BEGIN IONS
TITLE=CCMSLIB00006112554
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MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dexamethasone - 40.0 eV [Unknown]-
PI=PI
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INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006112554
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112554
SCANS=1
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435.073395	500936.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112555
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dexamethasone - 40.0 eV [Unknown]-
PI=PI
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INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112555
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112555
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006112556
PEPMASS=437.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
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PI=PI
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INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112556
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112556
SCANS=3
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006112557
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MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dexamethasone - 40.0 eV [Unknown]-
PI=PI
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INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112557
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112557
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006112558
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
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PI=PI
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INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N
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SPECTRUMID=CCMSLIB00006112558
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112558
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006112559
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
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PI=PI
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112559
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112559
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
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PI=PI
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SPECTRUMID=CCMSLIB00006112560
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112560
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006112561
PEPMASS=437.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dexamethasone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112561
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112561
SCANS=8
119.919296	302617.59375
202.1017	419.359985
284.121704	412594.5
292.118103	554215.8125
311.166199	2309418.0
331.171814	1929675.0
361.182587	611067584.0
362.186096	32650520.0
362.240387	664370.3125
364.080902	436895.40625
377.176086	789577.375
391.19339	43057300.0
392.19751	1175239.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112562
PEPMASS=437.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dexamethasone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112562
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112562
SCANS=9
121.176697	481952.90625
121.946701	332299.8125
146.222794	671417.625
173.496994	1909412.0
193.733597	684814.375
202.102097	496.76001
292.117615	630099.3125
311.165314	1880687.0
331.172607	2095586.0
361.182587	587549824.0
362.186005	27397470.0
377.178802	1038899.0
378.192413	529289.1875
391.19339	44494820.0
392.197296	1133933.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112563
PEPMASS=437.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dexamethasone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112563
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112563
SCANS=10
151.525803	405271.6875
171.687393	441258.8125
173.495804	1188652.0
185.480606	485521.3125
202.101898	408.399994
243.291901	442831.1875
311.165314	1486012.0
328.860199	504435.3125
331.171692	1408992.0
338.850494	429863.3125
359.4888	531531.8125
361.182587	494220416.0
362.186096	24989770.0
377.178192	872446.625
391.19339	38899360.0
392.194092	1265591.0
444.73819	540604.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112564
PEPMASS=437.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dexamethasone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112564
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112564
SCANS=11
119.867699	386904.40625
130.549606	482724.09375
136.802505	406386.40625
137.331894	387210.09375
146.661102	506425.8125
155.461197	461169.1875
156.139099	498780.1875
173.495697	1530466.0
198.408401	474517.0
202.101501	486.399994
238.4608	472903.3125
311.16861	1212711.0
331.171509	1701572.0
361.182587	293655904.0
362.186096	17341290.0
377.176392	621854.125
391.193207	24930650.0
392.200195	912931.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112565
PEPMASS=437.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dexamethasone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
INCHIAUX=UREBDLICKHMUKA-CXSFZGCWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112565
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112565
SCANS=12
125.912697	242440.0
133.489502	273469.40625
135.020004	254693.796875
137.489807	256363.40625
149.166199	318140.40625
150.745499	237673.90625
173.495804	801373.5
183.321396	275611.3125
202.102295	517.25
250.282303	295180.59375
299.888489	331735.8125
311.16571	630541.125
331.17511	633854.3125
343.598602	335389.5
361.182587	188544192.0
362.185913	9858813.0
377.174286	371120.5
377.314514	330599.09375
391.193207	14908020.0
392.197113	541237.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112566
PEPMASS=180.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112566
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112566
SCANS=13
58.540699	3921.98999
59.013699	12819.0
61.471802	3721.570068
64.432297	3573.360107
72.009102	453011.5
74.024696	85047.492188
93.0345	392482.90625
106.042503	60731.261719
107.050301	37938.390625
116.081902	4037.060059
117.034897	4901.589844
119.050201	1028093.0
129.028	3740.540039
133.053299	11996.360352
134.061295	37952.558594
136.076904	59116.75
140.631195	4642.669922
162.056305	18272.029297
163.040207	1165235.0
180.066498	1536990.0
197.723495	3851.580078
202.871796	5201.02002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112567
PEPMASS=180.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112567
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112567
SCANS=14
58.713299	6214.759766
59.013599	12680.419922
59.2356	6125.060059
62.333199	5680.669922
64.372704	6982.689941
72.009003	475557.09375
74.024597	104461.5
86.457397	6110.939941
86.640701	6666.790039
93.034401	427304.5
106.042397	64036.648438
107.050102	45190.410156
119.050201	1069145.0
126.282898	6612.950195
134.061203	28679.410156
136.076904	67506.726562
162.056702	30306.509766
163.040207	1356002.0
173.486496	7755.609863
180.066498	1780235.0
201.288895	21994.25
202.873703	21491.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112568
PEPMASS=180.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112568
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112568
SCANS=15
50.938499	9157.099609
59.013802	11734.700195
59.7948	7143.709961
72.009102	435991.3125
74.024696	87926.242188
84.559898	7960.919922
93.034599	416474.90625
106.042397	68400.8125
107.050301	45723.300781
112.816597	10323.099609
117.034401	8160.399902
119.050301	1058948.0
133.053696	14862.349609
134.061096	33906.308594
135.472	7969.75
136.076797	61878.460938
162.056305	26435.519531
163.040298	1254236.0
180.066605	1627572.0
201.288895	19617.949219
202.873306	22248.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112569
PEPMASS=180.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112569
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112569
SCANS=16
59.013802	9417.070312
72.009102	306411.6875
74.024696	62788.648438
93.034599	273915.3125
106.042603	35719.550781
107.0504	32958.578125
119.050301	746957.1875
133.053696	11904.400391
134.060898	30539.5
136.076706	48427.25
136.925598	8232.540039
139.413406	7852.120117
162.056107	18680.980469
163.040298	830162.0
180.066605	1142299.0
201.290802	8778.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112570
PEPMASS=180.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112570
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112570
SCANS=17
59.013802	12862.69043
69.440201	5331.910156
72.009003	227870.0
73.543098	5502.100098
74.024696	53778.820312
77.351898	6627.259766
83.966103	5227.859863
93.028198	11986.009766
93.0345	233433.5
100.005501	6701.029785
106.042397	31068.720703
107.050499	22288.119141
111.4534	7105.459961
118.991402	5390.52002
119.050301	544718.375
123.439102	4929.0
133.053894	6603.52002
134.0616	15366.160156
136.076797	30210.039062
137.871902	6084.959961
162.056396	10867.269531
163.040207	694652.8125
180.066605	904586.625
201.290298	12762.459961
202.872604	15126.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112571
PEPMASS=180.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Tyrosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112571
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112571
SCANS=18
72.009003	173994.5
74.024696	51341.890625
77.560501	3721.280029
85.6717	3704.360107
93.0345	745430.1875
95.966797	3977.560059
106.042503	56654.320312
107.050301	55780.230469
119.050201	700474.8125
132.686005	4566.799805
134.061005	23223.029297
136.076797	436131.3125
162.056198	47899.769531
162.466705	8978.820312
163.0401	4108468.0
163.615601	5670.77002
180.066696	33796.0
201.287292	7836.629883
202.8741	8237.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112572
PEPMASS=180.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Tyrosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112572
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112572
SCANS=19
68.551598	9086.490234
72.009003	138503.5
74.024696	38319.660156
87.327103	7096.370117
93.0345	625705.3125
106.042603	42681.578125
107.050301	46893.421875
119.050201	546942.3125
119.057999	10536.200195
134.061005	21245.160156
136.076797	385063.8125
160.119507	7358.319824
162.056107	46434.128906
163.040207	3348931.0
180.066101	17188.839844
201.290894	9709.80957
202.871094	12652.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112573
PEPMASS=180.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Tyrosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112573
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112573
SCANS=20
51.812599	5511.189941
57.185101	5318.140137
57.583599	5748.299805
70.4786	5300.850098
72.009003	79616.140625
74.024803	18078.599609
93.0345	292808.90625
95.308296	6035.169922
106.042603	23189.699219
107.0504	25189.529297
119.050201	278927.1875
134.061493	9243.639648
136.076797	192250.5
162.055893	20535.349609
163.040207	1600178.0
175.641296	5378.100098
180.066299	5519.959961
190.386002	6210.600098
201.288696	13686.799805
202.873093	11269.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112574
PEPMASS=180.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Tyrosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112574
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112574
SCANS=21
72.009003	33701.78125
74.024803	9111.519531
93.0345	167487.59375
101.633102	3480.030029
106.042198	9629.320312
107.050301	9686.919922
119.050201	147956.40625
123.973503	3726.959961
136.076797	96976.960938
162.055801	11200.830078
163.040207	839696.375
194.690598	3619.98999
201.2854	5541.029785
202.875595	5208.790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112575
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112575
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112575
SCANS=22
54.777599	11148.570312
59.013599	53768.28125
59.0172	20788.029297
62.530998	12884.259766
71.013603	67544.59375
74.024399	138386.59375
82.029602	40757.851562
84.045197	67080.679688
85.029198	129232.5
85.035599	20769.320312
98.340698	12453.5
100.040298	47183.449219
101.024101	45044.320312
102.055702	9984263.0
102.064301	1109350.0
102.068199	367397.3125
104.888603	12643.769531
128.035095	5681086.0
128.047104	464205.1875
128.052094	181201.90625
129.019699	16282.759766
145.368805	12632.05957
146.0457	4370520.0
146.059998	305915.1875
146.066299	147733.0
173.518707	20795.810547
182.548798	11776.450195
202.100906	341.600006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112576
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112576
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112576
SCANS=23
51.9795	52599.171875
59.013901	89210.546875
71.014	111607.796875
72.1679	61314.0
74.024498	258208.796875
75.274002	45935.71875
75.496002	45025.730469
82.0298	53274.171875
84.045097	185766.796875
85.029297	209722.40625
100.040703	102405.898438
101.024696	101818.296875
102.055801	19631570.0
102.064301	2216172.0
102.068298	705261.625
104.599403	45687.910156
105.086998	44393.390625
128.035095	11000130.0
128.047104	919566.375
128.0522	355072.09375
146.0457	8557510.0
146.059998	613645.125
146.066498	305831.90625
168.420807	59480.089844
174.817307	58559.230469
198.631302	45119.640625
199.720505	44370.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112577
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112577
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112577
SCANS=24
50.7061	73412.59375
59.013802	96279.421875
71.013901	106323.898438
74.024498	251036.59375
77.570099	69791.703125
80.944504	70516.546875
82.029999	88674.070312
82.755997	71131.46875
84.045502	115031.601562
85.029503	158085.40625
96.657501	69990.34375
100.040802	76971.546875
102.055702	15743890.0
102.064301	1749694.0
102.068199	514947.6875
106.953697	73573.703125
128.035095	8577538.0
128.046997	737023.375
128.052505	246994.90625
129.810898	71404.726562
132.3461	76944.28125
146.0457	6874813.0
146.059998	511536.59375
153.939804	77965.609375
173.497604	82484.460938
193.598999	80220.921875
202.101303	353.230011
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112578
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112578
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112578
SCANS=25
53.304699	68587.710938
65.439697	81211.796875
71.151802	67007.359375
74.024902	146124.40625
79.979797	70187.5
85.029404	98885.34375
89.346703	73631.34375
101.025101	117370.703125
102.055702	14914020.0
102.064301	1605292.0
102.068199	527904.8125
104.415001	82215.976562
108.228897	84876.953125
128.035095	8369699.0
128.046997	714056.125
128.052399	218164.09375
146.0457	6510486.0
146.059906	448174.3125
202.101303	375.910004
204.889496	77230.523438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112579
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112579
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112579
SCANS=26
54.456902	53623.160156
60.006802	60668.621094
74.024803	119637.796875
84.045502	69886.523438
85.029503	124193.0
86.115997	55779.058594
88.569	76553.742188
92.187302	66797.046875
97.527496	55431.839844
102.055801	10077070.0
102.064301	1126091.0
102.068298	316396.0
112.587402	55219.160156
128.035095	6041718.0
128.047104	495180.59375
128.052505	201587.203125
146.045807	4842641.0
146.059998	335120.59375
146.066101	173357.90625
202.101196	431.100006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112580
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Glutamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112580
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112580
SCANS=27
50.633202	62553.019531
85.0299	58661.480469
102.055801	6693372.0
102.064301	756338.125
110.962097	57580.21875
113.552803	67121.71875
128.035095	43776760.0
128.046997	3613953.0
128.052094	1396501.0
151.369797	63320.589844
154.286194	58398.730469
192.605103	59195.828125
202.101196	472.48999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112581
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Glutamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112581
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112581
SCANS=28
102.055702	2639944.0
102.064301	325242.59375
128.035095	18429430.0
128.046997	1613519.0
128.0522	586226.3125
181.927597	67166.046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112582
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Glutamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112582
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112582
SCANS=29
51.527699	19924.150391
57.871899	21820.830078
65.029404	23506.550781
88.329002	23817.410156
101.933998	46283.808594
102.055801	432054.0
102.064102	44383.449219
128.035202	3140663.0
128.047104	275952.6875
128.052094	96751.960938
139.991592	23092.539062
171.634995	24446.519531
202.101395	375.130005
203.158295	24165.310547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112583
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112583
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112583
SCANS=30
54.034901	42288.058594
56.050598	61485.070312
59.013699	118461.203125
62.5196	42252.289062
67.466202	36915.25
71.013702	105396.101562
73.917503	42138.730469
74.024597	398701.3125
81.8312	47716.308594
82.029503	87318.242188
84.045097	186812.0
85.029297	279395.6875
88.520798	47034.390625
100.0401	117280.601562
101.024101	134586.5
102.055901	24895950.0
128.035294	11179970.0
131.521896	53781.160156
146.0457	6552186.0
202.871201	52321.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112584
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112584
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112584
SCANS=31
56.050301	69460.976562
59.013599	96262.8125
68.059097	64320.519531
71.013496	58512.628906
74.0243	277042.3125
82.029503	95914.59375
84.044998	138036.90625
85.029099	253106.796875
100.040398	96179.273438
100.8255	55228.851562
101.0242	116654.796875
102.055702	20655120.0
102.594398	45523.929688
128.035095	8961323.0
129.019897	51713.761719
146.045593	5400125.0
157.818802	46892.769531
192.299194	45099.011719
201.070206	66803.742188
201.287796	131843.296875
202.872803	118436.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112585
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112585
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112585
SCANS=32
59.013401	77273.101562
65.591797	45283.140625
71.013496	68387.867188
74.024498	232555.5
82.029503	53675.5
84.045197	153906.796875
85.029099	232986.703125
100.040001	92708.828125
101.024101	103519.0
102.055702	17182610.0
103.126099	44032.210938
108.931602	40985.96875
112.008698	40289.550781
128.035095	7765769.0
128.505402	42766.109375
146.045593	4733933.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112586
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112586
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112586
SCANS=33
59.0135	61051.460938
71.013802	80818.132812
74.024399	265853.09375
81.963303	38602.140625
84.045403	81969.640625
85.029099	222771.5
91.025398	33451.0
100.040001	66316.289062
101.024498	60498.398438
102.055702	16037750.0
102.3405	35037.679688
128.035095	6800888.0
130.156006	38303.679688
146.045593	4359815.0
173.483704	46586.070312
201.289795	90086.6875
202.873199	86759.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112587
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112587
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112587
SCANS=34
59.013599	84803.96875
71.013802	68243.320312
74.024498	176363.296875
82.029404	36265.878906
84.044899	88661.546875
85.029099	191269.703125
100.039803	57983.988281
101.023903	56384.050781
102.055702	13139050.0
128.035095	6011105.0
145.655396	27297.900391
146.045593	3684649.0
201.2892	81667.40625
202.871994	70771.476562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112588
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Glutamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112588
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112588
SCANS=35
51.264198	7915.540039
83.211098	8322.169922
85.0298	8503.30957
101.024399	11266.730469
102.055702	5097994.0
111.876404	9709.429688
127.634804	36081.578125
128.035004	28972500.0
128.436996	35880.339844
142.553894	10250.299805
142.986801	10456.280273
146.045502	246513.296875
154.212006	10059.900391
170.795593	9551.820312
200.9142	10293.650391
201.069901	11079.94043
202.8741	11410.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112589
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Glutamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112589
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112589
SCANS=36
59.3018	42262.679688
73.372398	47872.160156
102.055702	7480782.0
128.035095	47781940.0
137.626907	48119.109375
167.144104	47798.640625
201.070602	82768.289062
201.289001	73387.429688
202.872101	59778.878906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112590
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Glutamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112590
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112590
SCANS=37
79.1334	33890.898438
102.055702	5100832.0
111.280602	39786.078125
128.035095	33103020.0
201.071594	68931.5625
201.291595	52414.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112591
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Glutamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112591
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112591
SCANS=38
64.402496	28560.769531
77.581902	29378.820312
84.878899	31348.310547
102.055702	4014369.0
103.712402	30038.470703
127.637001	59444.191406
128.035095	25768620.0
128.435501	46154.839844
135.550903	30872.339844
201.2892	63645.839844
202.872803	62858.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112592
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Glutamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=WHUUTDBJXJRKMK-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112592
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112592
SCANS=39
51.5849	20753.679688
69.667999	21384.050781
102.055702	3556842.0
127.636497	54343.128906
128.035095	22413050.0
128.435806	51326.699219
136.240204	23631.550781
178.332703	24756.800781
201.070602	31004.289062
201.288803	76843.601562
202.872894	61858.28125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112593
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Inositol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
INCHIAUX=CDAISMWEOUEBRE-GPIVLXJGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112593
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112593
SCANS=40
51.023899	14318.860352
51.668999	7168.299805
53.003201	13160.889648
55.0187	273975.40625
56.998001	17678.169922
57.034302	127649.398438
59.013599	827612.8125
61.857899	7286.680176
67.018898	14097.209961
68.997902	32219.089844
69.034401	166095.0
70.0056	7936.100098
71.013603	743816.875
72.992996	14219.849609
73.029297	269722.90625
73.538902	8768.799805
75.008698	27610.359375
79.018799	39882.519531
81.034203	46812.460938
83.013603	137089.40625
85.029297	423630.1875
87.008499	2240407.0
89.024101	140753.59375
95.013603	61536.03125
97.022697	14273.360352
97.029198	251991.90625
99.008499	576636.8125
100.016098	28191.400391
101.024101	210344.703125
104.095901	8000.120117
105.018997	19326.710938
107.014099	16185.330078
107.552498	8502.849609
111.008698	28273.759766
113.024399	100161.203125
117.019203	373852.3125
123.008499	21450.019531
125.0243	285397.09375
129.019302	54613.359375
141.019196	188555.09375
143.033493	12129.349609
147.029999	16821.779297
159.029999	124398.796875
161.045502	1207890.0
177.040298	78219.59375
179.056	1614192.0
201.072006	9031.610352
202.868896	11100.80957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112594
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Inositol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
INCHIAUX=CDAISMWEOUEBRE-GPIVLXJGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112594
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112594
SCANS=41
51.0238	27155.929688
55.0187	321537.6875
56.998001	17377.480469
57.034401	135261.796875
59.013599	868849.8125
59.019001	26349.529297
61.0966	9413.339844
64.7173	7974.669922
67.0186	13798.179688
68.998199	21591.150391
69.034401	169052.09375
71.013603	828105.5
72.992798	13738.589844
73.029297	272293.59375
73.527603	8004.080078
75.008499	46428.039062
79.018799	43253.289062
79.291801	8815.69043
81.034302	37320.460938
83.009003	11687.320312
83.013603	136837.203125
83.024002	7556.810059
84.021301	8568.179688
85.029297	492071.90625
87.008499	2411814.0
89.024101	146453.203125
95.013603	63250.480469
97.029198	278941.8125
99.008499	633647.8125
100.016296	29165.529297
101.0242	225989.59375
101.804802	8272.30957
105.019402	14054.549805
107.013702	18733.960938
111.008598	38179.261719
113.0243	99909.523438
117.019203	431842.40625
123.008499	16403.839844
125.0243	306590.90625
129.019501	59504.910156
131.034698	9567.610352
141.019104	208464.796875
147.030197	22614.990234
159.029907	145190.296875
161.045593	1278861.0
177.040298	66160.507812
179.056	1778962.0
201.289795	20912.089844
202.872101	22734.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112595
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Inositol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
INCHIAUX=CDAISMWEOUEBRE-GPIVLXJGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112595
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112595
SCANS=42
51.023701	25505.490234
53.002899	9562.219727
55.0187	296190.40625
56.9981	12061.679688
57.034401	123711.898438
59.013599	858114.875
59.019001	26217.910156
67.0187	23561.460938
68.998001	29637.25
69.034401	188419.796875
71.013603	784748.125
73.029297	284402.8125
75.008499	40020.269531
75.013	10149.339844
79.0187	44431.511719
81.034302	41712.730469
83.009102	10276.219727
83.013603	149162.703125
84.021797	10738.790039
85.029198	447253.40625
87.008499	2337111.0
89.0242	152090.59375
95.013603	80358.273438
96.9002	8336.669922
96.960503	8658.299805
97.022697	14302.290039
97.029198	268016.8125
99.008499	607409.3125
100.016197	32434.419922
101.0242	237550.90625
105.019203	16592.070312
107.013901	18022.929688
111.008698	35713.589844
113.0243	85806.148438
117.010498	20430.910156
117.019203	389155.59375
123.008698	15110.19043
125.0243	286849.90625
129.019196	58681.570312
141.019196	185512.296875
143.034805	11581.980469
147.030396	19852.400391
159.029907	132477.796875
161.045593	1208960.0
177.040497	80090.148438
179.056	1736270.0
201.2901	18283.710938
202.872498	20930.279297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112596
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Inositol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
INCHIAUX=CDAISMWEOUEBRE-GPIVLXJGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112596
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112596
SCANS=43
51.023899	16724.640625
53.561901	7070.47998
55.0187	205991.5
55.946098	8870.209961
57.034302	80416.101562
58.2286	8678.599609
59.013599	584645.125
65.236298	7694.879883
67.018898	11766.169922
67.133202	8074.990234
68.9981	17168.740234
69.034401	117519.0
71.013603	507626.09375
73.029198	181492.90625
75.008499	28251.169922
79.0187	27150.330078
81.034401	24300.339844
83.013603	96468.296875
85.029198	311224.09375
87.008499	1442965.0
87.018097	39266.488281
89.0242	87906.710938
95.013496	34896.320312
95.020302	9534.910156
97.029198	156668.40625
99.008499	404003.1875
100.016098	13117.759766
101.018097	8821.05957
101.0242	125255.601562
105.019096	11174.429688
107.013199	11036.759766
111.008598	20210.900391
113.024399	54585.480469
117.019203	232932.5
123.008598	11449.179688
125.0243	193581.59375
129.019394	40275.558594
141.019104	111437.5
147.029694	16474.539062
149.212006	8385.009766
159.0298	74715.09375
161.045502	772488.8125
177.040405	45201.449219
179.056	1016800.0
201.070999	11594.110352
201.291794	24423.980469
202.869797	26597.380859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112597
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Inositol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
INCHIAUX=CDAISMWEOUEBRE-GPIVLXJGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112597
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112597
SCANS=44
54.889801	9163.459961
55.0187	123075.5
55.699902	9459.610352
56.805698	8492.990234
57.034302	47057.140625
57.604401	9192.599609
59.013599	340234.40625
68.997902	13072.360352
69.034401	63840.640625
71.013603	286731.3125
73.029198	99028.132812
75.008499	11487.30957
79.018997	15569.990234
81.034401	18004.949219
83.013603	52681.75
85.029198	164078.703125
87.008499	876038.8125
89.024101	54062.660156
95.013603	26780.220703
97.029198	89581.382812
99.0019	14019.889648
99.008499	233884.90625
100.016502	11564.950195
101.0242	80924.5
101.280899	8454.849609
111.009003	8671.959961
113.024399	32220.560547
117.019096	140704.0
125.0243	128861.898438
129.019608	18800.960938
131.035004	8545.139648
133.6604	8986.400391
141.019302	70795.6875
147.029495	11406.25
157.718903	9658.330078
159.029907	50008.308594
161.045502	433262.8125
177.040695	20082.529297
179.056	640943.375
201.289093	18284.25
202.872101	20679.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112598
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Inositol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
INCHIAUX=CDAISMWEOUEBRE-GPIVLXJGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112598
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112598
SCANS=45
59.013901	20422.390625
65.535896	3413.139893
67.405602	3236.530029
69.034599	18313.949219
71.013802	26292.279297
73.029404	22173.820312
75.008698	25151.800781
79.019096	3753.350098
81.0345	27282.929688
83.013802	21915.039062
85.0243	6507.549805
85.029404	93541.882812
87.008698	472225.8125
89.0242	5138.359863
95.013397	7529.299805
95.240501	4295.689941
97.022697	4853.209961
97.029297	89619.867188
99.008598	146900.0
99.044998	8524.410156
101.0243	69597.328125
105.019302	22690.220703
107.013802	11301.870117
111.008797	7049.990234
113.024498	37015.449219
117.019302	592332.125
120.058098	4585.240234
123.008698	8706.519531
125.024498	135527.0
129.019394	65829.070312
131.035202	23453.619141
135.081497	6965.700195
141.019302	331596.3125
143.035095	15650.25
147.0298	25399.5
159.030106	430197.3125
160.483002	7141.77002
161.045593	3851723.0
161.609406	4961.009766
187.1539	3554.629883
201.072906	6604.680176
201.289307	8010.160156
202.873398	6998.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112599
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Inositol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
INCHIAUX=CDAISMWEOUEBRE-GPIVLXJGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112599
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112599
SCANS=46
59.013802	51123.300781
61.8423	8681.209961
64.970703	8112.259766
65.708099	8308.360352
69.0345	28979.119141
71.013802	51752.609375
73.029503	32999.710938
73.0755	8537.290039
75.008698	43084.96875
75.738098	8939.490234
81.034401	46542.078125
83.013802	37739.289062
85.029404	174914.90625
87.008698	925840.5
89.0243	16888.480469
95.013702	15712.639648
97.029297	163394.5
99.008598	290146.3125
101.024399	114356.796875
105.019302	44654.96875
111.0084	14926.639648
113.024498	67047.796875
117.019302	1117465.0
123.008301	10731.490234
125.024498	233409.796875
129.019501	123230.703125
131.034805	49119.660156
135.081894	9139.080078
141.019302	636345.375
143.034897	28451.640625
147.029907	57573.609375
159.029999	825138.0
160.484497	13910.849609
161.045593	7291486.0
161.608505	11055.580078
185.7892	9085.580078
201.291199	20426.839844
202.872192	19645.880859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112600
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Inositol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
INCHIAUX=CDAISMWEOUEBRE-GPIVLXJGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112600
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112600
SCANS=47
59.013802	36076.628906
69.034599	25766.109375
70.998299	7077.560059
71.013901	26250.800781
73.029503	30221.189453
75.008698	38985.738281
81.0345	25901.740234
83.013901	24056.669922
85.029404	108354.203125
87.008698	625926.6875
89.0242	12018.94043
95.013496	9158.709961
97.029297	113162.898438
99.008698	202241.0
101.024399	92214.398438
102.407501	8531.389648
103.799896	9073.860352
105.019402	23760.160156
107.014	9374.240234
113.024498	44091.300781
117.019302	793991.625
123.008499	8485.639648
125.024498	168123.5
129.019501	92362.007812
131.034897	29471.890625
135.081406	8851.599609
141.019302	454046.6875
143.034698	16827.769531
147.029694	32028.099609
159.030106	581789.625
160.483093	8644.929688
161.0457	5270623.0
201.070496	15456.389648
201.288895	20620.080078
202.873505	25769.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112601
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Inositol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
INCHIAUX=CDAISMWEOUEBRE-GPIVLXJGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112601
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112601
SCANS=48
56.193001	7349.839844
58.795101	7154.850098
59.013699	13702.339844
60.317902	8330.870117
81.0345	10527.599609
83.014297	10949.049805
85.029503	26726.490234
85.240196	8656.339844
86.099403	9139.55957
87.008797	190407.796875
97.029297	29746.230469
99.008598	59964.929688
101.024696	16652.480469
105.019302	9778.629883
106.734299	8227.599609
113.024498	16599.599609
117.019302	224341.203125
125.024399	57995.769531
128.817703	8892.379883
129.019302	26488.179688
141.019394	127931.5
159.030106	185643.40625
161.0457	1592485.0
201.072296	13190.370117
201.287094	27762.060547
202.875198	26654.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112602
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xylitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+
INCHIAUX=HEBKCHPVOIAQTA-SCDXWVJYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112602
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112602
SCANS=49
55.0187	1382873.0
55.720299	103634.398438
57.0345	405713.09375
59.013599	20192750.0
64.543404	116312.796875
69.0345	266663.1875
71.013603	12466110.0
73.029297	2654520.0
73.330902	111601.296875
83.013496	342158.8125
83.018799	122964.796875
85.029297	1403875.0
86.1754	118864.703125
89.0242	10012480.0
91.039803	448760.0
97.029198	458678.3125
101.0242	3979681.0
113.0242	361030.1875
119.034698	615482.0
120.108498	122012.0
131.0345	418235.90625
133.050903	173957.5
133.533997	121067.898438
146.615097	117763.703125
149.044693	153028.203125
151.061096	7920954.0
173.503601	145648.0
201.070206	174857.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112603
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xylitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+
INCHIAUX=HEBKCHPVOIAQTA-SCDXWVJYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112603
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112603
SCANS=50
55.0186	28262.970703
57.034302	38089.710938
59.0135	3450890.0
59.018799	91006.117188
59.549099	15748.620117
68.629204	16543.580078
69.034203	49573.570312
71.013496	4740108.0
73.029099	910901.3125
81.535599	18334.0
83.013603	36529.828125
85.023499	22247.730469
85.029099	802820.875
89.024002	8269576.0
91.035103	17080.169922
91.039703	181742.703125
94.574203	16851.320312
97.022797	18978.269531
97.028999	517707.3125
101.024002	6559165.0
103.039703	101323.101562
107.049797	146751.59375
113.0242	2060569.0
115.039497	39797.429688
119.034698	1362477.0
123.403503	18751.349609
131.034805	2552603.0
133.0504	914926.875
136.015793	24277.640625
201.289093	29279.460938
202.872299	33536.328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112604
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xylitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+
INCHIAUX=HEBKCHPVOIAQTA-SCDXWVJYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112604
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112604
SCANS=51
59.0135	7077634.0
59.018799	234022.0
69.034203	101694.796875
71.013496	9283932.0
71.0205	274872.0
73.029099	1831503.0
83.013603	115135.296875
85.029099	1654285.0
89.024002	15863210.0
89.033997	393289.3125
89.827103	51275.339844
91.039803	358159.8125
97.028999	1033633.0
101.024002	12309880.0
103.039597	236803.5
107.049797	140464.40625
113.0242	4163857.0
115.039703	78980.476562
119.034698	2814850.0
131.034805	5421656.0
133.050507	1785530.0
136.017105	61119.519531
180.261307	59080.851562
201.070206	90290.0
201.290497	117460.101562
202.871307	68569.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112605
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xylitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+
INCHIAUX=HEBKCHPVOIAQTA-SCDXWVJYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112605
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112605
SCANS=52
59.0135	6588012.0
69.419701	119114.203125
71.013496	9086670.0
72.463097	120616.703125
73.029099	1611095.0
81.858002	123620.203125
83.539803	135909.5
85.029099	1381276.0
87.169701	132037.203125
89.024002	15491400.0
91.039497	259572.296875
94.818604	167326.5
97.029099	905153.3125
101.024002	11925070.0
103.039803	149561.296875
107.049896	209530.703125
113.0242	4144695.0
114.442902	123600.398438
116.7304	134132.40625
119.034698	2439643.0
131.034805	5189127.0
133.050507	1743653.0
173.485794	211028.40625
201.071701	226469.59375
201.290497	349796.6875
202.872498	285968.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112606
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xylitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+
INCHIAUX=HEBKCHPVOIAQTA-SCDXWVJYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112606
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112606
SCANS=53
51.320301	113833.398438
57.425098	108378.5
59.0135	3222674.0
71.013496	4170518.0
73.029099	830168.875
74.163399	118848.703125
85.029099	819543.1875
89.024002	6940047.0
91.039398	128250.203125
93.927902	116359.296875
97.029099	354561.90625
101.024002	5512839.0
105.920197	123753.601562
111.843399	108167.0
113.0242	1893867.0
115.835503	115952.601562
115.926201	99640.632812
119.034698	1127559.0
123.903801	103391.203125
131.034698	2472210.0
133.050598	711650.375
201.289398	392053.8125
202.872696	273276.8125
203.132599	112988.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112607
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xylitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+
INCHIAUX=HEBKCHPVOIAQTA-SCDXWVJYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112607
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112607
SCANS=54
56.4258	64227.660156
57.411201	60646.789062
59.0135	1053694.0
62.0233	59686.769531
62.601101	64901.128906
71.013496	1374255.0
73.028999	187567.90625
85.028999	225729.59375
89.024002	2276303.0
97.0289	156805.90625
101.024002	1762088.0
105.393799	68811.453125
107.050201	153719.703125
113.0242	571118.5
119.0345	442163.3125
131.034805	803506.8125
133.050507	247323.0
173.503098	119560.296875
194.431	65063.480469
201.290298	178639.5
202.872101	135450.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112608
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xylitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+
INCHIAUX=HEBKCHPVOIAQTA-SCDXWVJYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112608
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112608
SCANS=55
52.027401	3297.639893
55.0187	20958.330078
57.034599	6040.220215
59.010101	10457.660156
59.013599	333946.3125
59.017399	63992.929688
59.019299	13130.80957
59.082802	3636.01001
66.366997	3638.100098
69.034599	7228.149902
71.013603	254079.296875
71.0186	37080.980469
73.029198	46370.769531
73.034302	7315.600098
81.603104	3695.620117
83.014	4911.990234
85.029198	23621.369141
85.496498	4156.75
89.0242	82647.15625
89.030998	10344.709961
91.040298	6001.410156
97.029701	6053.02002
101.0242	82990.648438
107.050102	28778.779297
110.095901	3768.689941
113.0243	11130.759766
127.433403	3302.780029
131.035599	6500.140137
151.061096	281211.3125
151.076004	15754.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112609
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xylitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+
INCHIAUX=HEBKCHPVOIAQTA-SCDXWVJYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112609
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112609
SCANS=56
55.0187	21329.25
57.0345	11296.169922
59.010101	10821.900391
59.013599	321833.90625
59.017399	62217.890625
59.019299	12719.200195
61.380501	3358.98999
67.014	3443.77002
69.034798	6981.379883
71.013603	232122.296875
71.0186	33557.238281
71.021103	8255.790039
71.112	3640.060059
73.029297	40714.859375
83.014	8534.80957
85.029297	21950.240234
89.0242	72008.476562
89.030998	7932.660156
91.040497	7008.459961
97.029503	5206.069824
101.0242	71367.960938
107.050102	29664.710938
113.024498	7750.620117
119.0354	4167.25
122.378799	3296.649902
126.424698	3346.679932
130.013504	3190.75
131.035797	4561.379883
138.535004	3700.469971
151.061096	228569.296875
151.076096	12109.830078
173.160904	4235.700195
173.645996	5063.430176
182.7556	3452.699951
191.779694	3737.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112610
PEPMASS=149.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Arabinose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]([C@H](C=O)O)O)O)O
INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1
INCHIAUX=PYMYPHUHKUWMLA-VAYJURFESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112610
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112610
SCANS=57
50.215099	3066.899902
51.879101	3853.969971
52.9282	3192.649902
54.389301	3052.209961
59.0135	9760.209961
63.167702	3224.179932
71.013496	14819.80957
73.3564	3383.0
89.024002	32247.490234
101.024101	11654.94043
109.468597	3845.050049
113.0242	12870.150391
131.034805	46612.570312
173.503693	5063.22998
201.071304	5144.810059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112611
PEPMASS=149.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Arabinose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]([C@H](C=O)O)O)O)O
INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1
INCHIAUX=PYMYPHUHKUWMLA-VAYJURFESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112611
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112611
SCANS=58
59.013599	13117.150391
65.876602	3361.22998
71.013603	16161.839844
87.125099	3716.600098
89.0243	33990.46875
101.024902	7811.02002
113.024498	9110.549805
131.035004	43215.320312
148.759094	4090.389893
201.289703	8515.299805
202.871094	8269.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112612
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maleic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C\C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
INCHIAUX=VZCYOOQTPOCHFL-UPHRSURJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112612
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112612
SCANS=59
54.103298	459201.40625
70.8489	933871.6875
71.013496	433824000.0
71.020599	11356690.0
71.178802	882982.3125
80.8311	389948.1875
85.880096	511633.3125
87.816803	398624.8125
89.001099	391285.6875
89.282097	374664.40625
115.003304	40954640.0
127.851196	425000.09375
141.466293	506262.09375
187.942307	451671.59375
201.2892	1459322.0
202.873093	1277971.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112613
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maleic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C\C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
INCHIAUX=VZCYOOQTPOCHFL-UPHRSURJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112613
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112613
SCANS=60
55.827	436990.59375
61.161301	481192.1875
70.848801	789457.3125
71.013496	395125312.0
71.020599	9924257.0
71.178902	912545.375
101.674103	475007.3125
106.311203	433992.40625
115.003403	36687392.0
180.092606	506105.1875
189.465897	487787.90625
201.071594	588969.6875
201.288696	1311845.0
202.875	1376038.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112614
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maleic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C\C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
INCHIAUX=VZCYOOQTPOCHFL-UPHRSURJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112614
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112614
SCANS=61
66.261002	397044.6875
70.848999	890436.0
71.013496	407276416.0
71.178802	897094.3125
83.476501	405251.40625
96.603996	450041.90625
115.003403	37851792.0
123.048203	470716.6875
192.182602	516841.59375
201.129105	511735.1875
201.289703	1217947.0
202.872894	1217829.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112615
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maleic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C\C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
INCHIAUX=VZCYOOQTPOCHFL-UPHRSURJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112615
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112615
SCANS=62
53.236698	434222.09375
67.581596	377430.1875
71.013496	397016192.0
71.179001	507686.40625
79.855202	469062.0
97.122101	477564.90625
115.003403	37723008.0
155.025497	462019.0
201.070496	781908.8125
201.2883	1047254.0
202.873398	1058538.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112616
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maleic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C\C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
INCHIAUX=VZCYOOQTPOCHFL-UPHRSURJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112616
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112616
SCANS=63
53.6968	485485.59375
62.5242	457046.0
70.848602	601390.8125
71.013496	426108704.0
71.178802	563725.625
73.717201	499146.59375
89.1717	579027.1875
107.026802	461717.90625
115.003403	42530320.0
168.417099	443848.1875
201.070496	794361.8125
201.288101	780196.3125
202.873795	953064.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112617
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maleic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C\C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
INCHIAUX=VZCYOOQTPOCHFL-UPHRSURJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112617
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112617
SCANS=64
54.587299	499574.6875
55.470001	391139.3125
70.8489	1000203.0
71.013496	340324608.0
71.178703	845756.3125
76.489998	416628.5
201.2892	1587658.0
202.872498	1208133.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112618
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maleic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C\C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
INCHIAUX=VZCYOOQTPOCHFL-UPHRSURJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112618
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112618
SCANS=65
71.008797	1778192.0
71.013603	47955960.0
71.018501	9047296.0
71.021103	1824878.0
71.475197	56618.519531
98.559502	76082.34375
115.003502	7085129.0
115.013603	692885.1875
115.018204	253447.703125
190.349792	67738.148438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112619
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maleic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C\C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
INCHIAUX=VZCYOOQTPOCHFL-UPHRSURJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112619
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112619
SCANS=66
53.7411	67223.976562
59.5783	75469.210938
71.008797	2035270.0
71.013603	50510220.0
71.018501	9406695.0
71.021004	1698178.0
115.003502	7103552.0
115.013702	739860.125
173.518005	167830.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112620
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maleic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C\C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
INCHIAUX=VZCYOOQTPOCHFL-UPHRSURJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112620
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112620
SCANS=67
50.159199	78295.039062
56.532101	84644.25
63.920399	77665.898438
65.207901	77046.609375
69.829201	86034.3125
71.008797	2204797.0
71.013603	56056312.0
71.018501	10286860.0
71.021004	2032778.0
80.089104	90946.976562
109.919701	89528.039062
115.003502	7797692.0
115.013603	712344.1875
115.018097	297303.8125
183.505997	84093.523438
202.1017	292.660004
202.111694	95206.1875
203.1819	87017.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112621
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maleic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C\C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
INCHIAUX=VZCYOOQTPOCHFL-UPHRSURJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112621
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112621
SCANS=68
52.278801	80293.898438
64.526497	76311.84375
71.007797	1538023.0
71.012398	40608200.0
71.017403	8698411.0
71.020103	1616495.0
78.926399	72828.523438
115.001701	5404830.0
115.011803	604756.3125
126.101799	82936.609375
141.488403	90009.539062
202.075607	5422.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112622
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maleic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C\C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
INCHIAUX=VZCYOOQTPOCHFL-UPHRSURJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112622
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112622
SCANS=69
53.5298	57076.0
65.512901	69801.046875
66.226997	59256.648438
70.873703	60603.339844
71.008904	1428214.0
71.013603	34517620.0
71.0186	6947474.0
71.021103	1268600.0
71.055298	57661.488281
76.8479	63035.128906
88.586899	64780.21875
109.442101	62401.210938
115.003502	4543707.0
115.013702	452833.8125
117.221901	63746.441406
140.841904	80588.320312
153.167099	63222.578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112623
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maleic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C\C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
INCHIAUX=VZCYOOQTPOCHFL-UPHRSURJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112623
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112623
SCANS=70
54.1931	7651.109863
71.008797	312609.0
71.013603	8001004.0
71.0186	1491886.0
71.021103	274685.6875
92.518898	7258.899902
104.336899	8235.209961
108.127403	9605.280273
130.240799	8484.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112624
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maleic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C\C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
INCHIAUX=VZCYOOQTPOCHFL-UPHRSURJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112624
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112624
SCANS=71
55.1833	7683.839844
68.351501	8492.150391
71.008797	319528.90625
71.013603	8018022.0
71.018501	1475657.0
71.021103	278767.0
98.860199	7565.759766
190.147705	8480.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112625
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maleic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C\C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
INCHIAUX=VZCYOOQTPOCHFL-UPHRSURJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112625
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112625
SCANS=72
51.509201	69084.671875
67.383301	70168.34375
71.008797	1462581.0
71.013603	38744080.0
71.018501	7048635.0
71.021004	1450974.0
74.682198	77253.0
91.149399	65008.410156
170.656403	71326.03125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112626
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maleic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C\C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
INCHIAUX=VZCYOOQTPOCHFL-UPHRSURJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112626
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112626
SCANS=73
62.914398	82941.398438
71.008797	1551181.0
71.013603	41837540.0
71.018501	7586384.0
71.021004	1616495.0
71.191704	68685.320312
91.535004	82874.007812
142.829895	85509.96875
166.315598	68608.601562
202.101395	315.350006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112627
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maleic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C\C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-
INCHIAUX=VZCYOOQTPOCHFL-UPHRSURJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112627
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112627
SCANS=74
62.7794	66717.773438
71.008797	1273876.0
71.013496	33403180.0
71.018501	6409323.0
71.021004	1197558.0
97.083603	81606.859375
130.336304	75730.078125
181.297607	77136.671875
202.101501	323.779999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112628
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=beta-D-Mannopyranose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1
INCHIAUX=WQZGKKKJIJFFOK-RWOPYEJCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112628
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112628
SCANS=75
50.262199	4161.819824
55.0186	19420.869141
56.998001	4585.540039
57.034401	6958.120117
59.0135	1185653.0
59.018799	36910.609375
62.787899	3702.600098
65.998199	3790.790039
71.013496	227704.0
79.017303	6166.879883
83.013702	8674.410156
84.990303	10674.780273
85.029099	25443.859375
89.024002	182186.90625
89.942398	3360.27002
94.040703	5865.740234
95.013199	11164.160156
101.024002	93147.59375
107.012703	6003.899902
113.0242	30455.210938
119.034698	60085.949219
122.035599	20277.380859
135.007599	4559.77002
135.044403	3893.320068
156.798996	4106.959961
164.033905	32486.580078
179.057098	77168.070312
179.073593	6878.879883
201.071701	4781.350098
201.289597	9184.879883
201.473999	4672.609863
202.871902	8277.790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112629
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=beta-D-Mannopyranose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1
INCHIAUX=WQZGKKKJIJFFOK-RWOPYEJCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112629
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112629
SCANS=76
55.018501	15443.339844
56.997898	5110.180176
57.034302	6576.0
59.0135	1218327.0
59.5196	3532.27002
71.013496	227449.40625
79.017303	8636.099609
83.013901	7186.819824
84.990402	11973.969727
85.029099	25134.039062
89.024002	201609.796875
95.013397	9415.370117
101.024002	103889.703125
107.012604	5647.709961
113.0242	36002.628906
119.034698	71048.632812
122.035698	15605.089844
128.727997	3664.860107
135.007996	5250.850098
164.034103	28457.359375
175.916	3327.340088
178.341003	3841.360107
179.057297	68816.34375
181.320007	3460.969971
201.070496	5659.100098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112630
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=beta-D-Mannopyranose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1
INCHIAUX=WQZGKKKJIJFFOK-RWOPYEJCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112630
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112630
SCANS=77
52.259602	3560.0
52.840599	4132.189941
55.0186	19393.109375
56.998001	5826.470215
57.034302	5161.629883
58.943001	3691.98999
59.0135	1150872.0
59.018902	30391.289062
65.998199	4660.689941
71.013496	211969.90625
77.283203	3371.889893
79.017303	5246.629883
81.429703	3857.330078
83.013496	10167.389648
84.990501	8159.830078
85.029099	26639.550781
89.024101	179241.203125
94.040398	6844.830078
95.013397	7981.299805
101.024002	81883.953125
107.012199	5017.02002
112.111603	3675.320068
113.0242	29581.830078
119.034698	70330.289062
122.036003	18527.910156
135.007507	6347.330078
135.031601	4588.649902
147.727203	3607.840088
164.033798	27213.900391
179.057098	75080.953125
179.073395	7238.879883
194.966995	3940.97998
201.070908	6353.189941
201.288101	15320.110352
202.873901	17932.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112631
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=beta-D-Mannopyranose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1
INCHIAUX=WQZGKKKJIJFFOK-RWOPYEJCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112631
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112631
SCANS=78
52.079102	3523.280029
53.872799	3506.100098
55.0186	11096.049805
56.997898	4711.080078
57.034302	8600.320312
59.0135	1129424.0
59.018902	28203.109375
64.165001	3473.830078
65.998199	7153.319824
71.013496	199112.40625
79.017502	7770.25
83.013397	4278.859863
84.816597	4108.029785
84.990501	8746.080078
85.029198	25284.419922
89.024101	179851.703125
94.040901	4644.540039
95.013496	7939.259766
101.024002	88625.46875
103.005203	3399.949951
107.011597	3492.699951
113.0242	31699.820312
119.034698	71829.703125
122.035599	18926.630859
135.006699	5433.689941
164.033798	30528.970703
179.057205	65581.21875
201.286804	14087.19043
202.875504	14831.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112632
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=beta-D-Mannopyranose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1
INCHIAUX=WQZGKKKJIJFFOK-RWOPYEJCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112632
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112632
SCANS=79
55.0186	19353.400391
55.801498	3277.209961
56.998199	3468.689941
57.034302	4817.240234
57.327702	3697.790039
59.0135	1116452.0
64.857002	3187.72998
71.013496	202112.796875
73.029297	6184.209961
73.791702	3842.280029
75.706596	3353.409912
79.017197	8718.209961
83.013603	4739.899902
84.990196	8027.919922
85.029099	24280.519531
88.994102	4355.419922
89.024101	176645.296875
94.041	5496.950195
95.013496	8467.379883
101.024002	89330.789062
107.012299	4862.109863
113.0243	27594.970703
119.034698	61919.269531
122.035698	18509.179688
135.007996	4395.009766
135.031296	5943.069824
135.044601	4943.589844
164.034103	21330.269531
173.486893	4144.509766
179.057205	73766.1875
179.072296	5136.02002
201.283997	9334.889648
202.877197	8511.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112633
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=beta-D-Mannopyranose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1
INCHIAUX=WQZGKKKJIJFFOK-RWOPYEJCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112633
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112633
SCANS=80
59.0135	49119.609375
70.176399	3187.939941
71.013496	28344.419922
74.0336	3226.810059
80.690498	3765.23999
87.0084	12732.799805
89.024101	123920.101562
101.024101	70470.523438
110.808098	3650.919922
113.0242	43555.601562
119.034698	85719.109375
131.034805	18213.810547
131.115997	4468.390137
131.553101	4072.02002
143.034698	68936.648438
149.032394	3499.540039
149.045303	9271.919922
159.301697	3650.51001
161.045593	54802.351562
164.034302	10718.740234
201.070007	4293.0
201.289093	5066.959961
201.660904	3844.169922
202.873306	5627.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112634
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=beta-D-Mannopyranose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1
INCHIAUX=WQZGKKKJIJFFOK-RWOPYEJCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112634
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112634
SCANS=81
50.662601	3757.419922
59.0135	49352.191406
61.260601	3727.629883
71.013496	29452.669922
87.008202	11061.009766
87.739899	3495.459961
89.024101	126853.5
96.924698	3447.330078
101.024002	70240.867188
113.0242	44748.070312
119.034698	95722.773438
125.024399	8838.700195
131.034897	20904.359375
138.738693	3742.419922
143.034607	74709.25
149.046295	9367.740234
161.045502	62313.011719
164.034195	9658.679688
176.5625	4394.279785
201.072495	6222.740234
202.871704	5178.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112635
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=beta-D-Mannopyranose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1
INCHIAUX=WQZGKKKJIJFFOK-RWOPYEJCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112635
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112635
SCANS=82
51.744801	3343.629883
59.010799	3291.360107
59.0135	53784.96875
71.013496	35432.371094
87.008301	9329.410156
89.024101	129390.898438
101.024002	63954.011719
104.366501	3651.409912
113.0242	42722.578125
119.034698	94834.679688
131.034698	18412.320312
135.044403	3957.01001
135.081406	4236.649902
143.034698	64830.160156
149.045105	10464.889648
161.045502	54445.601562
164.033707	8337.330078
176.531006	3679.52002
201.070694	5095.939941
201.289398	5884.319824
202.871704	6038.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112636
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sorbitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112636
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112636
SCANS=83
55.0187	1877630.0
57.034302	558198.3125
59.013599	14976690.0
65.916801	114834.296875
67.205399	95210.90625
69.034401	340977.5
71.013702	11068170.0
72.185402	110945.5
73.029297	3597832.0
75.774399	107148.0
83.013702	554259.875
84.612701	118002.398438
85.023804	111275.0
85.029297	1986560.0
89.0242	7766039.0
91.040703	105979.101562
95.013199	133276.0
97.029198	629134.875
101.0242	6548030.0
103.040001	108200.203125
113.015999	144201.703125
113.024399	1247800.0
115.039803	635316.8125
119.034897	1363336.0
121.050797	154422.09375
123.302101	102549.601562
131.034897	508425.59375
149.045807	317557.59375
161.044907	155397.5
163.061295	1005223.0
181.071701	11661300.0
201.069794	157064.59375
201.289993	355597.8125
202.871994	334859.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112637
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sorbitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112637
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112637
SCANS=84
50.4076	73390.3125
53.983299	80822.101562
55.0187	1561402.0
56.997799	101589.5
57.034401	561223.0
58.005798	121001.398438
59.013599	13741890.0
69.034401	275631.8125
71.013603	10441070.0
73.029297	3250302.0
83.013702	507222.1875
85.024399	106862.203125
85.029297	1456775.0
89.0242	6169490.0
91.040001	145818.09375
95.013496	83721.632812
96.027702	71087.328125
97.028999	449216.3125
97.255402	84135.242188
101.0242	5342952.0
103.040199	103062.703125
113.0243	800616.0
115.040001	483125.6875
119.034698	924452.0
121.051102	112108.601562
131.034897	476164.6875
137.524597	77236.90625
149.045197	260482.796875
161.045898	78805.078125
163.061295	572219.8125
181.071701	8699364.0
201.291199	158918.703125
202.871597	105025.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112638
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sorbitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112638
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112638
SCANS=85
54.5121	89090.390625
55.0187	1554423.0
57.034401	445584.8125
59.013599	12324660.0
59.019001	341748.8125
69.034401	335613.09375
71.013603	9725673.0
73.029297	3092322.0
83.013603	543946.3125
85.029198	1337337.0
89.0242	6587947.0
91.040199	177837.5
93.259499	97354.632812
97.029297	373225.59375
101.0242	5671488.0
101.177597	100309.601562
103.039803	114971.101562
113.024399	558865.8125
115.039902	506635.90625
119.034897	983604.625
121.050499	133974.90625
131.034897	392566.3125
149.046707	111997.601562
161.045502	131117.40625
163.061295	783114.375
181.071701	9295012.0
201.072296	98325.65625
201.290405	354281.3125
202.872803	282791.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112639
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sorbitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112639
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112639
SCANS=86
53.523102	105430.898438
55.0187	1380688.0
57.034401	537906.8125
58.005798	141027.0
59.013599	12665260.0
69.034599	258516.296875
71.013702	9658809.0
73.029297	3071858.0
83.013603	621730.375
85.029297	1491107.0
89.0242	6173248.0
91.040001	190007.59375
97.029198	526854.6875
101.0242	4836293.0
113.0243	858361.375
115.039803	415192.0
119.034798	982235.125
131.034698	374339.6875
149.045502	334011.8125
163.061203	654266.625
163.075699	139748.09375
181.071701	8438320.0
201.071396	191672.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112640
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sorbitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112640
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112640
SCANS=87
52.619801	93988.710938
55.0187	1274336.0
57.034401	366101.90625
58.289101	106771.398438
59.013599	10652410.0
59.019001	294195.3125
63.897499	96383.726562
69.0345	124158.398438
71.013702	8577750.0
73.029297	2815221.0
74.306602	103083.0
78.197403	87875.921875
80.843803	119908.101562
83.013603	515102.1875
85.029297	1090199.0
89.0242	5562838.0
97.029099	421178.1875
101.0242	4564679.0
103.040497	116787.398438
113.0242	772798.5
115.0401	281253.59375
119.034798	812056.6875
121.050499	120930.5
131.034897	315340.8125
143.033707	132063.703125
153.5737	118851.601562
155.304306	100725.703125
161.045395	106351.296875
163.061203	681122.375
181.071701	7796939.0
201.071106	178965.203125
201.2892	395168.59375
202.873306	438803.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112641
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sorbitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112641
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112641
SCANS=88
51.765499	3552.179932
52.896999	3782.649902
55.018799	14786.099609
57.034302	11883.269531
57.561401	4209.310059
59.013599	1051956.0
64.357201	3443.0
69.034401	14406.290039
71.013603	1140361.0
71.050003	6255.919922
73.029198	634860.3125
81.034203	12071.269531
83.013603	93797.820312
85.029198	378237.5
87.008499	90607.40625
87.039803	3500.379883
87.044899	43342.359375
89.024101	2348695.0
91.034302	4834.299805
91.039803	52895.140625
95.013496	29946.050781
97.029198	243519.703125
98.870499	3366.909912
99.008698	4254.209961
99.044899	19589.820312
100.744499	5123.02002
101.024101	4601847.0
101.305	4328.120117
103.039803	88543.421875
109.030197	4508.0
113.0243	1008221.0
115.039902	505721.5
119.034798	838967.5
121.042702	4218.560059
121.0504	56270.589844
125.0243	55277.460938
127.039902	65635.429688
131.034897	715018.375
133.050598	5412.0
143.034698	351207.5
145.050293	60084.871094
149.045395	342322.5
161.045502	233077.0
163.061096	1945635.0
181.071594	1875703.0
182.0755	23103.939453
206.878601	3733.810059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112642
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sorbitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112642
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112642
SCANS=89
58.381401	61657.261719
59.013599	4037489.0
60.6562	64654.601562
66.231796	62382.429688
71.013603	3931994.0
73.029297	1943729.0
83.013496	299654.1875
85.029198	1070738.0
85.783302	71832.617188
87.008499	287703.09375
87.044899	153721.796875
89.0242	7657076.0
89.779099	69755.601562
90.198997	70621.273438
91.039803	115318.398438
97.029198	678695.6875
99.044601	73504.59375
101.0242	14373740.0
103.039803	250351.5
113.0243	3164149.0
115.039902	1421682.0
119.034798	2982007.0
121.050499	146259.296875
125.024101	195868.296875
127.039902	232932.296875
131.024796	130521.601562
131.035004	2441531.0
143.034805	1324787.0
145.050797	169868.296875
149.045395	1290612.0
151.496994	75457.640625
161.045502	1055050.0
163.061295	6662165.0
201.288101	251765.90625
202.873505	249622.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112643
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sorbitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112643
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112643
SCANS=90
59.013599	3544240.0
59.0173	133579.796875
65.687798	100134.5
71.013702	3448503.0
73.029297	1924624.0
83.013901	250099.90625
85.029297	1138418.0
87.008698	229696.296875
87.044701	121863.0
87.114601	89457.953125
89.0242	7111306.0
97.029099	586119.6875
97.101799	101897.203125
101.0242	12630830.0
102.531197	97163.539062
103.0401	200825.5
113.016502	131477.703125
113.0243	2575418.0
115.039902	1471533.0
119.034897	2863406.0
121.051102	115402.601562
125.0242	148348.90625
127.0401	155686.40625
131.035004	2261525.0
143.034698	1230230.0
149.045395	1244329.0
161.045807	817064.3125
163.061295	6261230.0
182.898193	105828.703125
201.289902	351524.09375
202.871506	282960.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112644
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sorbitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112644
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112644
SCANS=91
55.929501	83996.773438
59.013599	2737836.0
71.013603	2700237.0
73.029297	1556744.0
76.591499	103201.101562
83.013802	178856.0
85.029198	648153.5
87.009003	179454.703125
89.0242	4906819.0
95.977402	90708.570312
97.029198	482481.59375
101.0242	9399357.0
101.930801	89512.0
103.040298	201477.09375
113.016296	131484.59375
113.0243	2112053.0
115.039902	1068634.0
119.034897	1954467.0
121.050697	160114.703125
125.024002	107736.0
131.035004	1348716.0
143.034897	749554.125
145.050095	112791.5
149.045395	830315.625
161.045502	613077.125
163.061295	4522458.0
201.071106	195223.5
201.289597	195710.40625
202.872894	223600.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112645
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sorbitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112645
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112645
SCANS=92
55.018902	17073.449219
57.0345	13276.219727
59.013599	965845.625
59.626301	9194.400391
69.0345	16273.230469
70.274002	8554.320312
70.814598	7499.569824
71.013702	919127.5
73.029297	500573.59375
83.013702	70794.140625
85.029198	276930.5
87.008598	66154.15625
87.044998	43770.238281
89.0242	1781462.0
91.039803	39754.28125
91.982101	9033.230469
95.013702	21803.599609
95.490601	7499.100098
97.029198	172004.0
99.044998	11245.980469
101.0242	3481951.0
103.040001	67733.023438
112.090599	8461.650391
113.0243	749001.875
115.039902	376770.6875
119.034798	712592.1875
121.050598	55304.410156
125.024399	43625.839844
127.0401	49119.890625
131.035004	561246.0
133.050705	13452.169922
137.061295	8829.049805
143.034805	287861.1875
145.050507	48681.128906
149.045395	272865.3125
152.249496	9359.639648
161.045593	201835.796875
163.061295	1641117.0
164.867096	10558.900391
201.289795	21389.490234
202.872498	18111.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112646
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sorbitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112646
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112646
SCANS=93
55.0187	199600.90625
55.022099	47352.628906
57.034401	80345.4375
57.0378	16818.580078
59.010101	60069.398438
59.013599	1830829.0
59.017399	425186.6875
59.019402	84051.25
67.644897	8915.610352
69.034302	50148.011719
71.008797	62458.460938
71.013603	1512683.0
71.0186	276575.90625
71.021103	58188.960938
73.029297	437630.5
73.034401	75151.09375
83.013603	92864.648438
85.029198	200664.40625
85.0355	32652.669922
89.0242	447243.8125
89.031097	59414.800781
89.034599	17333.970703
91.040001	19165.710938
95.013901	18765.109375
95.019798	8290.320312
97.029198	70260.328125
101.0242	854469.0
101.032501	95421.257812
101.036301	33340.890625
113.0243	136663.40625
115.040001	42842.390625
119.034897	58707.25
121.051201	16326.919922
131.034897	50374.339844
143.035904	17076.869141
149.046494	19714.039062
161.045898	16884.849609
163.061203	168427.0
179.056702	8457.549805
181.071793	2074221.0
181.091293	112142.203125
181.099701	68681.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112647
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sorbitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112647
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112647
SCANS=94
55.0187	152583.59375
55.022099	37943.699219
57.034302	68688.390625
57.0378	21944.789062
58.006001	8970.80957
59.010101	59264.820312
59.013599	1605360.0
59.017399	385578.8125
59.019402	72138.28125
62.284698	7127.629883
64.908699	7165.689941
65.449997	7409.299805
69.034302	45193.5
71.008797	56762.089844
71.013603	1426344.0
71.018501	269271.5
71.021103	51675.910156
73.029198	385031.90625
73.034401	69737.453125
79.544098	7775.009766
83.013496	88679.023438
85.029198	195491.09375
85.035599	27639.310547
87.008698	10611.19043
87.045303	10688.639648
89.0242	389180.8125
89.031097	55462.359375
90.539398	7956.390137
91.039703	26233.960938
95.013901	14693.200195
97.029198	56615.351562
101.0242	740183.625
101.032501	89483.296875
101.036598	25598.619141
113.0243	120944.296875
113.033897	11692.349609
115.039902	46553.371094
119.034698	58945.101562
120.410599	8580.30957
121.050797	18032.470703
131.034805	46743.871094
143.035004	14088.339844
149.046005	18345.599609
149.474197	8949.879883
150.023895	9121.620117
159.959198	7838.910156
161.0466	11421.950195
163.061096	143015.703125
164.799698	10139.730469
168.766907	7089.700195
173.520203	16469.150391
181.071701	1983534.0
181.091293	112424.101562
181.099594	63296.101562
202.101501	354.230011
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112648
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sorbitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112648
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112648
SCANS=95
55.0187	115564.101562
55.021999	32121.039062
57.034302	46333.699219
57.0378	17505.800781
58.0714	7340.640137
58.7911	9192.480469
59.013599	1035170.0
59.017399	234301.09375
59.019402	43180.910156
68.897697	7315.939941
69.034401	32750.160156
71.013603	945164.125
71.0186	168544.5
71.021004	37904.191406
73.029297	262607.6875
73.034401	41831.699219
78.508003	7807.689941
83.013603	50161.25
83.019897	12497.339844
85.029198	111323.601562
89.0242	260774.796875
89.031097	31047.720703
91.040199	12722.200195
95.013901	16505.230469
97.029198	43138.269531
101.0242	516056.6875
101.0326	56584.671875
113.0243	77090.21875
115.039902	22760.640625
119.034897	42104.839844
121.050499	9958.660156
131.034805	30757.429688
149.046295	11190.400391
161.046799	11807.799805
163.061295	90669.34375
168.021103	8173.600098
181.071793	1297601.0
181.0914	71060.046875
181.100006	45460.238281
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112649
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sorbitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112649
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112649
SCANS=96
54.427601	7862.299805
55.0186	66856.78125
57.034599	16720.189453
57.0373	9251.280273
59.013599	646313.625
59.017399	151338.5
65.921997	7685.330078
69.034599	18156.710938
71.013603	567112.8125
71.018501	105212.796875
73.029198	142732.0
73.034401	28133.359375
74.516502	7570.720215
83.013397	37914.289062
85.029198	81066.867188
89.0242	165135.09375
89.0308	20537.140625
91.039803	14749.790039
93.302597	7279.899902
93.6605	7759.509766
95.014099	9196.700195
97.029198	26160.119141
101.024101	267701.09375
101.032501	34161.261719
112.0252	7620.740234
113.024101	40206.601562
115.040703	15386.120117
119.034698	30799.289062
131.035095	22399.320312
163.061203	55056.371094
181.071701	799158.875
181.091293	43278.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112650
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sorbitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112650
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112650
SCANS=97
55.0187	32244.199219
57.0345	18706.939453
58.965302	7712.600098
59.013599	346066.09375
59.017399	80041.609375
69.034599	12262.419922
70.674896	8192.490234
71.013603	308669.8125
71.0186	53695.359375
73.029297	78987.09375
73.034203	12231.280273
83.014198	15917.040039
83.019402	8340.30957
85.029198	48438.96875
85.744202	8060.660156
89.024101	87885.132812
91.039597	11559.089844
97.029701	17114.439453
101.0242	182291.0
101.032204	19873.960938
103.5383	7982.649902
113.0243	25517.830078
119.035301	8529.660156
163.061401	36413.25
181.071793	400591.09375
181.091003	25527.189453
201.872498	8511.05957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112651
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sorbitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112651
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112651
SCANS=98
55.0186	34859.398438
55.021801	11127.080078
57.034401	31463.119141
59.013599	884608.875
59.017399	205778.09375
59.019402	34209.800781
69.034698	15194.780273
71.013603	747285.6875
71.018501	140792.796875
71.021202	24439.710938
73.029198	329860.09375
73.034401	57537.359375
73.036797	10233.75
81.0345	7928.959961
83.013603	105919.5
83.019798	17007.650391
85.029198	180604.40625
85.0355	25329.689453
86.483398	7754.779785
87.008499	51996.160156
87.045303	14742.629883
89.0242	412726.3125
89.031097	53355.851562
91.040001	20332.029297
95.013603	54432.039062
97.029099	97941.59375
101.0159	59751.378906
101.0242	1904732.0
101.032501	223739.90625
101.0364	59988.109375
113.0243	517498.3125
113.034103	52306.378906
115.039902	111186.296875
119.034798	90182.3125
121.050697	25296.630859
125.0243	27551.279297
127.039803	30881.929688
131.034805	245587.90625
131.046707	19368.589844
133.383102	9895.290039
143.034805	208411.40625
145.0504	22083.339844
149.045395	57769.089844
152.685898	8385.719727
161.045395	64935.628906
163.061096	1108324.0
163.077805	70445.5625
163.085403	36777.710938
180.399796	8314.269531
194.123001	9174.80957
202.101196	510.209991
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112652
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sorbitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112652
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112652
SCANS=99
55.019001	17018.019531
57.034599	10582.450195
59.013599	330842.8125
59.017399	73526.476562
65.9375	7821.399902
71.013603	284311.09375
71.018501	50958.589844
71.021103	10625.25
73.029198	116687.398438
73.034203	17138.689453
83.013496	39217.300781
85.029198	65269.710938
85.0355	19061.849609
87.008797	18904.169922
87.014297	8849.790039
87.045303	8961.410156
89.0242	160899.40625
89.0308	15157.910156
95.014297	20563.900391
97.029198	45403.890625
101.0159	23943.689453
101.0242	697450.3125
101.032501	83027.78125
102.598099	7864.609863
113.0242	178444.703125
113.033798	11660.94043
115.039803	38782.078125
119.034698	35100.089844
121.050598	8731.290039
125.024696	12687.040039
127.040199	11788.049805
131.034805	83770.8125
136.430405	8112.040039
137.078796	7907.310059
143.034698	67638.382812
145.051804	13239.599609
145.064697	10089.360352
149.046005	15165.820312
161.045197	27551.039062
163.061096	402459.90625
163.077606	28725.199219
202.101395	574.719971
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112653
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-TREITOL - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](CO)O)O)O
INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1
INCHIAUX=UNXHWFMMPAWVPI-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112653
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112653
SCANS=100
53.607601	8119.350098
55.0186	165644.59375
56.998001	17855.769531
57.034302	52589.800781
58.005901	14523.099609
58.889	10801.030273
59.0135	5192712.0
59.017101	163318.703125
60.0168	33413.339844
61.0177	257772.90625
71.013496	3801331.0
73.025398	10682.919922
73.029099	154591.203125
73.652901	9176.330078
78.497902	8000.669922
83.013496	72830.273438
85.029099	40713.121094
89.024002	1840746.0
92.026299	16954.310547
101.024002	574132.375
103.0401	16223.299805
119.034698	82341.4375
121.029198	245242.90625
121.050301	661572.6875
190.749298	8359.879883
201.070801	10310.370117
201.290497	16181.870117
202.871704	12401.530273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112654
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-TREITOL - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](CO)O)O)O
INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1
INCHIAUX=UNXHWFMMPAWVPI-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112654
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112654
SCANS=101
53.003101	8821.169922
53.416	7623.120117
55.0186	161833.203125
56.997898	19702.539062
57.034199	59981.75
58.0056	28276.359375
58.888599	17487.310547
59.013401	5302356.0
59.017101	173379.09375
59.138802	9388.070312
60.0168	43071.140625
61.0177	263432.09375
67.009399	8248.889648
70.848396	12856.070312
71.013496	3772598.0
71.1791	10652.540039
73.029099	160403.796875
83.013397	76927.953125
85.029099	42531.589844
85.751198	9165.679688
89.024002	1810677.0
92.026497	22752.339844
93.033798	11996.469727
101.024002	544937.3125
103.039597	15403.839844
111.652802	8424.790039
119.034599	86726.617188
121.029297	256094.09375
121.050301	702401.1875
141.517105	8528.959961
146.670593	8802.219727
148.840698	9903.80957
201.071594	11614.730469
201.287094	33429.390625
202.874298	28637.429688
205.996399	8805.219727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112655
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-TREITOL - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](CO)O)O)O
INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1
INCHIAUX=UNXHWFMMPAWVPI-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112655
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112655
SCANS=102
55.0186	163564.296875
56.997799	22929.310547
57.034302	53225.949219
58.0056	22209.560547
59.0135	5031811.0
59.017101	163486.40625
60.016899	30636.839844
61.0177	268035.40625
61.029499	12740.990234
71.013496	3657093.0
72.908699	7817.5
73.029198	131985.796875
75.933601	8131.629883
83.013397	78668.203125
85.029099	50382.820312
89.024002	1723526.0
92.026497	19320.380859
101.024002	508167.0
103.039902	12033.549805
104.250603	10364.25
119.034798	77385.859375
121.029198	208084.40625
121.0504	623472.3125
128.080994	8513.75
147.620804	8726.469727
201.071793	14356.589844
201.290207	19176.800781
202.871201	23851.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112656
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-TREITOL - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](CO)O)O)O
INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1
INCHIAUX=UNXHWFMMPAWVPI-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112656
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112656
SCANS=103
53.002998	12256.669922
55.0186	158823.5
55.315201	7777.109863
56.998001	18921.199219
57.034199	53600.109375
58.005901	12644.139648
58.888699	9439.019531
59.0135	4809975.0
59.018799	121155.796875
60.016899	29935.730469
61.0177	310176.6875
71.013496	3472349.0
73.029198	143963.296875
83.013496	73426.90625
85.028999	49634.820312
89.024101	1665079.0
92.026604	14937.290039
93.0345	8781.759766
101.024002	493772.3125
103.039902	16423.640625
119.034599	64551.871094
121.029198	199109.0
121.0504	608425.5
201.289795	14775.280273
201.655106	7344.160156
202.872498	23136.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112657
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-TREITOL - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](CO)O)O)O
INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1
INCHIAUX=UNXHWFMMPAWVPI-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112657
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112657
SCANS=104
55.0186	150329.796875
55.956699	7724.279785
56.997898	19816.5
57.034199	53691.039062
57.390701	7982.140137
58.005901	13973.5
58.8885	12671.349609
59.0135	4456178.0
59.0187	110649.703125
59.139	10028.889648
60.0168	41977.421875
61.0177	301855.1875
61.1945	7739.02002
71.013496	3127068.0
71.179199	12195.299805
72.992996	9635.660156
73.029099	119868.898438
73.585701	9117.709961
83.013496	71260.851562
85.029099	34179.0
89.024002	1498818.0
92.026497	11634.530273
101.024002	453216.3125
103.0401	10097.049805
119.034698	84743.390625
121.029198	207279.90625
121.050301	571298.5
139.336807	10537.049805
140.024399	8742.719727
169.132706	8558.019531
173.484604	12343.200195
180.789307	8126.620117
180.811401	8850.410156
201.071198	14680.94043
201.287506	27131.240234
202.874207	20626.150391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112658
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-TREITOL - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](CO)O)O)O
INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1
INCHIAUX=UNXHWFMMPAWVPI-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112658
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112658
SCANS=105
57.034401	5636.689941
59.0135	134490.40625
61.0177	7479.120117
63.757801	3700.98999
71.013496	163923.296875
73.029198	8594.830078
83.013397	12174.080078
85.029297	11149.759766
89.024002	400351.1875
101.024002	1040604.0
103.040001	5811.910156
173.486893	4656.299805
201.071899	8003.040039
201.287903	8641.179688
202.8741	7734.180176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112659
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-TREITOL - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](CO)O)O)O
INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1
INCHIAUX=UNXHWFMMPAWVPI-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112659
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112659
SCANS=106
51.944801	4632.959961
59.0135	151346.40625
71.013496	158507.296875
73.029404	7789.02002
79.761497	5197.759766
83.013802	10238.740234
85.029198	11615.0
86.070602	4744.720215
89.024101	382180.6875
101.024002	1030085.0
103.040298	6201.97998
124.432098	5585.529785
125.337502	4892.029785
151.869095	4929.189941
182.291794	4957.75
201.287201	4426.970215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112660
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-TREITOL - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](CO)O)O)O
INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1
INCHIAUX=UNXHWFMMPAWVPI-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112660
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112660
SCANS=107
57.034199	5871.839844
59.0107	8827.790039
59.013699	115209.101562
70.083801	5220.279785
71.013702	123974.398438
73.029404	5682.609863
78.137001	4915.22998
83.013802	6452.509766
85.0289	7418.470215
89.0242	291348.1875
90.674698	5654.27002
101.0243	749233.1875
103.040001	5133.120117
105.335403	5524.859863
175.2323	6199.839844
201.070801	10489.900391
201.290497	22641.25
202.871399	19775.810547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112661
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-TREITOL - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](CO)O)O)O
INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1
INCHIAUX=UNXHWFMMPAWVPI-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112661
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112661
SCANS=108
59.0135	74903.070312
71.013603	82118.46875
86.2854	5737.5
89.018799	9672.400391
89.024101	198785.296875
101.024101	510525.59375
173.505096	5566.549805
201.292007	12715.389648
202.871094	10820.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112662
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-TREITOL - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](CO)O)O)O
INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1
INCHIAUX=UNXHWFMMPAWVPI-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112662
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112662
SCANS=109
59.0135	56400.800781
71.013496	62320.46875
83.013901	6542.189941
85.029404	4967.890137
89.024002	131590.90625
101.024101	376804.40625
141.682907	4030.850098
201.070801	9545.080078
201.289001	14575.839844
202.873093	14842.030273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112663
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112663
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112663
SCANS=110
56.646999	618228.6875
79.055	1297689.0
82.658203	577583.3125
92.026398	3737352.0
106.042198	35543592.0
106.744797	1933622.0
107.049896	764437696.0
107.3564	2136941.0
151.039795	16607200.0
186.809601	696178.8125
191.586105	694042.0
201.287704	1836966.0
202.873993	2202960.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112664
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112664
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112664
SCANS=111
72.100098	572353.875
75.689796	663944.5
79.055099	1458555.0
84.100601	687696.625
92.026299	3824061.0
106.042198	35768248.0
106.745201	1998896.0
107.049896	788700480.0
107.355698	2056955.0
151.039902	15045580.0
201.071396	1149116.0
201.288895	2168077.0
202.873093	2147605.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112666
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112666
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112666
SCANS=112
74.358299	915318.875
79.055397	1413466.0
92.026398	4339609.0
106.042198	35176512.0
106.745598	1549639.0
107.049896	809703872.0
107.355598	1273847.0
124.250397	682266.375
151.039902	16368190.0
201.290298	1039480.0
202.873001	1178020.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112667
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112667
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112667
SCANS=113
55.294899	647114.875
58.4217	747080.5
79.055099	1863654.0
92.026497	2658026.0
106.042198	32351640.0
106.7453	1393065.0
107.049896	734888128.0
107.3563	1310744.0
151.039795	13950510.0
201.071701	1101615.0
201.289597	1542038.0
202.873001	1718103.0
206.103394	742194.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112669
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112669
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112669
SCANS=114
53.7047	611756.125
55.179501	514089.40625
58.817799	567615.8125
60.997398	643272.0
79.055099	1091081.0
81.1315	574920.375
92.026604	2800755.0
106.042397	29132030.0
107.050102	625687680.0
137.081802	555955.3125
144.672699	643211.125
151.039993	16394100.0
201.292404	890807.5
202.871002	613428.125
204.998306	633079.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112673
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyphenylacetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112673
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112673
SCANS=115
106.042397	67966.9375
106.745598	292205.1875
107.049896	176149600.0
107.355499	275973.8125
151.039795	3652398.0
158.650208	50310.761719
201.291199	69585.007812
202.872406	69563.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112675
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyphenylacetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112675
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112675
SCANS=116
56.339001	280545.09375
69.547699	242180.703125
80.439796	250867.40625
106.042503	264400.40625
106.744499	791277.8125
107.049896	385215200.0
107.3563	829785.125
128.500305	303681.3125
142.5634	332596.6875
168.452698	261828.40625
181.885803	292657.6875
201.070999	478033.8125
201.287704	790244.125
202.874207	779269.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112676
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyphenylacetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112676
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112676
SCANS=117
59.0769	307129.1875
83.754997	323734.8125
107.050003	258919696.0
119.637901	349794.1875
201.070496	505210.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112677
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyphenylacetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112677
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112677
SCANS=118
82.169998	197948.5
107.050003	54060060.0
111.283096	182292.59375
135.081299	200890.703125
201.070999	282376.0
201.288605	497541.8125
202.873703	391708.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112678
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyphenylacetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112678
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112678
SCANS=119
55.405899	34615.03125
85.769699	40625.261719
96.344803	33490.398438
102.373802	41561.589844
107.050003	11853360.0
136.016006	79237.53125
140.470993	38493.441406
193.830399	39631.570312
201.071106	57864.519531
201.289001	107688.203125
202.873795	111775.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112680
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112680
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112680
SCANS=120
79.054901	598991.8125
87.797401	192852.5
92.026497	921742.5
106.042198	11766940.0
106.051201	1393794.0
107.050003	286943296.0
107.059097	32396490.0
107.063301	10306930.0
151.039902	9459835.0
151.054596	643306.875
202.101898	291.089996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112681
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1726059 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
INCHI=InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1
INCHIAUX=RGHNJXZEOKUKBD-MGCNEYSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112681
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112681
SCANS=121
55.0187	174745.59375
55.027199	28583.150391
55.595901	25658.939453
57.034302	767867.0
57.037899	136833.796875
59.013599	3935530.0
59.017399	696694.0
59.019199	174791.796875
69.034599	47827.96875
71.013603	1508831.0
71.0186	215621.40625
71.021004	61406.238281
72.992798	337185.59375
73.029297	77110.429688
75.003197	350618.5
75.008499	10953710.0
75.013901	1477637.0
75.016403	420284.09375
83.013603	120813.898438
84.022003	31438.880859
85.029198	1083470.0
85.035797	119446.203125
87.008499	820530.3125
87.015099	89721.25
87.045303	59518.519531
89.024101	421223.3125
89.031097	39084.480469
96.330299	25035.419922
97.0298	54076.449219
99.008499	967815.375
99.016602	87566.71875
101.024101	217131.5
109.193604	23130.660156
111.008598	435954.59375
111.017899	35181.339844
113.024399	71462.609375
117.019699	54102.960938
129.019196	3553579.0
129.031204	233464.59375
129.036301	121499.796875
131.034897	39006.5
141.019104	439528.1875
151.777298	29396.230469
159.0298	1506342.0
159.046005	73876.9375
177.040405	266311.09375
195.050995	10985440.0
195.072906	414041.1875
195.081696	338353.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112683
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1726059 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
INCHI=InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1
INCHIAUX=RGHNJXZEOKUKBD-MGCNEYSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112683
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112683
SCANS=122
55.0187	302835.6875
55.0215	120077.796875
57.034401	1042356.0
57.037899	230519.09375
59.013599	5006707.0
59.017399	932844.875
59.019299	178693.90625
60.0243	97004.273438
69.0345	111433.203125
71.013603	1939087.0
71.0186	244498.90625
72.992996	245147.796875
75.003197	449053.6875
75.008499	13584900.0
75.013901	1848706.0
75.016502	475672.09375
76.827797	91526.976562
85.029297	1309858.0
87.008499	866079.3125
89.0242	401432.40625
99.008499	1306513.0
100.766502	125904.703125
101.024696	204987.5
111.008698	641558.0
129.019196	4206976.0
129.030899	278941.59375
141.018997	502482.0
147.714401	98779.882812
149.362503	106394.796875
151.967102	88378.523438
158.844604	91520.601562
159.029694	1829059.0
173.518997	181234.40625
177.040604	332345.8125
195.050995	13057880.0
195.072906	472096.3125
195.081894	416944.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112686
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1726059 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
INCHI=InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1
INCHIAUX=RGHNJXZEOKUKBD-MGCNEYSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112686
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112686
SCANS=123
55.018501	148953.5
56.823601	85583.09375
57.033798	762269.875
58.225899	111395.398438
59.013	4423817.0
59.0168	371007.3125
71.013	1538409.0
72.1035	105006.601562
72.992302	381903.0
75.007896	11782300.0
75.0131	592474.125
75.015503	417846.40625
83.0131	134840.40625
85.028603	1114456.0
87.007797	827630.0
89.023598	385683.8125
99.007896	1011244.0
101.023598	185890.59375
111.008003	641245.0
129.018707	3925759.0
141.018707	406684.40625
158.743195	92825.09375
159.029404	1667557.0
176.880707	104809.898438
177.039993	396196.8125
195.050995	11540230.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112688
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1726059 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
INCHI=InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1
INCHIAUX=RGHNJXZEOKUKBD-MGCNEYSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112688
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112688
SCANS=124
54.177502	85254.90625
55.223202	80859.882812
57.034401	239689.40625
59.013599	1538618.0
59.0173	294954.59375
71.013702	628584.3125
72.993202	106357.203125
75.008499	4276831.0
75.013901	585357.5
79.786301	82427.953125
85.029297	386017.09375
87.008499	331639.3125
89.0243	232946.09375
93.237099	91667.476562
99.008598	387782.8125
103.290901	82748.40625
111.009102	147195.703125
129.019196	1325372.0
129.496704	79762.289062
141.019699	153022.5
150.702301	82698.953125
155.587708	84296.007812
159.029907	549102.1875
173.519806	175585.40625
177.041306	83095.75
191.687103	78327.289062
195.050995	3834386.0
195.072403	140701.09375
202.101807	236.139999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112689
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1726059 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
INCHI=InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1
INCHIAUX=RGHNJXZEOKUKBD-MGCNEYSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112689
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112689
SCANS=125
54.364399	40841.519531
57.034599	180504.0
59.013699	114852.703125
68.051697	51739.78125
71.013802	311472.0
75.008698	2339082.0
85.029404	1108494.0
85.198196	42758.910156
87.008698	577095.875
87.045097	77061.570312
89.024399	237864.09375
97.029198	165302.59375
99.008598	2006624.0
101.0242	133560.5
111.008797	2379333.0
113.0243	74726.03125
120.503304	43885.640625
129.019394	18763480.0
131.034805	87853.070312
141.019196	1367132.0
149.046204	46890.988281
159.029999	13553540.0
176.895599	546280.625
177.040497	1844942.0
194.905594	277850.0
201.071503	84364.648438
201.287903	67965.5625
202.873306	59862.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112690
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1726059 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
INCHI=InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1
INCHIAUX=RGHNJXZEOKUKBD-MGCNEYSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112690
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112690
SCANS=126
50.396198	42940.128906
53.1315	43866.289062
57.034599	177558.203125
59.013802	152859.5
69.034599	49306.179688
71.013802	325563.6875
75.008698	2183127.0
85.029404	1090917.0
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87.045303	66283.078125
89.0243	221439.0
97.029297	200141.0
99.008598	2028672.0
100.270401	39675.550781
101.0242	121556.898438
110.382202	47669.929688
110.999901	90302.65625
111.008797	2235281.0
129.019394	19115110.0
130.992203	51659.269531
131.035294	105005.296875
141.019302	1247130.0
149.046295	50835.488281
159.029999	13206690.0
160.0327	75025.203125
176.895401	546771.5
177.040405	1910738.0
194.905899	337646.3125
201.288696	98006.640625
202.876007	138432.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112691
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1726059 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
INCHI=InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1
INCHIAUX=RGHNJXZEOKUKBD-MGCNEYSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112691
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112691
SCANS=127
57.034599	179463.796875
59.013699	96630.203125
69.563797	46461.308594
71.013802	304114.5
75.008698	1908590.0
75.0187	56378.929688
85.029404	823789.8125
87.008698	517499.8125
89.0243	150959.296875
89.669899	40258.878906
97.029099	161759.203125
99.008598	1802769.0
101.024399	138397.09375
111.008797	1926138.0
113.024498	53531.179688
117.018799	54823.671875
129.019394	16180320.0
131.035507	90789.757812
141.006805	59732.941406
141.019302	1116174.0
141.639206	47656.839844
159.029999	11368630.0
176.895294	566275.875
177.040497	1629741.0
177.894897	73727.867188
187.380997	45678.019531
194.906097	297534.59375
201.071198	96295.140625
201.288498	145066.203125
202.873093	164164.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112693
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1726059 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
INCHI=InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1
INCHIAUX=RGHNJXZEOKUKBD-MGCNEYSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112693
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112693
SCANS=128
57.0345	110988.203125
59.013901	82748.796875
69.034698	40001.089844
71.013702	310294.59375
75.008698	1819474.0
83.013901	47140.171875
85.029404	911725.625
87.008698	417408.0
87.045303	57997.859375
89.024498	159488.40625
97.029404	110315.898438
99.008598	1618938.0
101.0242	87955.429688
111.008797	1780071.0
113.0242	80565.65625
129.019394	14880520.0
131.034805	47855.550781
141.019302	964818.375
141.031204	73327.742188
156.414795	41250.480469
159.029999	10516450.0
176.895401	529474.125
177.040405	1408546.0
177.895004	66058.546875
194.905594	315183.6875
201.289902	116683.5
202.873398	123624.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112694
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1726059 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
INCHI=InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1
INCHIAUX=RGHNJXZEOKUKBD-MGCNEYSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112694
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112694
SCANS=129
51.510502	35649.761719
57.034302	82626.546875
59.013901	96621.65625
71.009903	42072.191406
71.013702	221714.0
72.993401	34761.671875
75.008698	1549915.0
85.029404	763929.0
87.008698	360936.6875
87.045097	81586.421875
89.024498	198827.796875
97.029297	110523.796875
99.008598	1487585.0
101.0243	65784.09375
107.144897	39954.808594
111.0	61921.191406
111.008797	1564990.0
129.019501	13323780.0
131.034393	45627.511719
141.019302	835184.8125
159.029999	9456181.0
173.5009	63599.089844
175.603195	36488.480469
176.895493	456894.3125
177.040405	1371985.0
194.906097	302654.09375
195.905899	55795.378906
201.070602	49779.359375
201.287796	66625.773438
202.873703	77267.03125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112696
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1726059 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
INCHI=InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1
INCHIAUX=RGHNJXZEOKUKBD-MGCNEYSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112696
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112696
SCANS=130
51.9618	31438.910156
55.0191	40788.398438
57.034401	652618.625
57.037899	127325.203125
59.013699	162437.0
69.034698	49226.589844
71.013603	515859.0
71.018402	66125.882812
75.008499	2126816.0
75.013901	304920.3125
75.016602	83158.359375
83.013496	107984.703125
83.0186	39971.269531
84.149803	37974.421875
85.029198	1288482.0
85.035698	172636.09375
87.008499	544143.3125
87.045303	75573.882812
89.024696	65923.453125
97.029297	199387.703125
99.008499	2049652.0
99.016602	208991.203125
101.0243	121402.703125
111.008598	2574376.0
111.018303	222391.5
113.024597	109928.101562
129.019104	21678520.0
129.031006	1567918.0
129.036194	755139.375
131.035797	47977.769531
141.019104	1439487.0
145.531799	38519.359375
149.045502	39918.941406
159.029694	9583471.0
159.045898	559643.3125
159.052704	288152.59375
177.040298	1204442.0
177.058899	66880.109375
202.101898	386.049988
203.452698	35967.371094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112698
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1726059 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
INCHI=InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1
INCHIAUX=RGHNJXZEOKUKBD-MGCNEYSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112698
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112698
SCANS=131
57.034599	132728.90625
57.2747	92098.59375
59.0135	84394.15625
71.014	209937.203125
75.008499	559986.125
78.382896	94280.90625
81.8974	104697.398438
84.585098	86459.8125
85.029297	381668.1875
85.641998	93546.78125
87.009201	175840.59375
89.024399	138327.59375
99.008598	583043.625
111.008698	828353.125
117.640602	90575.1875
129.019196	6998225.0
129.031097	553079.0
141.019196	503881.3125
145.845993	99103.789062
159.0298	2891477.0
177.039902	365938.6875
177.5056	83495.632812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112700
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Hydroxyproline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112700
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112700
SCANS=132
56.388	9289.330078
57.0345	29262.439453
58.300301	9690.179688
66.034798	102408.101562
68.0504	185910.59375
69.534103	8769.849609
71.013702	101769.398438
72.045502	10116.700195
73.029198	43760.421875
74.697998	9678.450195
82.029701	215265.09375
84.045303	1167505.0
86.024597	144907.5
87.588898	7704.279785
90.842796	11263.849609
94.029701	14023.110352
99.0084	15967.549805
106.349197	9698.910156
110.024902	14146.209961
112.031898	16065.400391
112.040398	267231.1875
201.070908	17559.320312
201.288193	19954.289062
202.872604	20545.699219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112702
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Hydroxyproline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112702
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112702
SCANS=133
50.573002	15343.280273
57.034302	34543.941406
66.034599	85674.109375
68.050201	174130.296875
71.013496	115241.296875
73.029099	41763.820312
82.029404	188945.40625
84.045097	972715.1875
86.024498	153251.796875
110.024803	23340.630859
112.040199	232319.796875
201.070908	19426.869141
201.290207	72568.0
202.871902	62559.511719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112704
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Hydroxyproline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112704
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112704
SCANS=134
51.293301	16380.599609
57.0345	20994.650391
66.034798	83552.09375
68.0504	151357.796875
69.292	14811.780273
71.013702	93614.203125
73.029404	44759.710938
82.029602	179095.40625
84.045303	980530.5
86.024498	138661.59375
110.025002	18996.869141
112.040298	212582.40625
124.563904	15632.830078
168.274597	15875.839844
201.070694	24910.830078
201.291	25838.25
202.871704	46443.128906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112706
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Hydroxyproline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112706
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112706
SCANS=135
55.0186	62228.199219
57.034199	178533.796875
58.898899	13089.0
66.034599	307387.5
68.0466	15822.910156
68.050301	351434.3125
71.013496	572035.875
73.029099	280598.90625
74.2556	14729.099609
82.024902	19916.179688
82.029404	315371.90625
84.045097	618755.1875
86.024399	253568.09375
94.029503	16478.039062
99.008202	51699.660156
112.033096	15530.519531
112.040199	207412.40625
128.035202	2584152.0
130.050797	6303514.0
130.459595	19558.919922
170.325104	14890.5
173.3741	13622.469727
201.071304	20610.970703
201.290802	51933.988281
202.870895	46139.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112712
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112712
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112712
SCANS=136
50.568199	73329.25
52.903	81688.03125
54.594002	79654.53125
57.861	76860.203125
59.0135	1851355.0
70.905602	86558.9375
74.504898	75811.210938
83.049896	6694335.0
85.028999	400156.09375
100.780701	235983.703125
101.060402	104879904.0
101.3414	231554.0
127.029602	159191.703125
127.039902	3067252.0
145.0504	24850110.0
201.070801	170705.703125
201.288605	302798.40625
202.8741	241715.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112714
PEPMASS=145.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112714
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112714
SCANS=137
59.0135	2792860.0
61.582901	164220.296875
76.158203	169938.5
83.049896	9423024.0
85.029099	589506.875
100.781502	225001.703125
101.060402	153856704.0
101.340698	268524.5
112.2444	195889.296875
127.039902	4918144.0
145.0504	36160912.0
201.069107	208416.0
201.289093	416089.09375
202.873093	414819.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112716
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112716
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112716
SCANS=138
75.313904	38115.601562
83.049797	755779.125
100.781403	99535.179688
101.060303	109065200.0
101.340698	87332.289062
127.039902	9166773.0
145.050293	1797474.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112718
PEPMASS=145.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112718
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112718
SCANS=139
54.518299	225873.296875
65.0112	214532.203125
66.989304	213762.703125
69.422897	197141.40625
70.698898	221175.296875
77.558403	245944.796875
83.049896	1141638.0
100.781403	252782.703125
101.060402	229551808.0
127.039902	18240030.0
127.050003	239346.40625
133.208694	227146.703125
156.810593	219161.0
201.071793	369397.6875
201.291107	433358.3125
202.872101	402475.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112724
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112724
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112724
SCANS=140
56.8867	45829.910156
59.013599	830396.375
59.0173	176396.09375
61.526402	40986.21875
67.570801	48296.0
69.487396	45345.980469
74.028198	41317.808594
83.049896	3535188.0
83.056198	442048.8125
85.029198	198956.796875
100.933502	208292.796875
101.052299	1864433.0
101.060501	58769380.0
101.068901	5690457.0
101.072502	2077115.0
127.039902	2121472.0
127.051399	141695.703125
145.050507	23149510.0
145.064697	1317779.0
145.070496	766924.8125
173.497406	106360.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112728
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112728
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112728
SCANS=141
59.013599	1482126.0
59.017399	397313.6875
83.050003	6047381.0
83.056198	790190.875
85.029503	399872.09375
98.960197	178078.796875
100.933998	215083.90625
101.060501	111547200.0
101.068901	10465110.0
101.072502	4181035.0
127.039902	3770650.0
145.050507	41937208.0
145.064697	2313403.0
145.070602	1515247.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112733
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112733
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112733
SCANS=142
51.444698	310766.5
59.0135	1136274.0
62.290199	295690.8125
75.083298	276242.5
83.050003	6197426.0
83.056198	827544.625
91.661301	290192.6875
100.933701	310533.1875
101.052299	3187239.0
101.060501	100778800.0
101.068802	10525990.0
101.072701	3803901.0
127.040001	3529974.0
127.051598	661980.3125
127.951202	299965.6875
139.057205	313142.59375
145.050507	38313740.0
145.064697	2448436.0
145.070694	1420946.0
174.016907	301675.1875
199.679794	332407.40625
202.100998	287.119995
204.461502	350722.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112737
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112737
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112737
SCANS=143
51.1632	315680.8125
58.5014	307794.40625
59.013699	1068406.0
83.050003	5166896.0
83.056099	651076.8125
85.029198	360580.1875
96.990799	304474.8125
100.933296	330962.3125
101.060501	83289104.0
101.068901	7944503.0
101.072601	2969371.0
127.040001	3174957.0
145.050507	30129270.0
145.064697	1790804.0
145.070297	916665.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112740
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112740
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112740
SCANS=144
50.393101	208887.296875
59.013699	798999.3125
83.050003	2949787.0
83.056198	412681.1875
85.029297	300545.40625
86.857399	227379.703125
101.060501	53254960.0
101.068802	5145282.0
101.072601	2122287.0
114.622902	280341.3125
127.039902	1837900.0
145.050507	20723240.0
145.064804	1216444.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112742
PEPMASS=203.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112742
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112742
SCANS=145
54.782501	3971.929932
71.242599	3330.72998
72.008797	32833.109375
72.013702	4590.419922
74.024498	332326.90625
74.0298	50928.359375
74.032402	11699.900391
74.7453	3660.169922
97.8349	3715.139893
106.994202	4331.700195
109.064598	3832.169922
116.0504	963845.875
116.0606	81619.359375
116.065201	31548.640625
118.066399	3497.550049
129.058701	6070.799805
130.065994	30823.689453
132.082504	6678.439941
142.065994	258419.0
142.079605	17984.679688
154.7771	4321.819824
157.077698	7492.740234
159.092499	183009.40625
186.055893	31039.539062
187.035202	3747.189941
203.082397	623937.125
203.106201	24702.609375
203.115997	18151.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112743
PEPMASS=203.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112743
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112743
SCANS=146
50.214298	5792.339844
71.157204	5647.040039
72.008904	39126.460938
74.024498	372763.0
74.0298	59472.921875
74.032402	15249.360352
116.0504	1101898.0
116.060699	90445.273438
116.065201	38642.460938
128.050705	5379.620117
129.058701	13825.969727
130.065994	42984.929688
132.082504	6695.419922
142.065994	313947.6875
142.079697	19815.0
145.412796	5879.790039
157.077301	6382.560059
159.092606	208449.59375
159.108902	14810.629883
166.940598	4838.640137
186.055893	40754.351562
203.082504	745410.125
203.1064	29862.429688
203.115707	21134.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112744
PEPMASS=203.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112744
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112744
SCANS=147
55.881699	9400.120117
67.240799	7986.759766
67.556702	9113.360352
67.835602	7427.649902
72.008904	36677.390625
74.024498	342784.90625
74.0298	55248.179688
100.113899	9381.44043
102.451897	8098.47998
116.0504	1041318.0
116.060699	92225.367188
116.065201	30725.109375
129.057999	8490.870117
130.065903	32301.789062
130.075806	10268.110352
142.065994	257989.796875
152.037796	8131.77002
159.092606	167349.296875
173.517502	19621.759766
186.055695	38771.660156
202.101105	252.210007
203.082397	692963.1875
203.106201	29972.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112745
PEPMASS=203.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112745
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112745
SCANS=148
53.222801	7127.459961
53.233101	7024.839844
53.5439	6019.100098
61.098301	7753.899902
62.7449	6888.0
72.009003	17014.849609
74.024498	198426.796875
74.0298	29486.830078
93.616501	7028.299805
109.307999	8107.370117
116.0504	590342.3125
116.0606	47333.421875
130.066498	17774.220703
142.065994	175513.5
159.092606	116247.296875
186.056702	22049.490234
202.101303	227.169998
203.082504	398137.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112748
PEPMASS=203.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112748
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112748
SCANS=149
64.3255	5053.529785
72.009399	8814.299805
74.024498	74486.203125
74.029602	9919.959961
106.348602	4509.97998
116.0504	209077.203125
116.060699	17223.839844
130.067001	6806.379883
138.775497	4518.5
142.066101	60854.480469
154.403107	4479.910156
159.092606	34196.890625
192.014893	4520.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112750
PEPMASS=203.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112750
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112750
SCANS=150
51.622601	8777.950195
57.2183	9167.639648
59.013802	20742.880859
72.009201	175898.796875
74.024803	2069509.0
115.706001	11257.179688
116.050697	5392669.0
117.054703	11803.5
128.0504	12620.370117
129.058304	65727.328125
130.066299	166128.09375
132.082001	32860.910156
140.051193	18495.400391
142.066299	1315238.0
143.070496	23333.839844
157.077393	30571.109375
159.093002	812833.125
166.166306	10528.879883
185.071793	20548.259766
186.055893	160001.59375
201.071198	16025.709961
201.288498	35925.28125
202.873993	37359.839844
203.082596	2421616.0
204.086395	14413.379883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112753
PEPMASS=203.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112753
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112753
SCANS=151
51.067101	22915.689453
67.797203	23446.900391
72.008904	268745.5
72.613503	22307.029297
74.024498	2939930.0
116.0504	7109725.0
117.053497	20745.640625
129.058304	84589.289062
130.065994	195218.703125
132.082108	27390.480469
142.066101	1747231.0
143.070007	27540.880859
154.364899	19498.880859
157.077499	34891.960938
159.092804	1052066.0
186.055893	243447.203125
201.289307	52754.0
202.872803	47851.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112754
PEPMASS=203.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-tryptophan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112754
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112754
SCANS=152
58.780499	10363.610352
59.121201	9292.400391
68.609398	9243.139648
72.008904	73604.59375
74.024597	222559.296875
78.070702	10813.540039
93.462601	9752.089844
105.642502	9618.730469
116.050499	3948738.0
117.0541	10617.780273
128.050797	30427.890625
129.057999	32960.851562
130.066193	88178.367188
132.081802	74433.820312
142.066101	1322191.0
152.106598	8855.290039
157.077698	21273.849609
159.092804	7396291.0
159.646896	13669.580078
160.097107	20379.189453
172.039505	12885.269531
173.048096	235978.296875
173.064697	16252.929688
185.071793	40102.800781
186.055893	738368.375
195.597595	11484.620117
201.070999	14532.639648
201.289093	35615.539062
202.873505	37736.640625
203.082306	55966.75
204.085693	19928.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112755
PEPMASS=203.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-tryptophan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1
INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112755
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112755
SCANS=153
74.024696	129638.703125
116.050598	2385539.0
130.065704	49030.371094
132.081696	31983.429688
142.066193	885260.375
159.092896	5227883.0
160.095993	27656.580078
173.048294	152237.296875
185.073807	27590.529297
186.056107	562523.125
201.288803	96120.867188
202.873596	99008.523438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112757
PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Catechin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112757
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112757
SCANS=154
55.018799	69619.492188
57.0345	875553.1875
59.013699	1987496.0
60.016998	220923.0
61.017899	20026.699219
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00006112762
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00006112767
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112767
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00006112770
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006112772
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112772
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006112773
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
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PI=PI
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INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006112773
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112773
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289.995697	404846.5
290.07489	1764818.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112776
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
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PI=PI
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INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
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SPECTRUMID=CCMSLIB00006112776
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112776
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006112777
PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
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PI=PI
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INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006112777
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112777
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END IONS

BEGIN IONS
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PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
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PI=PI
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INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00006112778
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112778
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00006112779
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112779
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006112781
PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Catechin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
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INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112781
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112781
SCANS=167
57.034302	577456.125
57.848999	92037.882812
69.034302	284076.8125
69.038101	115648.0
81.034302	596351.875
81.040199	166902.5
83.013496	711852.1875
93.034302	448266.3125
95.013802	105610.203125
95.049896	1067849.0
95.057297	126384.296875
95.7966	100544.5
96.021797	97038.367188
97.029198	1606862.0
97.036797	167797.40625
105.772202	93564.179688
108.0215	437975.90625
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109.038696	528131.3125
117.035301	178173.703125
117.0448	97754.039062
121.029297	806302.3125
122.037003	787583.625
123.044899	5156857.0
123.056099	350812.8125
125.0242	3328519.0
125.035301	213663.59375
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133.029999	166940.703125
133.066696	117236.296875
135.045197	609286.375
137.0242	2411511.0
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138.032104	276387.1875
139.039795	812443.875
145.029404	435556.40625
146.036896	441040.5
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149.024094	802754.5
150.032196	336787.5
151.039795	1857441.0
157.066101	155570.5
158.373093	107504.5
159.044907	781906.125
160.052399	349539.1875
161.024994	130199.203125
161.060699	973958.625
162.032196	289920.0
163.039902	290257.8125
164.011398	714234.0
164.762695	98150.96875
165.018906	779851.6875
166.028	109997.5
167.035095	348360.6875
173.060806	336359.3125
174.033096	100513.5
175.039795	352108.1875
175.076797	540836.375
177.055801	120154.398438
179.034897	1179362.0
185.061295	158143.796875
187.039902	635875.375
188.047501	685107.125
199.076294	130098.796875
201.055603	189104.09375
202.059006	345.850006
205.050598	1384826.0
207.318802	127974.101562
217.086197	102744.898438
221.081802	603718.125
227.071701	332456.3125
245.081802	3400024.0
247.059402	129342.703125
271.06311	166564.90625
289.071991	6938596.0
289.109985	241095.09375
290.074799	112496.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112783
PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Catechin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112783
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112783
SCANS=168
57.034401	545701.0
62.669899	131876.203125
69.034798	142178.703125
80.026497	152170.59375
81.034302	583908.8125
81.040298	163405.0
83.013702	484853.3125
83.584198	107586.296875
88.207497	106291.796875
93.034302	352938.40625
95.050102	732474.5
97.029297	1301001.0
107.050697	103622.703125
108.021698	329969.0
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109.038803	404359.09375
121.029297	730834.3125
122.037003	454330.6875
123.008797	115651.5
123.044998	3924757.0
123.055801	256613.0
125.0242	2663129.0
125.0354	175144.0
131.666901	102997.5
135.045105	325318.90625
137.024399	1826316.0
138.033005	215602.296875
139.039993	720535.8125
143.898499	117957.296875
145.030304	245792.796875
146.0383	142799.09375
149.0242	782270.125
150.032104	398573.0
151.039795	1580226.0
159.0448	604375.1875
160.052795	350696.59375
161.025208	135716.40625
161.060898	705423.875
162.033005	231247.296875
163.0401	196653.5
164.011093	442599.40625
165.019196	585409.8125
167.036102	223459.59375
173.060593	296971.5
173.522507	128786.398438
175.040894	245677.40625
175.077896	234655.09375
177.056702	104634.703125
179.034897	948078.8125
183.803802	119906.796875
185.059692	177368.5
187.039703	512176.90625
187.056503	118404.101562
188.047607	530992.8125
201.054901	137171.5
202.101395	221.300003
205.0504	1109612.0
221.081299	528985.625
227.071198	201781.09375
245.082001	2868619.0
250.908997	117382.296875
271.059296	118871.101562
289.072113	5426577.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112784
PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Catechin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112784
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112784
SCANS=169
81.296097	8592.269531
83.014099	13792.919922
85.364601	9073.339844
93.034103	32886.269531
95.013702	17819.75
97.029099	94678.070312
109.029099	465934.0
109.038399	37372.769531
117.760696	8981.709961
118.392998	8615.070312
121.028999	90093.898438
122.0373	9557.259766
123.0448	231161.90625
123.055702	13301.620117
125.024002	1082956.0
125.0354	78561.789062
125.040398	45433.570312
135.0448	217807.90625
135.057297	13539.169922
137.024002	1029483.0
137.037094	67524.226562
137.042603	38276.449219
139.039597	125818.296875
139.052704	19470.119141
145.029205	11475.389648
146.038101	20513.470703
147.044693	19640.589844
149.024002	97176.65625
151.039597	478227.0
159.0448	183787.703125
161.023895	78682.921875
161.060394	750979.125
161.076996	37512.050781
161.083496	29411.830078
162.031693	110578.203125
163.039505	56889.050781
164.011093	298853.09375
165.018906	891150.1875
165.043304	32208.029297
166.027405	12514.459961
167.034607	423403.59375
173.060394	20536.689453
173.497894	35427.039062
174.031693	21009.339844
175.039795	259309.703125
175.075806	68238.421875
177.054993	34538.539062
179.034607	2839194.0
179.053894	133805.40625
179.061905	96189.898438
180.042496	34088.851562
181.049698	11600.169922
185.060501	51608.960938
186.068207	100542.898438
187.039597	490059.3125
188.047302	372446.0
191.035599	25258.800781
199.075699	37277.011719
201.091599	99488.890625
202.062897	2716.340088
203.070999	2323592.0
203.093994	97209.476562
203.103699	74887.953125
205.050095	6807396.0
205.074203	261978.59375
205.084503	204938.296875
212.047897	33240.71875
217.050293	74186.867188
217.0867	160237.5
221.080994	53671.070312
227.071106	529550.3125
227.0979	17303.089844
229.050797	37938.179688
230.057999	89635.5
231.029495	969689.3125
231.057205	33475.75
231.069	31421.179688
245.081299	16207580.0
245.112305	550340.8125
245.126099	484489.5
247.060699	835647.8125
247.091705	17529.310547
247.104401	19202.779297
271.060913	698072.8125
271.09549	22274.490234
289.071503	4826886.0
289.128693	120135.296875
290.075012	289384.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112786
PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Catechin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112786
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112786
SCANS=170
76.150597	129418.101562
83.5168	158746.40625
109.029404	725496.5
123.044899	453459.5
125.0242	1715537.0
135.045502	295974.90625
137.024307	1502104.0
139.041199	170587.90625
149.024597	150947.0
151.039902	700026.8125
159.045197	185080.09375
161.060806	796136.3125
164.012207	328510.59375
165.019196	1504056.0
167.035004	827213.3125
171.897202	160196.703125
174.366501	162138.09375
175.040497	181221.59375
179.035004	5220005.0
179.054092	213507.203125
181.630402	144889.296875
186.068802	244614.09375
187.039795	473111.59375
188.047699	400689.90625
202.102097	555.140015
205.050507	11559370.0
217.087006	249245.90625
227.072006	634180.125
231.029999	1661083.0
245.081894	30266730.0
245.126205	797824.0
245.663895	146568.0
246.085205	168713.40625
247.061295	1710753.0
271.061096	1107686.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112788
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycochenodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112788
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112788
SCANS=171
53.472099	91593.03125
54.287498	104098.398438
56.341202	101378.0
57.513	116946.101562
72.045601	147855.09375
74.024498	32441410.0
74.0298	4761825.0
74.032303	1219289.0
75.028397	186122.90625
84.045303	456624.5
89.974998	89278.921875
95.050697	108787.0
160.143707	97131.007812
218.372803	102435.703125
290.213501	147779.09375
330.244385	169428.703125
383.838501	100404.398438
384.291107	184190.40625
386.306793	886033.6875
394.34079	111970.703125
448.307495	8814552.0
449.310913	667223.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112789
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycochenodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112789
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112789
SCANS=172
72.045799	200027.0
74.019402	1570787.0
74.024498	42942232.0
74.0298	6601553.0
74.032402	1485310.0
75.028397	219266.796875
84.045303	477247.90625
95.050301	235287.5
145.398605	146079.09375
150.493698	134854.203125
173.521103	795039.8125
198.939407	162380.90625
202.101593	252.929993
219.252197	172463.5
284.190796	180732.296875
330.243988	428747.09375
384.294312	338613.0
386.307587	898560.375
437.279785	154276.40625
448.307404	11789670.0
449.310394	1012349.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112791
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycochenodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112791
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112791
SCANS=173
50.2057	166828.296875
68.858299	170063.09375
72.050102	162593.09375
74.019302	1031323.0
74.024498	33016220.0
74.0298	4733884.0
74.032303	1317576.0
75.028503	178614.796875
76.486198	188655.796875
84.045197	590512.125
99.992302	150889.59375
102.000999	152833.5
107.342697	170438.09375
123.095596	153849.90625
173.523499	269091.1875
191.655502	167135.90625
330.245087	276152.8125
366.645905	153198.09375
386.306396	546146.875
402.690094	187196.40625
448.307495	8212900.0
449.311188	587390.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112793
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycochenodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112793
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112793
SCANS=174
60.798	163018.703125
74.024498	18712570.0
74.0298	2724301.0
74.032303	684834.125
84.0457	273755.8125
125.765503	131580.09375
147.974304	146137.0
152.534607	183915.203125
386.309601	334839.3125
448.307098	4487977.0
449.310486	356937.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112794
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycochenodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112794
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112794
SCANS=175
68.995697	79541.0
74.024498	7751594.0
74.0298	1072962.0
74.032303	306764.5
84.046097	95965.570312
112.986	151542.40625
140.065796	78612.75
144.266403	78237.953125
173.518097	436770.8125
202.101303	216.979996
365.016388	75988.601562
386.306488	159584.703125
436.55249	81310.242188
448.307404	1977688.0
449.315094	140172.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112796
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycochenodeoxycholic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112796
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112796
SCANS=176
119.781403	67481.890625
124.947701	85918.539062
149.895401	86565.101562
163.207199	90687.523438
173.518097	1096152.0
202.101898	647.710022
364.356995	128977.0
386.307312	3875996.0
387.315002	186021.203125
404.31839	612354.375
430.299194	253146.703125
448.308014	823055.125
449.311615	967809.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112798
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycochenodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112798
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112798
SCANS=177
51.9035	106670.898438
54.564499	101173.101562
63.862099	102650.5
69.034302	149535.09375
72.045197	350496.90625
73.849503	148819.703125
74.024597	63886500.0
74.2005	136852.0
75.028	573392.3125
84.045303	824195.8125
95.050201	153517.203125
111.3153	124126.398438
178.043793	109019.203125
201.290207	399687.59375
202.872604	395048.3125
290.213715	411244.3125
292.232086	160475.09375
330.244385	898150.125
368.295593	182855.09375
384.291687	835204.3125
385.299591	124491.703125
386.307404	3107351.0
387.308105	263342.0
404.31839	260226.90625
448.307312	45081620.0
449.310791	4845515.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112799
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycochenodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112799
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112799
SCANS=178
68.4226	148818.796875
69.034401	158827.09375
72.045403	385705.8125
73.9692	147518.203125
74.024597	62622168.0
75.027901	545069.125
75.276497	141961.5
84.045403	769454.6875
100.4021	172442.59375
139.229004	152727.09375
173.505402	332804.3125
201.071304	258741.59375
201.291595	489326.1875
202.871307	549145.3125
290.212708	273351.8125
292.228912	206775.796875
330.243713	812300.625
384.291595	932620.6875
386.30719	2953661.0
387.310791	561831.0
404.316803	180799.40625
448.30719	46256500.0
449.310486	5394335.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112800
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycochenodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112800
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112800
SCANS=179
69.034401	226083.796875
71.236198	169663.796875
72.045502	419111.8125
74.024597	60219820.0
75.028	497484.8125
84.045303	725502.125
95.050301	170927.40625
127.825798	157083.203125
201.071899	280234.90625
201.288101	340261.0
202.873703	285974.59375
290.212708	329558.1875
292.227203	165121.59375
304.884308	178286.703125
330.24411	948560.0
384.29071	983062.6875
386.306793	2825470.0
387.30899	380712.6875
420.946686	256936.40625
448.306885	47611520.0
449.310211	5464807.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112801
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycochenodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112801
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112801
SCANS=180
72.045502	362722.1875
74.024597	55337260.0
75.027901	498638.1875
84.045197	624159.3125
84.050598	152952.09375
96.693199	147763.09375
201.288498	319289.8125
202.873505	305664.0
270.123199	175092.203125
287.103485	157648.40625
290.211395	290278.8125
330.243591	617537.875
341.498291	153825.296875
384.291412	705186.125
386.3078	2570295.0
387.310608	321544.1875
421.000885	219038.59375
448.307312	45056912.0
449.311005	4858313.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112802
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycochenodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112802
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112802
SCANS=181
68.793404	135777.59375
74.024597	27381590.0
75.028099	240660.703125
84.045502	275633.09375
98.448097	135255.09375
109.881897	167437.296875
173.482498	269693.6875
186.112198	142534.796875
201.070801	266680.1875
201.290207	408578.0
202.872696	398514.5
290.213104	194539.59375
330.242188	280962.59375
335.632599	145796.40625
381.100311	135988.90625
384.291199	395371.0
386.306885	1187645.0
420.825104	215455.59375
420.88739	160253.703125
448.307007	20825550.0
449.310608	3160498.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112803
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycochenodeoxycholic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112803
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112803
SCANS=182
127.051598	54026.640625
130.218307	67018.679688
173.486206	192280.296875
192.536606	69072.796875
201.071503	179921.796875
201.290207	297523.0
202.871796	360695.5
202.893005	93243.523438
386.308105	4684451.0
387.311798	434802.09375
404.318909	742716.0
405.32251	115891.101562
430.296906	310856.09375
448.308105	1032151.0
449.31189	10424320.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112804
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycochenodeoxycholic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-GYPHWSFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112804
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112804
SCANS=183
124.181801	98474.773438
173.480896	180649.0
201.070999	273630.40625
255.370193	129945.898438
386.308197	7015584.0
387.311615	600462.5
404.318115	1058952.0
418.136902	192544.5
430.297791	481041.3125
437.031586	135699.796875
448.308807	1529510.0
449.312012	17340590.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112805
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-beta-3-Phenyllactic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112805
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112805
SCANS=184
51.232399	209256.5
58.9319	178720.203125
62.102402	193643.296875
66.511299	204508.796875
72.992897	20745160.0
73.000298	522185.8125
73.064499	232414.796875
73.997002	226994.703125
74.000702	2390416.0
79.604797	226264.59375
91.050003	196170.703125
91.055	3190036.0
97.8284	207673.703125
101.039398	7604294.0
103.055199	780906.625
117.034401	5097987.0
119.050102	26678070.0
147.044998	59155048.0
165.055695	21688910.0
165.067398	254595.5
194.326599	231277.203125
201.289093	703047.5
202.872696	688849.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112806
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-beta-3-Phenyllactic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112806
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112806
SCANS=185
51.652901	210407.0
53.0056	160536.296875
65.252701	196383.0
72.148697	208617.5
72.992897	19156920.0
74.000702	2364712.0
81.686096	185650.0
91.055099	2951296.0
91.423302	205595.40625
95.539497	196583.5
101.039497	6155272.0
103.055	915303.625
117.034401	4401399.0
119.050102	24862440.0
147.044998	59870200.0
165.055695	20574280.0
201.071701	326122.1875
201.291107	768142.8125
202.871597	770776.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112807
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-beta-3-Phenyllactic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112807
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112807
SCANS=186
63.979099	203869.796875
67.038101	181269.59375
72.992897	17062760.0
73.360802	197992.796875
74.000702	1879759.0
89.908798	201302.296875
91.055099	2706502.0
101.039398	6087492.0
103.055199	670289.5
117.026398	293859.0
117.034401	4227208.0
119.050102	22792060.0
147.044998	51175420.0
165.055695	18717770.0
165.069794	237775.796875
201.071594	276541.40625
201.290802	345266.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112808
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-beta-3-Phenyllactic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112808
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112808
SCANS=187
51.050201	224430.90625
54.019199	159537.59375
63.781799	175640.90625
70.925499	194967.90625
72.992897	19319700.0
74.000801	1889652.0
91.055099	3077233.0
101.039497	6409149.0
103.055199	374289.09375
117.026398	280279.3125
117.0345	4158672.0
119.050102	24945740.0
147.044998	56459248.0
165.055603	21040650.0
200.035095	201308.203125
201.290207	556571.6875
202.872101	551839.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112810
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-beta-3-Phenyllactic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112810
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112810
SCANS=188
56.524899	147772.59375
72.993202	18520510.0
74.000999	2279848.0
91.055397	2884787.0
101.039703	6428268.0
103.055603	795330.375
108.019501	151265.0
117.034698	4815434.0
119.050301	23038420.0
140.401093	203717.296875
146.554199	167084.296875
147.045197	55496920.0
147.538696	205811.203125
165.055801	19664450.0
201.071106	215097.203125
201.287399	610124.1875
202.874695	661056.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112811
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-beta-3-Phenyllactic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112811
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112811
SCANS=189
51.2146	556306.8125
66.033501	531542.875
72.992699	9502440.0
74.475304	525697.6875
81.771202	603839.125
91.055099	538212.6875
119.050003	11004620.0
147.044907	545723584.0
201.071304	812253.5
202.872101	835900.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112813
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-beta-3-Phenyllactic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112813
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112813
SCANS=190
55.497398	667774.0
72.992798	8210829.0
76.803902	626020.6875
91.055496	889395.125
113.402298	731595.8125
119.049896	11583950.0
146.555099	897214.3125
147.044907	581350784.0
147.537506	981088.8125
155.872406	659499.5
201.071396	1146506.0
201.289993	1787296.0
202.871796	1507765.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112814
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-beta-3-Phenyllactic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112814
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112814
SCANS=191
63.791599	678919.125
72.992798	8534879.0
112.176903	686423.5
119.049896	11582040.0
146.554993	1137589.0
147.044907	562700480.0
147.537506	1112691.0
201.289001	1567680.0
202.871796	1600156.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112815
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-beta-3-Phenyllactic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112815
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112815
SCANS=192
59.337399	652189.875
72.992699	7862650.0
83.409103	732492.0
103.055099	841572.375
119.050003	10933220.0
146.554794	1739114.0
147.044907	520314592.0
147.538101	1349206.0
201.071198	1220239.0
201.289505	2864510.0
202.872498	2599540.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112816
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-beta-3-Phenyllactic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112816
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112816
SCANS=193
55.4422	553603.5
61.608299	566803.3125
68.7556	592068.875
69.172203	717672.3125
72.992798	6562221.0
88.477997	663025.3125
119.050003	9490332.0
147.044907	477586208.0
147.537903	827098.6875
201.070404	1313977.0
201.289703	1743218.0
202.873306	1502724.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112817
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-beta-3-Phenyllactic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112817
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112817
SCANS=194
59.340401	266347.09375
62.604	287762.09375
72.992897	25370750.0
72.998001	4025364.0
73.000504	984467.1875
74.000702	1623491.0
91.055	3161065.0
92.126503	265010.59375
97.796204	280835.0
101.039398	9160691.0
101.0476	864176.125
114.796097	277273.3125
117.0345	6659297.0
117.044403	487454.0
119.050003	38951528.0
119.060699	3219557.0
119.0653	1376075.0
141.598999	323571.0
147.044998	102566000.0
147.059296	6895776.0
147.065704	3378699.0
165.055603	45940008.0
165.072998	2463485.0
165.079803	1598462.0
173.518494	1182445.0
201.533401	359874.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112819
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-beta-3-Phenyllactic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112819
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112819
SCANS=195
66.954002	707904.375
72.992798	42454260.0
72.998001	6709922.0
74.000702	3482395.0
86.273598	694552.3125
91.055099	4420403.0
101.039398	16312810.0
104.252701	720510.5
117.0345	11695040.0
117.044601	1206071.0
119.050003	64350700.0
119.060699	5540460.0
142.369797	690824.875
142.993301	684919.8125
147.044907	171467008.0
147.059296	10781770.0
147.065598	5713097.0
165.055496	76183472.0
165.072998	3813918.0
165.079803	2585336.0
173.495407	1336478.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112821
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-beta-3-Phenyllactic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112821
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112821
SCANS=196
50.991699	739742.8125
51.466301	754511.875
51.914902	717064.8125
52.742401	913834.5
59.717098	899408.625
72.992897	41270288.0
72.9981	6658896.0
74.000801	2546047.0
74.004898	868906.5
91.055099	4857761.0
101.039398	15167960.0
101.047699	1879331.0
117.0345	9270739.0
119.050102	60803152.0
119.060699	4458170.0
119.065697	2354485.0
134.759995	763208.625
147.044998	165627296.0
147.059296	10807920.0
147.065704	5412349.0
157.684097	837717.5
165.055603	69534832.0
165.072998	3681701.0
173.518799	2955477.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112822
PEPMASS=165.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-beta-3-Phenyllactic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112822
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112822
SCANS=197
52.308498	884416.3125
55.515499	789378.625
72.992798	32408820.0
72.998001	5083315.0
74.000504	2829544.0
83.063499	844148.3125
91.055	4493554.0
91.093697	835075.5
97.978302	873397.375
101.039299	12185630.0
117.0345	8580205.0
118.460297	889430.125
119.050003	45652300.0
119.060699	3630545.0
147.044907	128527800.0
147.059296	8519246.0
147.065903	4294675.0
165.055496	63592512.0
165.072906	3390493.0
191.834198	874239.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112824
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-beta-3-Phenyllactic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112824
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112824
SCANS=198
64.802597	700118.8125
69.2603	703236.125
72.992897	23416890.0
72.9981	3507694.0
74.0009	1735928.0
91.055199	3069493.0
101.039398	8266499.0
110.242798	760302.0
117.0345	6213052.0
119.050003	38174460.0
119.060799	3158477.0
130.2621	848139.625
147.044998	101695600.0
147.059296	6458162.0
147.065994	3682928.0
165.055603	43620592.0
165.072906	2529755.0
173.496902	2577399.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112825
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-beta-3-Phenyllactic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112825
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112825
SCANS=199
72.992897	196474.203125
72.9981	29784.050781
77.040298	7114.27002
78.371101	3214.48999
103.055298	123261.398438
103.063698	7897.879883
119.050201	275536.5
119.060898	21489.560547
146.0383	7832.25
147.044998	11918500.0
147.059402	738313.1875
147.065598	388437.0
165.055695	2820921.0
165.073196	137710.796875
165.080093	84605.789062
173.499496	7498.27002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112826
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-beta-3-Phenyllactic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112826
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112826
SCANS=200
60.758598	313545.0
72.992897	5491866.0
72.997803	815451.3125
85.057602	342387.6875
103.055901	802087.3125
119.050003	8333249.0
119.060501	627722.3125
147.044907	397223808.0
147.059296	23911040.0
147.065506	13186440.0
165.055405	1850631.0
173.518906	1078070.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112828
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-beta-3-Phenyllactic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112828
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112828
SCANS=201
51.277901	800333.3125
72.992897	5184508.0
74.412003	886337.3125
87.852402	1042084.0
112.167603	806598.5
119.050201	8051951.0
147.044907	399332608.0
147.059296	25059970.0
147.065598	13865370.0
165.0569	1488218.0
202.101303	443.540009
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112830
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-beta-3-Phenyllactic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112830
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112830
SCANS=202
51.190899	842683.3125
55.129501	794141.0
68.968102	804377.375
72.993103	1760803.0
89.094803	737815.125
118.514702	863592.0
119.049896	3041248.0
122.994499	684049.125
129.818604	678304.875
129.916794	732819.0
132.361496	905378.0
147.044907	175758096.0
147.059296	11166340.0
147.065598	5689945.0
158.583206	733690.0
173.493301	1396326.0
202.101395	477.679993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112831
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-beta-3-Phenyllactic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112831
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112831
SCANS=203
52.820702	287959.59375
53.865799	382051.59375
59.041199	331258.5
66.858398	278795.09375
72.993401	796654.5
76.058601	342768.0
84.968102	332167.90625
119.050003	1250535.0
147.044998	68678208.0
147.059296	4403188.0
147.065704	2159836.0
202.101501	370.980011
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112833
PEPMASS=401.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=93795 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
INCHIAUX=DKXNBNKWCZZMJT-WELRSGGNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112833
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112833
SCANS=204
55.018902	17998.580078
57.0345	8807.450195
57.975601	15349.0
59.013802	341909.90625
61.988201	4253.580078
63.362701	3358.659912
69.034599	24158.509766
69.479897	4024.550049
71.013901	275378.5
72.017197	4940.830078
72.630203	3503.560059
72.904602	3307.090088
73.029503	362154.8125
73.801598	3399.790039
74.0326	3321.550049
81.0345	28886.119141
83.013901	85198.289062
85.029503	52015.191406
87.008797	37507.949219
89.024399	255371.796875
95.013802	14261.969727
97.029404	268184.3125
99.008499	5652.600098
99.044998	11296.94043
101.024399	565799.6875
102.028	8398.839844
113.024498	118225.5
114.027603	4311.069824
115.0401	60692.421875
118.981499	4365.640137
119.026001	7473.339844
119.035103	98192.007812
125.024597	30261.509766
131.035095	26290.449219
143.035004	141519.703125
148.991806	6395.939941
149.045395	11176.700195
161.0457	675787.1875
162.049194	15958.769531
179.056107	239546.796875
180.059906	5302.689941
180.797501	3527.219971
201.070496	7483.779785
201.290802	8703.889648
202.871704	9846.759766
221.066605	37424.839844
263.077301	72121.53125
281.0867	4523.459961
301.354095	4473.75
316.710907	3960.919922
341.107605	6545.359863
356.522003	3606.040039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112835
PEPMASS=401.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=93795 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
INCHIAUX=DKXNBNKWCZZMJT-WELRSGGNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112835
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112835
SCANS=205
52.5242	3376.969971
55.018902	24222.960938
57.0345	8188.839844
57.975601	16283.929688
58.6605	4159.569824
59.013802	326914.1875
61.765701	4153.720215
61.9883	4471.25
62.4781	3701.449951
69.0345	24055.900391
71.013802	268130.59375
73.029503	369426.0
74.032898	5375.02002
81.0345	30690.460938
83.013802	84626.953125
85.029404	48976.738281
87.008698	26670.529297
89.024399	246376.5
95.013802	10548.0
97.029297	256007.90625
98.032997	3953.540039
99.008698	4979.589844
99.045197	12310.160156
101.024399	517741.40625
101.939301	3336.459961
102.027901	13744.69043
113.024498	118176.601562
115.040001	54371.308594
118.980598	7072.319824
119.035004	99570.507812
125.024597	29255.679688
131.035202	24216.669922
143.035004	134558.703125
148.992294	4173.399902
149.046097	7860.859863
161.0457	625900.125
162.049301	16051.009766
179.002502	4178.200195
179.056107	209414.703125
180.060104	4132.120117
201.287704	6894.890137
202.875198	8197.509766
211.205002	4731.089844
221.066498	34516.238281
263.077393	64709.410156
304.734192	3777.090088
314.571014	4217.950195
341.108795	9262.530273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112837
PEPMASS=401.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=93795 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
INCHIAUX=DKXNBNKWCZZMJT-WELRSGGNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112837
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112837
SCANS=206
55.0187	19091.240234
56.1875	3212.72998
57.0345	4890.790039
57.975399	12784.299805
59.013599	298169.90625
59.9711	3597.52002
64.708099	3692.790039
69.034302	19002.380859
70.608704	3237.73999
71.013603	237564.09375
73.029297	351464.40625
81.034401	27240.640625
83.008904	4807.740234
83.013603	81292.070312
85.029198	44353.878906
87.008598	37159.101562
87.045197	3767.590088
89.0242	258459.0
94.980301	5876.319824
95.013496	14139.009766
97.029099	254526.5
98.0327	5802.009766
99.008598	5407.259766
99.0448	11998.929688
101.0242	524407.125
102.027397	7870.790039
113.0243	126144.398438
115.039902	50531.910156
118.9804	4787.370117
119.034798	96200.882812
125.0243	29898.210938
131.034897	16966.419922
143.034805	143810.59375
148.991104	4682.879883
149.045502	7924.5
161.045502	651377.6875
162.048904	15530.610352
179.055893	226289.796875
191.064804	4452.970215
201.070801	5828.819824
201.291199	4521.47998
221.066605	37371.160156
263.047302	5666.02002
263.077515	74917.632812
341.110809	7303.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112839
PEPMASS=401.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=93795 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
INCHIAUX=DKXNBNKWCZZMJT-WELRSGGNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112839
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112839
SCANS=207
55.0187	15950.769531
57.0345	7543.819824
57.975601	8674.129883
59.013599	243009.796875
61.987999	4521.830078
69.034401	14470.740234
71.013603	209624.0
73.029297	284369.1875
74.032501	4022.409912
74.431801	3566.290039
79.690102	3197.320068
79.910797	4127.740234
81.034401	23602.279297
83.008904	5444.189941
83.013603	73695.210938
85.029198	36354.949219
87.008499	24151.169922
89.0242	206886.40625
90.027603	3588.719971
91.117897	3558.300049
95.013702	11338.410156
97.029198	201283.5
97.436302	4622.290039
98.032501	3989.689941
99.045197	9396.349609
101.0242	417092.90625
102.027901	7526.450195
113.0243	103762.5
115.039902	39697.980469
119.026299	5330.029785
119.034798	77649.757812
125.024399	24043.75
131.034607	19735.859375
143.034698	102727.601562
149.045593	5438.72998
161.045593	479356.5
162.049103	11537.299805
170.4319	3708.899902
179.056	163030.0
201.072098	7587.259766
201.288101	13885.80957
202.875198	14493.040039
221.066498	24067.429688
263.077515	54865.859375
341.109192	8829.219727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112840
PEPMASS=401.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=93795 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
INCHIAUX=DKXNBNKWCZZMJT-WELRSGGNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112840
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112840
SCANS=208
51.4515	3604.620117
55.018799	10426.280273
57.034401	6441.259766
57.9757	8058.299805
59.013802	189856.796875
61.988602	4103.669922
66.0364	3408.929932
69.034401	12969.280273
71.013802	140325.09375
73.029404	191019.203125
81.0345	17867.160156
83.013802	42103.289062
83.110802	3266.290039
85.029503	35209.519531
87.008698	19466.289062
89.018402	6656.470215
89.024399	135071.40625
95.013702	6835.140137
97.029297	132156.09375
99.045097	5937.910156
101.0243	283815.5
102.028198	4256.959961
113.024498	79270.023438
115.0401	27555.310547
116.125801	3490.72998
118.980797	3928.469971
119.035004	55148.550781
125.024399	16523.730469
131.035599	7424.359863
143.034897	70435.328125
161.0457	329817.40625
162.049606	7854.72998
179.056107	111159.398438
201.288193	16187.75
202.873993	14813.25
221.066605	22713.849609
263.077393	40573.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112842
PEPMASS=387.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=93795 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
INCHIAUX=DKXNBNKWCZZMJT-WELRSGGNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112842
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112842
SCANS=209
55.0187	275224.8125
57.034302	154300.90625
59.010201	163349.296875
59.013599	4870515.0
59.017399	999701.375
59.019299	208063.90625
59.942699	42738.550781
68.210403	55722.089844
69.034401	350528.6875
69.038902	61472.96875
71.008797	162552.203125
71.013603	4149945.0
71.0186	705399.375
71.021004	151403.703125
73.029198	5817310.0
73.034401	953373.625
73.037003	235039.296875
81.034401	359053.8125
83.013603	1485026.0
83.019897	215398.796875
85.029198	657804.625
85.0355	84146.0625
87.008499	567364.125
87.0149	94416.546875
89.024101	2438116.0
89.031097	309249.6875
89.034698	101081.703125
93.291496	45301.539062
95.013603	312475.6875
97.029297	3990014.0
97.037201	456710.09375
99.009399	68683.0
99.044899	139609.09375
99.052002	59293.628906
101.0242	7068237.0
101.0326	769863.8125
101.036499	216155.90625
113.0243	2070273.0
113.034203	195718.796875
115.039902	696981.375
119.034798	903322.8125
119.045197	74468.84375
125.0242	552935.0
131.034805	358810.8125
133.050705	143080.296875
143.034897	1513647.0
143.048492	95195.757812
149.045395	146314.703125
161.045502	9286705.0
161.061996	523544.09375
161.069107	340188.6875
162.049606	78243.703125
173.521698	125579.601562
179.056107	2412886.0
179.074997	126643.0
180.059601	46827.621094
221.066605	404154.8125
239.175201	56902.738281
263.077209	422426.3125
267.046112	52355.308594
341.106415	49600.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112844
PEPMASS=387.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=93795 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
INCHIAUX=DKXNBNKWCZZMJT-WELRSGGNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112844
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112844
SCANS=210
55.0187	357098.59375
57.034401	186715.5
59.013599	5762201.0
59.017399	1195073.0
59.019402	204074.90625
69.034401	421526.1875
71.008698	181123.796875
71.013603	4976957.0
71.0186	829077.875
73.029198	6651412.0
73.034401	1053740.0
73.036903	246812.40625
81.034302	399270.0
81.040199	117018.398438
83.013603	1739179.0
83.019897	237662.703125
85.029297	750900.625
85.0355	142557.296875
87.008499	645137.6875
87.045502	77341.65625
89.024101	2882030.0
89.031097	351879.09375
95.013496	325686.3125
97.029297	4970030.0
97.037102	503416.8125
97.040901	191739.09375
97.917	65046.941406
99.008904	86495.6875
99.0448	206539.703125
101.024101	7957882.0
101.032501	830014.625
101.0364	277248.5
113.0242	2199391.0
113.033997	209603.09375
115.039803	883754.1875
119.034798	1133743.0
119.408501	60896.308594
125.0242	565919.875
131.034805	514928.8125
133.050705	204058.90625
138.871994	64691.851562
143.034897	1786547.0
143.048294	126487.296875
149.046494	103212.898438
161.045395	10962750.0
161.061996	644486.375
161.069107	348494.40625
162.049393	78796.570312
179.056	2616204.0
179.075104	143471.0
181.113998	57962.261719
221.067001	452772.90625
263.077087	467985.3125
285.670807	60381.890625
340.909698	57015.589844
341.109406	72556.328125
377.185211	62980.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112846
PEPMASS=387.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=93795 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
INCHIAUX=DKXNBNKWCZZMJT-WELRSGGNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112846
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112846
SCANS=211
55.0187	176735.0
57.034599	96520.820312
57.146	55124.269531
59.013599	4633551.0
59.017399	923057.375
59.019299	165437.40625
66.9076	59309.140625
69.034302	383065.0
71.013603	4204294.0
71.0186	701867.375
73.0242	218319.203125
73.029198	6077369.0
73.034401	921756.8125
73.036903	249180.203125
81.034302	334435.0
81.040398	96096.59375
83.013603	1523922.0
83.019798	204830.703125
85.029198	647324.3125
85.035599	74704.828125
87.0084	624400.125
89.024101	2681068.0
89.030998	329472.6875
95.013603	292783.3125
97.029198	4302148.0
97.037102	470890.3125
99.0093	90511.421875
99.044899	181850.296875
101.024101	7588744.0
101.032501	730971.1875
101.036301	267978.59375
113.0242	1938928.0
113.033997	156589.40625
115.039803	742318.1875
119.034798	1027695.0
119.050499	58005.058594
125.024101	510477.0
125.035202	108077.703125
131.034805	381910.3125
133.0504	163235.40625
143.034805	1645530.0
149.046494	95126.546875
161.045395	9861954.0
161.061905	570524.625
161.069107	321733.6875
173.496399	331225.90625
173.966507	56121.03125
179.056	2309068.0
179.075195	74931.007812
221.066406	431883.40625
222.360397	61145.570312
263.077209	387713.09375
271.687408	59193.878906
323.377594	55902.328125
341.110413	100780.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112847
PEPMASS=387.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=93795 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
INCHIAUX=DKXNBNKWCZZMJT-WELRSGGNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112847
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112847
SCANS=212
55.018799	261799.90625
57.0345	146244.90625
57.0373	71605.492188
58.843201	57347.898438
59.013599	4982599.0
59.017399	1055559.0
59.019299	239387.90625
65.344597	67671.078125
69.034401	373205.5
69.039001	142764.59375
71.013603	4286248.0
71.0186	780377.375
73.029198	5988348.0
73.034401	1022816.0
73.037003	223790.796875
80.369797	69545.726562
81.034401	398937.1875
83.013603	1606933.0
83.019699	211665.203125
85.029297	841039.8125
85.035599	106732.796875
87.008499	556412.6875
89.0242	2421735.0
89.031097	343704.6875
95.013603	319150.0
97.029297	4198873.0
97.037201	482370.40625
99.045403	103066.101562
101.0242	7461074.0
101.0326	802204.375
101.036301	237303.5
113.0243	1947153.0
115.039902	801673.3125
119.034798	1065334.0
125.0242	499929.6875
131.035004	420540.0
133.050797	148623.703125
138.970993	60055.859375
143.034897	1752735.0
143.048492	123269.898438
149.046005	124568.101562
161.045502	10052070.0
161.061996	643637.625
161.069305	327139.40625
162.049103	63666.378906
173.494598	245107.90625
179.056107	2532490.0
179.074905	107135.601562
202.101395	295.920013
208.789795	58667.300781
221.066605	503979.0
226.6577	63490.71875
232.764206	66963.460938
238.220001	57690.230469
248.693207	59396.960938
263.076996	321649.3125
312.854614	60300.300781
341.109497	129801.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112849
PEPMASS=387.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=93795 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
INCHIAUX=DKXNBNKWCZZMJT-WELRSGGNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112849
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112849
SCANS=213
55.0187	172483.40625
57.034698	96498.117188
59.013599	2536008.0
59.017399	515946.6875
69.034599	132389.703125
71.013603	2263871.0
71.0186	405957.0
73.029198	2882104.0
73.034401	450218.40625
73.037003	112363.296875
81.034401	139993.703125
81.912598	52054.25
83.013603	779107.375
83.019699	101246.898438
85.029198	413651.90625
87.008499	278835.5
89.024101	1240352.0
95.013603	188203.90625
97.029297	2130687.0
97.037102	228233.59375
99.045403	78319.570312
100.924301	48834.859375
101.024101	3722534.0
101.032501	398174.6875
113.0243	950104.6875
115.039902	379589.1875
119.034798	514257.90625
125.024002	237627.0
131.034897	165791.703125
143.034805	945831.8125
143.048401	74695.4375
161.045502	5634919.0
161.061996	320132.90625
161.069199	216888.09375
173.521896	129936.203125
179.056107	1514918.0
179.074997	69274.023438
202.101395	239.100006
221.066895	186209.296875
263.077209	260448.703125
341.111389	70599.382812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112851
PEPMASS=387.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=93795 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
INCHIAUX=DKXNBNKWCZZMJT-WELRSGGNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112851
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112851
SCANS=214
101.0158	28968.109375
101.024101	912393.875
101.032501	109747.101562
101.0364	30693.929688
102.027802	5264.370117
113.0242	180401.796875
113.033997	15515.040039
115.039803	84226.898438
115.050003	7433.629883
119.034897	109510.203125
119.045601	8434.490234
125.0242	59601.460938
125.035599	8795.769531
126.584099	3268.080078
131.034805	67716.828125
131.046707	5660.939941
133.0504	73521.09375
143.034805	402563.5
143.048706	29549.300781
143.054901	14506.370117
145.032394	3325.969971
149.045197	45756.839844
161.045303	9498082.0
161.061707	613806.375
161.069	316366.3125
162.048798	85966.257812
171.587402	4082.540039
177.040497	12367.700195
179.056	2076886.0
179.075394	110792.601562
179.083405	68015.320312
180.059296	15637.450195
185.045303	9672.120117
202.101593	280.75
221.066895	21307.230469
251.077698	12627.080078
263.077393	480617.1875
263.111115	18676.949219
264.082794	7716.430176
281.088104	100627.703125
305.088104	45030.910156
311.100403	5030.120117
323.098785	215501.5
324.103485	4499.27002
341.109314	6080320.0
342.113007	157220.796875
387.11319	11616.669922
388.115997	12764.209961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112852
PEPMASS=387.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=93795 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
INCHIAUX=DKXNBNKWCZZMJT-WELRSGGNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112852
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112852
SCANS=215
101.0242	1234294.0
101.032204	142374.59375
113.024803	171243.796875
113.032402	59686.339844
115.040604	104405.0
119.036102	140588.09375
119.094498	64630.660156
133.050995	112720.796875
143.034805	638692.125
149.045502	77838.726562
161.045303	20124660.0
161.061905	1382078.0
161.069199	630972.375
162.049896	126826.5
173.521698	265306.59375
173.532898	112847.101562
177.407593	79451.46875
179.056	4146509.0
179.074905	267336.1875
202.102097	746.109985
214.8461	84856.75
251.012695	78057.09375
263.077209	962680.375
281.087585	390613.90625
323.098999	511745.40625
339.017914	85120.382812
341.109314	30354960.0
341.181091	784625.125
342.1138	458966.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112854
PEPMASS=387.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=93795 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
INCHIAUX=DKXNBNKWCZZMJT-WELRSGGNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112854
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112854
SCANS=216
101.0242	323700.5
119.0355	47911.988281
133.050095	64789.929688
135.4785	41656.25
143.034805	130981.203125
143.046097	39523.25
149.871902	36979.421875
159.933395	37226.011719
161.045395	6187185.0
161.061905	391343.8125
161.069397	203097.09375
173.496597	266085.8125
179.056107	1212460.0
202.101303	528.48999
213.877502	43104.46875
225.015701	124067.601562
260.444885	49593.460938
263.077515	224234.203125
281.088409	92398.171875
323.099701	109366.398438
341.109314	9502537.0
341.157715	301548.09375
342.115601	103795.296875
344.89801	50299.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112856
PEPMASS=387.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=93795 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
INCHIAUX=DKXNBNKWCZZMJT-WELRSGGNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112856
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112856
SCANS=217
101.024696	35151.898438
103.428101	10365.219727
118.062202	12234.070312
136.843399	13646.280273
143.034698	17103.880859
154.450607	14592.150391
161.045303	649694.5
161.061493	39264.859375
162.903793	16848.949219
173.519699	38010.859375
179.056107	136147.59375
179.269104	17148.619141
189.568207	13870.05957
197.240601	14310.330078
202.101196	590.02002
222.747604	15422.259766
225.016907	37242.089844
245.160294	17490.080078
263.077209	28170.269531
323.096985	40609.710938
341.109314	946217.875
342.112396	22926.439453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112857
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=93795 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12-/m0/s1
INCHIAUX=DKXNBNKWCZZMJT-WELRSGGNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112857
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112857
SCANS=218
89.0242	9065.179688
101.0242	58379.019531
101.123703	5541.830078
113.024597	13680.070312
115.0392	7219.629883
119.034599	10444.799805
119.122299	6116.740234
143.034698	27500.679688
161.045593	997278.5
162.048798	26674.640625
179.056107	207660.09375
201.071198	13991.580078
201.2827	23858.449219
202.860397	8843.900391
202.880203	23545.830078
263.077789	46710.640625
281.088715	16889.75
323.099792	19009.509766
341.200195	13987.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112859
PEPMASS=209.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Saccharic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O
INCHI=InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
INCHIAUX=DSLZVSRJTYRBFB-LLEIAEIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112859
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112859
SCANS=219
53.312099	79785.40625
53.710098	70546.28125
55.0187	765318.8125
55.021999	134172.703125
57.034302	3170942.0
57.037899	658203.625
59.013599	3629790.0
59.017399	729619.875
59.019299	151763.5
68.998299	152678.59375
69.001999	91701.6875
71.013603	5986523.0
71.0186	1031914.0
72.992798	1748491.0
72.998001	283572.8125
73.029602	171455.59375
74.572601	76013.8125
75.008499	1119274.0
75.013702	191539.703125
83.013603	240314.203125
84.0215	96574.226562
85.022797	510804.09375
85.029198	15394140.0
85.035698	2003390.0
85.038696	529133.125
87.0084	432437.09375
89.024101	850936.875
99.008904	210610.703125
101.024002	211964.0
103.003899	177793.203125
111.008499	1027891.0
115.003601	486930.40625
129.019104	1385391.0
133.014099	1699173.0
142.005493	73937.273438
147.0298	1045150.0
173.008896	375086.6875
173.520203	121413.203125
191.019608	5482882.0
209.030197	6108035.0
209.054199	290553.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112861
PEPMASS=209.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Saccharic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O
INCHI=InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
INCHIAUX=DSLZVSRJTYRBFB-LLEIAEIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112861
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112861
SCANS=220
50.477299	103870.5
55.0187	760617.3125
55.0219	222293.59375
57.034302	3660699.0
57.037899	752484.875
59.013599	3952250.0
59.017399	783985.375
61.815498	106398.703125
68.998299	235342.5
69.001999	92912.203125
71.013603	6247084.0
71.0186	1019842.0
72.992897	1738877.0
72.998001	280362.8125
73.029701	198706.0
73.033401	100769.101562
74.362099	102692.796875
75.008499	1161969.0
75.013702	127716.101562
83.014	227144.703125
85.022697	533639.125
85.029198	15751250.0
85.035698	1985601.0
85.038696	623080.875
87.008499	458915.6875
89.024101	809415.8125
99.008797	187913.40625
101.024399	177113.0
103.003899	234396.796875
111.008598	916751.375
115.0037	353740.59375
129.019196	1540699.0
133.014099	1608651.0
147.0298	854719.0
173.009201	517654.3125
191.019608	5777343.0
202.101593	277.920013
209.030304	6862472.0
209.054199	271685.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112862
PEPMASS=209.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Saccharic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O
INCHI=InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
INCHIAUX=DSLZVSRJTYRBFB-LLEIAEIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112862
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112862
SCANS=221
55.0187	902922.375
55.021999	164155.796875
57.034302	3185055.0
57.037899	627102.125
58.350399	82324.4375
59.013599	3431573.0
59.017399	650485.125
68.998199	182507.296875
71.013603	5855151.0
71.0186	921582.5
72.992897	1534523.0
72.9981	222358.703125
73.029602	121185.796875
75.008499	1064476.0
75.013702	156955.703125
83.014099	161482.296875
84.021797	97436.203125
85.022903	526720.3125
85.029297	14999810.0
85.035698	1897384.0
85.038696	472718.40625
87.0084	399420.5
87.014198	173622.09375
89.024101	805409.5
92.4916	84877.25
99.008698	127010.0
101.024498	171827.796875
103.003403	257480.203125
111.008499	802487.3125
115.003601	455239.40625
129.019196	1482001.0
133.014099	1646493.0
147.0298	853830.3125
173.009094	356467.6875
173.497894	391534.1875
191.019608	5543684.0
191.040802	285501.90625
209.030304	5793603.0
209.053894	252041.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112864
PEPMASS=209.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Saccharic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O
INCHI=InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
INCHIAUX=DSLZVSRJTYRBFB-LLEIAEIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112864
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112864
SCANS=222
50.1278	77475.640625
55.0187	1005576.0
55.021999	193820.296875
57.034302	3846444.0
57.037899	776294.125
59.013599	4370165.0
59.017399	828793.625
59.019299	197317.0
62.358501	88266.828125
67.617104	70683.632812
68.998001	264069.1875
69.0019	87171.476562
70.820099	78566.851562
71.008698	247137.90625
71.013603	7762523.0
71.0186	1177010.0
71.021103	326045.0
72.992798	2196119.0
72.998001	329777.8125
73.029198	285391.1875
73.0336	151792.796875
75.008499	1336419.0
75.013802	178609.90625
83.013603	307860.59375
84.021599	163974.0
85.022797	605298.125
85.029198	18708030.0
85.035698	2369622.0
85.038696	596746.8125
87.008499	516787.0
89.024101	1085020.0
93.013199	88534.4375
95.578499	92552.867188
99.009201	185809.703125
101.024399	196764.796875
103.003403	381756.0
111.008598	1150130.0
111.017998	135044.203125
111.068398	77459.070312
112.467598	78956.601562
115.003601	544424.1875
129.019196	1733772.0
129.031204	107625.0
133.014099	1818664.0
145.014694	112939.703125
147.0298	1082669.0
163.024994	88517.289062
173.009003	595355.3125
173.496902	335611.0
191.019608	6921439.0
202.100998	304.429993
209.030304	6983247.0
209.054199	276464.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112866
PEPMASS=209.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Saccharic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O
INCHI=InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
INCHIAUX=DSLZVSRJTYRBFB-LLEIAEIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112866
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112866
SCANS=223
51.941002	99498.820312
55.0187	986178.6875
55.021999	197128.59375
57.034302	4403018.0
57.037899	875197.375
59.013599	4263463.0
59.017399	821971.3125
59.019402	168526.09375
68.998299	264051.09375
71.013603	7292244.0
71.0186	1114450.0
72.992798	2159100.0
72.997803	277060.90625
73.029404	244607.0
75.008499	1429979.0
75.013603	223957.296875
79.6129	115094.601562
83.013496	383428.8125
85.022697	550742.375
85.029198	17810390.0
85.035698	2209395.0
85.038803	677004.125
87.0084	554526.125
89.0242	889165.375
99.009102	204508.296875
101.024902	215098.296875
103.003899	288160.6875
111.008598	994365.375
115.003502	404309.8125
129.019104	1536080.0
133.014099	1804561.0
133.026993	265390.09375
145.014801	159984.40625
147.029602	1076880.0
160.731598	123438.601562
173.008804	574160.875
178.632706	116847.703125
191.019608	6436414.0
209.030304	6697036.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112867
PEPMASS=209.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Saccharic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O
INCHI=InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
INCHIAUX=DSLZVSRJTYRBFB-LLEIAEIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112867
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112867
SCANS=224
55.0191	29550.460938
55.134201	18386.609375
57.034302	435696.59375
57.037899	95270.648438
59.013901	53198.75
85.022797	164901.40625
85.029198	5363492.0
85.035698	681775.125
85.038803	199733.5
100.802101	20068.630859
103.003899	20225.189453
111.008598	304078.8125
116.886703	18511.119141
129.019104	446842.8125
129.030899	42302.039062
133.014297	72617.820312
136.021393	19024.960938
145.014694	30140.089844
147.029694	1073004.0
147.0439	64352.710938
162.844299	18976.490234
173.009003	545248.625
176.361801	18803.990234
191.019501	17890620.0
191.040802	843453.8125
191.049805	571962.375
202.101196	205.600006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112869
PEPMASS=209.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Saccharic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O
INCHI=InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
INCHIAUX=DSLZVSRJTYRBFB-LLEIAEIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112869
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112869
SCANS=225
57.034302	167666.5
70.931801	36092.789062
75.727203	32700.730469
85.029198	1968578.0
85.035698	258287.203125
111.008797	121142.101562
111.016602	38720.050781
129.019302	221187.40625
147.029907	404240.8125
173.009399	172317.796875
173.520798	59984.25
191.019608	7627077.0
191.040695	359265.40625
191.050095	254826.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112870
PEPMASS=209.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Saccharic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O
INCHI=InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
INCHIAUX=DSLZVSRJTYRBFB-LLEIAEIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112870
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112870
SCANS=226
56.683701	11298.030273
57.034302	51976.410156
59.013901	14511.769531
67.9105	10279.25
77.057503	12747.05957
80.93	10154.540039
85.029198	1236177.0
85.035698	163342.796875
85.038803	35937.0
89.024597	16033.160156
101.024696	19303.080078
111.008698	39048.878906
119.0354	22954.880859
129.019196	65250.261719
136.982407	12985.240234
145.051193	26572.189453
147.029694	154386.703125
173.008896	72018.726562
173.518295	47397.429688
191.019608	3333669.0
191.040802	163993.0
191.050003	112607.0
202.102097	539.059998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112871
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(Z)-Aconitic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
INCHIAUX=GTZCVFVGUGFEME-IWQZZHSRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112871
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112871
SCANS=227
61.007801	10129.719727
67.018501	23142.169922
84.813698	79472.828125
85.028999	32949300.0
85.245201	75792.007812
97.119904	11054.160156
111.008598	68266.742188
111.180801	8791.759766
129.019104	3185760.0
146.025208	9687.089844
154.947205	25929.460938
173.009201	41113.621094
201.290695	18578.150391
202.872894	15390.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112872
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(Z)-Aconitic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
INCHIAUX=GTZCVFVGUGFEME-IWQZZHSRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112872
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112872
SCANS=228
51.433899	8592.879883
53.118401	7043.810059
54.325298	7132.430176
67.018501	14912.730469
84.813698	54641.378906
85.029099	31346820.0
85.245399	50753.25
86.031998	10914.780273
111.008598	69879.117188
129.019104	3006447.0
134.242096	9435.780273
147.830597	8865.889648
154.947296	26825.060547
173.009003	42179.429688
201.289795	17384.820312
202.871399	13085.860352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112874
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(Z)-Aconitic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
INCHIAUX=GTZCVFVGUGFEME-IWQZZHSRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112874
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112874
SCANS=229
61.419601	9672.339844
67.018402	10618.580078
79.422699	9346.360352
85.029099	27509360.0
85.0383	727755.875
86.032501	14136.629883
111.008598	50589.160156
129.019104	2654328.0
154.946899	31368.199219
173.009201	34645.480469
173.486206	10997.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112876
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(Z)-Aconitic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
INCHIAUX=GTZCVFVGUGFEME-IWQZZHSRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112876
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112876
SCANS=230
52.253399	8621.709961
67.018799	16499.359375
84.813797	32996.769531
85.029099	21611140.0
85.245201	29451.5
86.032799	9005.219727
111.008499	45318.820312
129.019196	2107544.0
147.459106	8392.94043
154.947205	66437.796875
173.009796	15819.299805
201.290802	14344.320312
202.871704	18380.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112877
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(Z)-Aconitic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
INCHIAUX=GTZCVFVGUGFEME-IWQZZHSRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112877
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112877
SCANS=231
67.019203	7507.0
84.813202	43823.058594
84.981201	22053.710938
85.029099	18164300.0
85.245697	45753.519531
111.0084	33456.160156
129.019104	1800323.0
154.947403	80704.21875
173.009293	20936.970703
201.071198	10553.019531
201.289307	32731.970703
202.873596	33408.609375
207.672394	9700.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112879
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(Z)-Aconitic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
INCHIAUX=GTZCVFVGUGFEME-IWQZZHSRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112879
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112879
SCANS=232
53.842602	8008.700195
85.029099	5308692.0
111.008499	289079.8125
128.617096	67868.976562
129.019104	38174700.0
129.422897	65264.480469
148.977905	12169.740234
154.947296	21566.539062
173.009003	277030.6875
173.4832	11880.860352
174.013107	15121.089844
202.870102	13165.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112881
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(Z)-Aconitic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
INCHIAUX=GTZCVFVGUGFEME-IWQZZHSRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112881
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112881
SCANS=233
54.658001	8298.900391
85.029099	3489571.0
111.008499	192666.5
128.614594	48261.230469
129.019104	28673870.0
129.4254	51315.738281
154.947006	42073.179688
169.678696	11824.19043
201.070801	12007.0
201.288605	18367.449219
202.874496	17179.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112882
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(Z)-Aconitic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
INCHIAUX=GTZCVFVGUGFEME-IWQZZHSRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112882
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112882
SCANS=234
73.338699	9492.299805
73.498299	8632.429688
85.029099	2076122.0
107.814201	10485.150391
111.008598	139876.296875
123.466599	9574.389648
129.019104	21061180.0
148.657806	11029.580078
154.947205	78376.351562
201.070999	14082.450195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112883
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(Z)-Aconitic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
INCHIAUX=GTZCVFVGUGFEME-IWQZZHSRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112883
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112883
SCANS=235
53.762299	7557.0
70.457199	8830.469727
75.068398	9164.150391
85.029297	1081711.0
111.008698	110290.296875
129.019302	13376620.0
130.022598	7569.160156
154.947296	175997.796875
201.070602	13350.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112884
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(Z)-Aconitic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
INCHIAUX=GTZCVFVGUGFEME-IWQZZHSRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112884
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112884
SCANS=236
75.152397	12834.860352
85.029198	2258926.0
85.035698	322256.0
85.038803	81814.257812
98.001701	12955.080078
111.008698	96080.632812
129.019104	14512400.0
129.031204	1188136.0
129.036407	478310.40625
197.246796	12744.049805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112885
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(Z)-Aconitic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
INCHIAUX=GTZCVFVGUGFEME-IWQZZHSRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112885
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112885
SCANS=237
54.442402	12867.019531
57.717602	15154.040039
60.138699	12261.19043
85.029297	2427870.0
85.035698	345447.90625
85.038803	90966.492188
111.008698	85650.726562
129.019196	15964880.0
129.031296	1299196.0
129.036499	519272.59375
136.245804	14415.660156
175.749802	18740.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112887
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(Z)-Aconitic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
INCHIAUX=GTZCVFVGUGFEME-IWQZZHSRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112887
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112887
SCANS=238
65.9272	18307.869141
85.029198	2617451.0
85.035698	391017.3125
85.038902	95550.09375
111.008698	146756.296875
119.882301	17275.410156
129.019104	18155050.0
129.031204	1498014.0
129.036407	634053.875
145.494904	18559.679688
165.943893	19169.679688
173.001602	19389.509766
173.499207	19627.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112889
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(Z)-Aconitic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
INCHIAUX=GTZCVFVGUGFEME-IWQZZHSRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112889
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112889
SCANS=239
69.5028	18978.400391
76.413002	14594.969727
85.029198	2349035.0
85.035698	346558.40625
85.038803	76628.210938
86.511101	14927.280273
99.5187	14222.75
101.967499	17325.029297
107.042603	13958.929688
108.921799	13928.950195
111.008598	102273.203125
129.018997	16034780.0
129.031097	1329685.0
129.036301	529458.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112891
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(Z)-Aconitic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
INCHIAUX=GTZCVFVGUGFEME-IWQZZHSRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112891
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112891
SCANS=240
57.4189	13600.599609
59.500999	13903.790039
60.327301	14798.570312
85.029198	1838348.0
85.035698	260023.09375
85.038803	71080.726562
104.412201	14962.490234
111.008598	69244.65625
115.366096	15870.349609
120.470596	13805.049805
129.019104	12434480.0
129.031204	994209.5
129.036407	413426.3125
148.564697	14344.469727
157.517197	14317.179688
184.813202	16105.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112893
PEPMASS=266.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-acetyl-alpha-D-glucosamine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-PVFLNQBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112893
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112893
SCANS=241
71.012703	142791.5
72.9366	55942.460938
83.012703	115514.5
89.022903	1258868.0
89.0298	182702.90625
100.038696	531576.1875
101.022697	3832028.0
101.031097	453194.90625
104.3265	53517.238281
119.033096	13773920.0
119.043701	1312480.0
119.048401	423654.0
135.275101	61171.339844
142.048798	716546.6875
160.059097	464583.40625
202.075195	13001.459961
202.098801	594.450012
220.079605	6140554.0
220.105499	250263.5
220.116699	178752.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112896
PEPMASS=266.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-acetyl-alpha-D-glucosamine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-PVFLNQBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112896
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112896
SCANS=242
71.012703	117270.703125
74.189903	40442.609375
80.794403	35086.070312
83.012497	126133.296875
85.6437	37370.410156
89.023003	1087220.0
89.0299	138624.703125
100.038902	501393.6875
100.046799	55885.558594
101.022797	3538149.0
101.031097	425027.0
118.867203	41992.589844
119.033203	12837630.0
119.0438	1164333.0
119.0485	464868.5
142.048996	691430.625
160.059204	424173.5
202.074997	12174.589844
202.099197	522.630005
202.109299	52265.050781
220.079803	5755854.0
220.105804	263443.1875
220.117294	155281.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112897
PEPMASS=266.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-acetyl-alpha-D-glucosamine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-PVFLNQBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112897
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112897
SCANS=243
70.678902	7141.149902
89.0243	72007.140625
100.040398	30233.039062
101.0243	161447.203125
101.032402	19315.869141
119.035004	849238.6875
119.0457	79065.09375
138.017593	9216.830078
142.050995	36640.308594
156.006607	8950.450195
160.061493	29874.660156
175.109604	7667.569824
194.024506	8909.75
202.1017	648.200012
220.082993	354085.90625
220.108505	15757.639648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112900
PEPMASS=220.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-acetyl-alpha-D-glucosamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-PVFLNQBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112900
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112900
SCANS=244
53.497601	4595.089844
55.0186	18721.679688
58.029499	50837.910156
59.0135	691256.6875
59.018799	21361.820312
59.128101	4442.580078
70.6576	4378.200195
71.013496	37768.648438
75.191101	3874.550049
82.029503	9349.080078
83.013496	19470.609375
83.901703	4442.339844
89.024002	73434.53125
92.995399	12302.589844
100.040001	138807.703125
101.024002	86844.632812
113.002098	5480.439941
119.034698	75037.046875
122.615402	4071.530029
130.964798	10750.110352
137.656906	4323.529785
142.051804	8454.780273
195.043594	3836.5
201.289703	9235.25
202.873199	9346.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112903
PEPMASS=220.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-acetyl-alpha-D-glucosamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-PVFLNQBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112903
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112903
SCANS=245
55.018501	20522.810547
58.029499	57792.269531
59.0135	693844.875
59.018799	18112.140625
71.013496	37982.558594
73.6101	4295.379883
83.013496	19987.160156
86.974403	5293.660156
89.024002	87235.210938
92.995598	9296.120117
100.040001	120657.601562
101.0177	6561.930176
101.024002	74327.0
111.898804	5128.450195
113.158997	6286.339844
119.034698	70529.453125
125.421898	5189.640137
130.965103	9013.879883
201.289993	18333.289062
202.872498	22658.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112905
PEPMASS=220.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-acetyl-alpha-D-glucosamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-PVFLNQBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112905
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112905
SCANS=246
52.592899	5384.060059
55.0186	22033.429688
57.129902	5968.97998
58.029701	40697.46875
59.013599	638815.125
61.060101	6024.450195
71.013603	31962.619141
73.5438	5506.410156
82.0299	6252.720215
82.704903	5387.5
83.013603	16644.449219
89.0243	64190.171875
100.040199	124352.0
101.0242	75649.46875
119.034798	62466.980469
130.965103	10843.879883
142.051498	6950.310059
160.081894	5796.069824
179.110107	5828.299805
201.071793	12242.75
201.2854	24758.130859
202.877106	24715.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112906
PEPMASS=220.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-acetyl-alpha-D-glucosamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-PVFLNQBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112906
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112906
SCANS=247
55.0187	13423.290039
57.937901	6746.100098
58.029499	36716.769531
59.0135	490561.5
62.599602	5416.759766
71.013603	26280.099609
82.029701	7861.0
83.013496	11905.570312
89.024002	58922.03125
92.995499	11131.389648
95.7314	6201.25
97.9823	4813.779785
100.040001	99946.65625
101.024002	61926.410156
108.0802	5702.359863
119.034698	52313.691406
130.964996	9239.389648
147.322403	5442.439941
201.287994	13801.620117
202.874298	13705.040039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112908
PEPMASS=220.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-acetyl-alpha-D-glucosamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-PVFLNQBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112908
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112908
SCANS=248
55.018799	12411.389648
58.029701	30166.740234
59.013699	425365.8125
71.013603	24495.359375
71.149002	6731.410156
75.348999	5507.290039
77.001503	4903.390137
83.013901	9432.219727
89.0242	41947.179688
92.995598	5654.939941
100.0401	86765.171875
101.0243	46950.398438
112.582298	4538.549805
119.034897	36206.011719
123.297997	4558.540039
130.964798	12961.0
142.0513	5498.669922
153.091995	5243.870117
201.289307	11014.769531
202.873306	9053.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112910
PEPMASS=280.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-acetyl-alpha-D-glucosamine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-PVFLNQBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112910
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112910
SCANS=249
89.024498	29467.779297
100.040802	44960.980469
101.024399	140463.0
119.035103	1341746.0
120.038597	14437.330078
142.050797	27064.960938
158.577896	5480.569824
160.061905	47254.300781
201.071106	12981.179688
201.290497	6298.959961
202.872192	6120.839844
220.082596	4264679.0
221.085999	54238.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112913
PEPMASS=280.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-acetyl-alpha-D-glucosamine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-PVFLNQBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112913
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112913
SCANS=250
89.024597	24176.099609
97.143303	9092.950195
100.040802	31867.279297
101.017502	14420.290039
101.024399	142335.203125
119.035103	1008263.0
120.038399	12803.620117
142.050903	23081.599609
160.061996	52369.851562
178.628998	9473.959961
201.069595	16926.300781
201.287506	51000.699219
202.874695	50530.378906
220.082703	3294691.0
221.085907	59416.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112916
PEPMASS=280.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-acetyl-alpha-D-glucosamine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-PVFLNQBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112916
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112916
SCANS=251
77.100403	5797.189941
83.506897	6131.410156
89.0243	15213.339844
100.041	23002.720703
101.0243	73129.007812
119.035103	817110.8125
120.038498	10649.599609
142.051804	11521.669922
160.061798	30604.589844
201.071198	13918.009766
201.292603	18386.25
202.870193	20013.529297
211.738693	6737.080078
220.082596	2450633.0
221.086105	51814.191406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112918
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cori ester (alpha-anomer) - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112918
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112918
SCANS=252
78.9589	29141030.0
82.137001	26692.289062
96.969398	4154312.0
113.0242	37431.480469
126.856598	35952.960938
138.980194	1533205.0
150.981094	32442.099609
168.989899	47421.039062
201.290695	53383.789062
202.871796	57883.800781
241.011703	2329626.0
259.0224	3914257.0
260.024902	41405.96875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112920
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cori ester (alpha-anomer) - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112920
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112920
SCANS=253
51.282001	35797.128906
53.1814	27803.130859
53.966801	30501.109375
78.959	28864990.0
83.789398	32710.650391
96.969398	4383718.0
138.980194	1650968.0
150.980392	70104.070312
168.990707	37569.300781
180.304993	31029.789062
180.990906	34566.050781
205.604507	33358.328125
241.011703	2441585.0
256.745087	41884.410156
259.0224	3858681.0
260.026794	43553.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112921
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cori ester (alpha-anomer) - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112921
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112921
SCANS=254
55.259602	33281.160156
57.6684	31818.259766
72.890602	29901.669922
78.9589	28021680.0
96.969398	4243138.0
96.9804	45342.480469
97.350502	32234.070312
132.277405	32178.210938
138.980103	1628343.0
150.063004	32279.769531
150.980606	70680.898438
168.990097	40617.800781
201.070206	49909.191406
214.558304	34291.910156
218.270905	37082.640625
223.0009	34773.238281
241.011597	2400855.0
259.022308	3915374.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112922
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cori ester (alpha-anomer) - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112922
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112922
SCANS=255
54.481602	25808.279297
63.930698	26951.039062
78.959	25394490.0
96.969398	3562167.0
138.980103	1225661.0
138.989502	24570.740234
138.992706	37547.570312
150.980896	36664.871094
153.118195	31934.810547
201.070801	39053.339844
226.017899	33510.109375
241.011597	2211859.0
259.0224	3220391.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112924
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cori ester (alpha-anomer) - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112924
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112924
SCANS=256
58.804798	25052.269531
72.904503	27240.289062
78.766403	37721.261719
78.9589	23926830.0
79.152397	44780.589844
96.969398	3419088.0
109.339203	33094.761719
138.980194	1338528.0
150.979797	42764.75
173.484497	69360.9375
180.991302	52798.839844
201.289902	66039.632812
202.871902	68221.570312
209.822495	29016.279297
241.011703	2084800.0
259.0224	3174269.0
260.026001	40764.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112926
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cori ester (alpha-anomer) - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112926
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112926
SCANS=257
66.125801	10492.929688
69.379204	11459.339844
78.959099	1613091.0
96.707703	16744.109375
96.969498	6489075.0
97.126999	13726.969727
101.023697	12238.259766
113.024597	54586.390625
129.9189	13660.55957
131.035706	13532.209961
138.980194	1431367.0
143.035095	13483.129883
150.980392	78986.046875
155.515701	10698.580078
161.045395	35995.878906
168.990707	114919.203125
177.982605	13187.540039
180.990601	130620.898438
199.001495	79521.523438
201.071899	35373.808594
201.2901	56391.109375
202.872101	56461.800781
204.990707	37996.230469
223.001297	67434.171875
239.983704	32375.230469
241.011795	17469460.0
242.014893	153151.5
242.044296	40457.578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112928
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cori ester (alpha-anomer) - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112928
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112928
SCANS=258
78.959099	1799749.0
84.425499	34694.230469
96.969398	7828009.0
98.723801	42184.929688
106.702003	32780.398438
113.024597	82534.453125
138.980194	1599627.0
150.980698	84225.898438
161.043793	41959.28125
168.990707	113188.203125
180.990799	151279.203125
191.619904	38836.109375
199.001297	90829.28125
201.070999	58193.378906
201.291595	111443.898438
201.601898	34884.378906
202.870697	122088.296875
204.989807	36567.761719
223.001297	82758.6875
241.011795	22542270.0
242.015396	256291.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112930
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cori ester (alpha-anomer) - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112930
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112930
SCANS=259
78.953697	65066.691406
78.959099	1345186.0
83.921997	32634.570312
96.969498	6072438.0
99.800499	37320.898438
138.980194	1262664.0
139.704895	31957.050781
150.980896	38965.46875
161.045105	44209.550781
168.990707	99074.671875
180.990402	123072.796875
199.001999	70096.78125
201.070694	92688.65625
201.289795	176420.0
202.872406	186325.796875
223.002899	66749.117188
225.530899	38197.339844
236.351898	34411.539062
241.011902	17719410.0
242.015594	152108.0
242.044495	47760.878906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112931
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cori ester (alpha-anomer) - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112931
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112931
SCANS=260
75.221703	28151.199219
78.953697	48517.238281
78.959099	1178488.0
96.969398	5098209.0
113.024696	54362.660156
138.980194	1103923.0
150.980896	40896.101562
161.0448	39258.949219
168.990295	84050.828125
173.483994	48412.199219
180.990601	93803.78125
199.002594	46846.960938
201.070908	57995.699219
202.873596	32208.189453
203.059998	31232.240234
223.002396	51059.601562
241.011902	14839700.0
242.015305	165778.90625
262.803894	35599.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112932
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cori ester (alpha-anomer) - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112932
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112932
SCANS=261
68.949898	21309.230469
70.851997	17692.210938
71.205399	18360.509766
78.954002	50379.691406
78.959099	960832.0
90.265503	18895.910156
96.969498	4156729.0
101.813797	20107.730469
110.349701	17089.400391
113.024399	37161.609375
129.758102	18665.849609
138.980194	829643.3125
150.980499	51301.460938
159.175903	23727.390625
168.990997	69037.210938
173.502808	35202.851562
178.875595	21377.160156
180.990906	63226.46875
199.001495	42276.03125
201.070694	41353.96875
201.287598	95462.101562
202.8741	98768.382812
204.990402	35558.730469
223.002304	41457.949219
241.011703	11849460.0
242.015106	104681.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112934
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cori ester (alpha-anomer) - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112934
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112934
SCANS=262
78.959	3013735.0
78.964699	408516.40625
80.975601	49582.609375
89.644501	49265.121094
96.9617	364785.09375
96.969398	11512140.0
96.977203	1416231.0
96.981003	370030.59375
113.024696	130064.796875
138.980103	2742472.0
138.993393	214067.40625
143.075104	52057.328125
150.979797	218765.296875
168.990601	179882.40625
180.992401	87854.039062
199.001205	216494.09375
200.0047	210947.90625
202.101196	525.679993
204.992203	96877.179688
223.003906	97679.03125
241.011902	34852780.0
241.041702	1416480.0
241.055405	1064641.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112937
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cori ester (alpha-anomer) - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112937
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112937
SCANS=263
78.959	2493004.0
78.964699	327201.09375
81.232101	81995.539062
96.9617	294315.6875
96.969398	9458830.0
96.977303	1136892.0
96.981102	339536.5
138.980103	2196967.0
150.979797	159235.09375
168.990707	108726.601562
180.992096	79520.953125
191.825394	83825.0625
199.001694	235756.203125
200.005997	180452.703125
202.101395	635.02002
204.990707	93527.359375
241.011902	28737560.0
241.041794	1171851.0
241.055405	845431.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112939
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cori ester (alpha-anomer) - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112939
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112939
SCANS=264
70.572098	50204.398438
78.959	1460959.0
78.964699	212810.703125
96.9617	186872.09375
96.969299	5946038.0
96.977203	758994.125
96.981102	194512.0
113.024902	58630.46875
119.083199	47391.960938
138.979996	1331597.0
150.980392	63785.328125
168.991196	119616.101562
173.497894	89147.757812
191.020493	110710.101562
199.001297	105697.296875
202.101196	684.27002
223.002304	68522.390625
241.011902	18541230.0
241.041702	749114.3125
241.055298	551611.125
250.793793	46049.628906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112941
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cori ester (alpha-anomer) - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112941
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112941
SCANS=265
70.163498	37229.421875
75.6894	35068.359375
78.959	486843.3125
78.9645	66971.09375
85.932701	34077.871094
96.969398	1812694.0
96.977203	218664.90625
124.383202	36411.929688
138.980103	412485.90625
168.436493	45605.429688
173.4991	89242.476562
191.020203	64998.511719
200.406998	34397.949219
202.101196	598.700012
210.779404	36077.539062
221.231506	34671.308594
241.011902	5605734.0
241.055206	179312.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112942
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cori ester (alpha-anomer) - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112942
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112942
SCANS=266
58.821499	14015.139648
62.964401	24570.880859
78.953003	919840.8125
78.958702	25261400.0
78.9645	4199292.0
78.9674	908973.1875
79.553001	14387.429688
85.648201	14100.660156
91.675598	11966.980469
95.470901	13158.030273
96.961601	138945.40625
96.9692	4390398.0
96.977097	531502.3125
96.980797	154933.40625
113.024597	19655.589844
138.979904	1656542.0
138.993195	121022.601562
138.999207	59620.480469
150.979599	49205.308594
168.992401	28177.179688
180.991302	30390.230469
199.001205	31743.949219
204.991394	18902.730469
241.011597	1982910.0
241.041199	79140.65625
241.055405	70369.78125
259.022308	3742269.0
259.054993	137062.90625
259.069489	102629.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112945
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cori ester (alpha-anomer) - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112945
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112945
SCANS=267
55.305901	73334.5625
78.953102	1311436.0
78.958801	36185032.0
78.9646	5952462.0
78.967499	1340667.0
96.969398	6326599.0
96.977303	779273.0
122.069298	76456.132812
138.980103	2360074.0
138.9935	193524.0
202.101593	307.519989
205.4879	71219.703125
219.863602	66840.296875
241.011902	2980427.0
259.022614	5314638.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112948
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cori ester (alpha-anomer) - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112948
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112948
SCANS=268
51.409801	73069.476562
52.839901	66707.0625
61.413799	64623.269531
61.9501	92363.328125
62.895401	60812.578125
73.169701	60965.851562
78.953102	1054586.0
78.958801	28424200.0
78.9646	4730083.0
78.967499	1082865.0
96.969299	5221231.0
96.977203	640890.8125
97.402496	69917.59375
112.723503	66788.632812
138.980103	2097962.0
142.123795	85037.742188
168.990494	95654.601562
173.497604	213234.0
202.101395	354.140015
229.866898	69733.101562
241.011902	2844897.0
259.022491	5385694.0
259.069702	146777.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112950
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cori ester (alpha-anomer) - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112950
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112950
SCANS=269
78.953003	971797.125
78.958702	27803600.0
78.9645	4502793.0
78.9674	1070912.0
96.9692	4557642.0
96.977097	552166.0
96.980698	159335.5
101.382103	53511.5
116.988998	52016.660156
138.979904	1664685.0
150.981094	55825.421875
173.496902	135701.40625
201.323593	54448.050781
206.391907	57445.128906
226.730392	55206.28125
241.011597	2107725.0
259.0224	3415103.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112953
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cori ester (alpha-anomer) - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112953
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112953
SCANS=270
50.861599	40240.160156
51.146999	32929.480469
73.364098	44814.261719
78.953102	934033.8125
78.958801	25135850.0
78.9646	4186520.0
78.967499	933782.125
96.969299	4225570.0
96.977203	522907.3125
98.205101	40244.441406
104.116501	36173.539062
112.296501	43114.96875
129.8349	48426.789062
131.633896	40370.089844
138.979996	1482477.0
150.980896	40262.550781
173.495895	97021.34375
241.011902	1738790.0
259.022614	3734204.0
259.069214	96027.078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112956
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Val - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112956
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112956
SCANS=271
54.263	43280.550781
64.133301	54905.289062
68.0504	97101.539062
73.040497	3867328.0
77.551003	49952.578125
80.482498	48836.46875
80.922401	42434.980469
89.023697	45510.699219
100.0709	47607.851562
100.076599	668771.375
116.071503	14295230.0
127.087601	451483.6875
129.103302	13997560.0
136.574997	43743.828125
142.385696	45109.488281
154.947495	55935.589844
173.093002	13708760.0
201.070999	99977.890625
201.290298	110763.703125
202.871796	103365.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112958
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Val - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112958
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112958
SCANS=272
59.233501	81238.882812
68.050301	171957.796875
73.040497	4668136.0
77.484398	83760.257812
100.070801	76631.65625
100.076401	933332.8125
116.071503	18730070.0
127.087601	427716.6875
129.103302	17810920.0
154.258102	77035.867188
173.093002	16804410.0
201.072098	102469.0
201.287994	290161.40625
202.873398	325153.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112959
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Val - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112959
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112959
SCANS=273
68.050598	114936.898438
73.040497	4345076.0
100.0765	782694.375
102.651199	111911.203125
106.1614	118168.296875
116.071503	15848460.0
127.087601	342586.3125
129.103302	15521940.0
131.8237	122141.101562
173.093002	14018170.0
201.071396	233142.40625
201.290497	360465.40625
201.525208	114136.796875
202.871399	384738.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112961
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Val - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112961
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112961
SCANS=274
67.984398	89584.023438
68.0504	207544.90625
73.040497	3036468.0
73.066704	71253.390625
81.279198	74059.640625
88.501198	83940.132812
100.076599	467254.5
116.071503	11826680.0
127.087799	332044.40625
129.103302	11022990.0
173.093002	11426590.0
201.071198	226560.59375
201.289795	322932.1875
202.872299	317814.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112963
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Val - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112963
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112963
SCANS=275
56.557999	72385.5
68.050697	93116.523438
73.040497	2187008.0
84.873802	92690.171875
100.0765	350764.6875
103.021896	78965.203125
116.071503	8767781.0
127.087601	325057.3125
129.103302	7875055.0
154.947906	98774.546875
173.093002	7842183.0
201.071198	131714.40625
201.286804	231568.40625
202.875397	270618.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112964
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Val - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112964
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112964
SCANS=276
51.390202	6661.950195
59.144798	7003.910156
60.5452	6488.819824
67.511398	6317.419922
68.406303	6690.100098
73.040497	719109.3125
77.7314	7476.029785
100.0765	180868.296875
111.092598	15714.339844
115.726799	15834.919922
116.071503	14014990.0
116.418503	14971.759766
118.928902	7510.22998
127.087601	31491.669922
128.698898	13425.459961
129.103195	10874210.0
129.509995	12909.160156
153.212296	6955.379883
154.947006	19938.109375
155.082596	93661.132812
173.093002	3430541.0
174.095901	37390.378906
201.071701	8597.280273
201.285095	10913.820312
202.874802	9654.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112965
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Val - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112965
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112965
SCANS=277
58.436501	64645.28125
73.040398	1994130.0
74.590698	55454.851562
98.818398	50336.421875
100.076401	525421.125
103.005402	54103.25
116.071404	47345000.0
127.086197	56546.839844
129.103104	35027640.0
129.505997	58760.421875
154.946793	67849.726562
154.990799	54483.171875
155.082306	272619.1875
173.092499	188623.203125
173.501297	67552.101562
178.218399	66273.203125
201.071503	78440.953125
201.291901	134267.796875
202.320007	62096.488281
202.870193	113495.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112967
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Val - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112967
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112967
SCANS=278
61.015202	27158.429688
73.040497	781229.8125
73.045601	125459.0
93.916901	28601.279297
100.0765	128313.203125
107.401001	24577.189453
116.071503	3392233.0
116.081802	265189.6875
116.085999	118247.203125
127.087601	85964.890625
129.103195	3197433.0
129.115204	227198.203125
129.1203	111545.703125
140.629898	24746.910156
173.093094	4242839.0
173.111603	200763.40625
173.119095	143245.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112969
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Val - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112969
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112969
SCANS=279
54.612999	26649.759766
55.7691	24816.730469
59.859901	30479.009766
64.812103	25997.759766
72.284103	26404.490234
73.040497	784570.5
73.045601	118962.5
100.076599	116561.703125
116.071503	3413344.0
116.081802	296931.3125
116.086197	111185.296875
123.994904	27533.769531
127.087402	111883.5
129.103195	3526939.0
129.115204	248300.796875
129.1203	127912.5
140.641495	34871.511719
150.0242	33663.898438
173.093094	4550329.0
173.111603	244824.796875
173.119202	142075.40625
173.704498	34294.441406
197.178207	24844.789062
201.464996	25709.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112972
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Val - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112972
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112972
SCANS=280
60.462101	30639.369141
73.040497	841604.1875
73.0457	131304.296875
73.295303	29282.220703
100.076599	133283.703125
105.685799	30553.240234
116.071602	3462485.0
116.081802	290901.8125
116.086197	114061.5
127.0877	100269.296875
127.097504	31707.589844
129.103195	3635577.0
129.115295	262008.0
129.1203	108657.296875
173.093094	4855618.0
173.111694	237287.90625
173.119095	163737.90625
173.518295	131479.796875
202.101303	261.570007
205.082596	32130.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112973
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Val - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112973
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112973
SCANS=281
52.902901	28871.710938
52.905899	31240.939453
73.040497	717809.375
73.045601	101397.796875
80.924103	29878.589844
93.839897	32906.679688
100.0765	129238.101562
116.071602	3299698.0
116.081802	269767.1875
116.086098	112422.101562
127.087402	109841.898438
129.103195	3209533.0
129.115204	236352.296875
129.1203	109714.601562
147.907898	31447.839844
173.093094	4423978.0
173.111694	219558.296875
173.119095	134575.703125
173.496094	60666.5
198.054794	31341.320312
202.101303	291.880005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112974
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Val - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112974
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112974
SCANS=282
71.178703	25957.339844
73.040497	711952.125
73.0457	106197.5
97.507401	24309.669922
100.076599	130699.5
116.071503	3229418.0
116.081902	272553.09375
116.086098	98673.617188
127.087502	81741.320312
129.103195	3208456.0
129.115295	235800.59375
129.1203	103333.5
173.093094	4594862.0
173.111603	208323.5
173.119095	162527.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112975
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Val - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112975
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112975
SCANS=283
50.118999	22303.0
73.040398	329749.8125
73.045502	42605.820312
86.738998	28129.259766
100.0765	85741.90625
116.071503	8983967.0
116.081802	713812.625
116.086098	301050.3125
129.103195	6521700.0
129.115295	436160.90625
129.120193	234940.296875
155.082794	60186.628906
173.092804	70892.492188
178.843201	30066.519531
202.101501	392.26001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112976
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Val - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112976
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112976
SCANS=284
51.545898	27191.179688
73.040497	339734.3125
91.024902	28187.25
100.076599	87565.226562
102.653702	33359.5
103.859398	31445.660156
116.071503	8334060.0
116.081802	667734.625
116.086098	288000.6875
129.103195	6458362.0
129.115204	444209.09375
129.120193	227021.59375
155.082993	54474.160156
163.364395	29492.539062
173.093704	53311.308594
178.540894	32717.539062
202.101898	380.649994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112978
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Val - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112978
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112978
SCANS=285
57.573101	30937.160156
72.616096	30938.550781
73.040398	300792.40625
73.045502	40626.761719
90.982803	29718.080078
100.076797	60218.03125
116.071503	7989354.0
116.081802	627255.375
116.086197	261665.59375
129.103195	6025616.0
129.115204	390372.40625
129.120193	220677.40625
136.530396	29533.109375
137.033493	31591.589844
155.082596	37794.101562
173.093307	56411.371094
202.101593	385.209991
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112979
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Val - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112979
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112979
SCANS=286
73.040497	278246.8125
73.045502	39781.480469
100.076599	67165.53125
100.083603	21561.740234
116.071503	6938148.0
116.081902	564084.625
116.086197	239554.203125
118.443398	23169.369141
129.103195	5273258.0
129.115204	377186.1875
129.120193	179667.59375
155.083298	39346.300781
173.093704	48811.679688
188.063293	24638.949219
202.101593	394.779999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112980
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Val - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)[C@@H](C(=O)O)/N=C(\CN)/O
INCHI=InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=STKYPAFSDFAEPH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112980
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112980
SCANS=287
70.437798	25100.550781
73.040497	257747.203125
100.076897	61940.019531
111.547096	28333.480469
116.071503	5824252.0
116.081902	472929.59375
116.086098	190650.5
119.878899	24774.359375
129.103195	4342025.0
129.115204	282878.59375
129.120193	153171.09375
130.764206	29374.679688
173.093903	30697.050781
202.101196	393.140015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112981
PEPMASS=565.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UPD-alpha-D-Galactose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112981
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112981
SCANS=288
62.964199	166002.296875
63.3209	143577.5
67.1866	139042.5
74.484299	154243.90625
78.9589	28086520.0
93.207703	178098.296875
96.969398	12763650.0
111.020103	3276897.0
120.970001	339752.0
138.980301	1342723.0
150.980301	1475864.0
152.054596	199447.0
158.925507	7057131.0
173.503494	454169.3125
174.979706	495034.6875
176.935898	703984.1875
192.991592	574324.8125
201.070999	315509.0
201.289703	629953.5
202.871994	582957.5
204.989502	191437.09375
211.001495	2879989.0
223.003098	310397.1875
241.011505	1751914.0
272.957092	3548340.0
280.022797	1175812.0
305.019012	589937.8125
320.978485	1552653.0
323.028687	15963290.0
324.030914	526846.125
384.984497	990239.0
402.993286	177253.5
421.373901	228484.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112982
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UPD-alpha-D-Galactose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112982
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112982
SCANS=289
164.035507	32919.511719
192.990799	90563.6875
201.071701	38504.429688
201.289902	46726.769531
202.872192	49327.820312
211.001404	1983371.0
212.003998	35168.601562
223.003601	31575.650391
241.0121	292543.5
259.022888	50697.910156
272.957611	156232.90625
280.023285	895277.375
281.026093	36647.691406
305.018494	282249.09375
320.979187	698164.125
321.437012	74939.132812
321.984711	34868.269531
323.02951	52798340.0
324.032196	1811795.0
324.632507	74499.59375
384.985687	495860.1875
385.98999	30291.070312
402.996613	232561.09375
414.258606	37581.71875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112984
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UPD-alpha-D-Galactose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112984
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112984
SCANS=290
161.078293	75763.851562
167.034805	79085.929688
173.505798	188408.59375
192.991501	194304.59375
196.235703	86977.84375
201.070694	147778.40625
201.288498	390068.0
202.873703	352919.3125
211.001404	3395806.0
212.003006	98904.46875
226.961304	89381.257812
241.011902	481447.6875
259.021912	94683.40625
272.95639	220725.203125
280.022614	1762048.0
305.018585	412020.90625
320.978485	1487963.0
321.4328	227942.0
323.028595	113121600.0
324.031403	3647136.0
324.636108	316871.3125
384.984802	1689209.0
402.995392	891342.8125
414.320404	108459.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112985
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UPD-alpha-D-Galactose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112985
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112985
SCANS=291
154.320496	137959.40625
173.484497	521241.8125
201.072403	338450.90625
201.287506	747361.875
202.874893	813416.375
211.001495	3032135.0
241.012497	501185.09375
280.023102	1597330.0
305.018311	534223.3125
320.978912	1240347.0
323.029602	113615600.0
324.032288	4932533.0
324.636993	241947.40625
384.985992	3044298.0
402.996887	4986759.0
403.994507	185873.796875
467.070007	388752.59375
547.039429	630468.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112986
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UPD-alpha-D-Galactose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112986
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112986
SCANS=292
201.072296	195226.296875
201.2892	447742.59375
202.873199	462651.3125
211.001297	397490.8125
280.021515	256120.40625
320.979401	166066.40625
323.029602	14889190.0
324.032715	681609.8125
384.985413	301410.90625
402.997101	612818.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112988
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UPD-alpha-D-Galactose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112988
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112988
SCANS=293
201.070801	14828.759766
201.290207	43659.789062
202.872299	44866.929688
211.001205	64009.929688
241.013504	8275.469727
280.022614	30425.029297
320.978394	17813.130859
323.028595	2041261.0
324.031097	85346.976562
360.376312	9299.230469
384.984009	36933.980469
402.99469	29616.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112990
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UPD-alpha-D-Galactose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112990
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112990
SCANS=294
50.053101	14481.860352
52.878502	14610.820312
62.963902	66688.6875
63.0224	13603.740234
78.953102	314031.8125
78.958801	9350758.0
78.9646	1350433.0
78.9674	333725.59375
79.004204	20651.619141
96.969299	4057915.0
96.977097	439994.8125
96.980797	150976.90625
106.909203	15769.780273
111.019798	1205619.0
111.029404	105135.601562
120.969398	138866.09375
134.985306	14709.709961
136.964905	15957.169922
138.979996	503785.90625
146.270706	16179.429688
146.985596	30129.599609
150.979996	492103.3125
150.994995	29948.390625
158.925201	2657571.0
158.941193	152289.59375
158.948395	93451.65625
162.279495	17955.050781
162.980103	46357.589844
164.035004	59525.621094
173.4935	18739.369141
174.979996	191091.59375
176.935898	206629.203125
192.990601	211237.40625
204.989899	40037.328125
211.001404	654261.375
223.003693	34488.628906
241.011795	333603.59375
259.022614	32518.400391
272.957306	465782.5
280.02301	220442.90625
283.777405	15760.730469
305.018402	105230.296875
320.978485	132752.5
323.028687	1833354.0
324.032715	91958.53125
384.984406	113135.796875
402.993988	23191.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112993
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UPD-alpha-D-Galactose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112993
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112993
SCANS=295
62.964001	134536.40625
78.953102	686134.3125
78.958801	20315680.0
78.9646	2802516.0
78.9674	753390.125
96.969398	9112872.0
96.977203	967740.5
96.980797	367878.1875
111.019798	2397139.0
111.029297	203435.703125
120.969299	237955.40625
138.015305	45134.640625
138.979996	1080432.0
138.9935	56218.710938
150.980103	1141579.0
153.757095	53019.679688
154.008408	43979.410156
154.051407	47424.660156
154.821899	47324.179688
158.925293	6104902.0
158.941299	340336.59375
158.948593	205904.0
162.980698	110504.796875
164.035507	164078.796875
168.991699	82740.96875
173.520096	234761.203125
174.979996	466038.09375
176.935806	521800.09375
192.990799	431314.40625
200.871002	55253.359375
204.991394	117062.296875
211.001404	1757172.0
211.025406	73944.09375
222.999893	139958.40625
224.777206	62561.320312
240.050201	47599.789062
241.011902	939271.875
259.0224	130924.5
268.602203	47236.648438
272.957214	1614052.0
280.02301	586538.8125
305.018005	313539.59375
320.977997	393909.59375
323.028687	5785602.0
324.030487	188200.0
384.985107	455285.8125
402.993805	106761.398438
565.047485	412483.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112995
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UPD-alpha-D-Galactose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112995
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112995
SCANS=296
54.8353	57389.75
56.1451	54985.820312
62.9641	101254.296875
74.843803	56245.050781
78.953102	615256.875
78.958801	17287330.0
78.9646	2356217.0
78.9673	589452.375
91.732002	60005.101562
96.969299	7550791.0
96.977203	798135.875
96.980797	240463.703125
104.210403	64783.53125
111.019798	2137280.0
111.029297	189593.5
120.969498	260303.796875
138.979904	814615.125
150.979904	918231.0
158.925201	5582967.0
158.940796	295891.40625
158.948196	212076.703125
162.9814	95457.960938
163.103806	59433.070312
164.035599	163293.0
168.989899	62466.539062
174.980103	346114.6875
176.936005	384030.5
192.990494	347794.09375
211.001297	1360097.0
241.011795	794280.625
259.024414	75597.679688
272.957214	1215049.0
280.022614	472840.0
305.017303	275683.1875
320.978088	316708.0
323.028503	4342944.0
324.031708	189244.5
384.983887	257248.90625
565.047729	362471.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112997
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UPD-alpha-D-Galactose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112997
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112997
SCANS=297
51.8531	7626.759766
52.771801	8184.109863
62.964001	57845.261719
78.953102	265619.40625
78.958801	7812835.0
78.9646	1128705.0
78.9674	289866.1875
96.969398	3542601.0
96.977203	383294.1875
96.980797	133816.0
111.019897	932047.3125
111.029503	81421.742188
111.0336	28832.710938
112.024101	12593.120117
120.969498	100751.296875
122.903503	8227.570312
136.040695	12573.709961
136.9646	19287.429688
138.980103	366701.3125
138.993195	24347.009766
146.985397	23441.710938
148.965805	8486.280273
150.980103	380494.3125
150.995499	24452.189453
152.035507	7610.640137
158.925293	2205038.0
158.941406	128671.703125
158.948395	72309.578125
162.980103	35349.160156
164.035202	75856.132812
168.991104	25256.369141
173.517593	18029.900391
174.980103	167258.703125
176.935806	163007.09375
192.990601	175841.09375
204.287704	8529.0
204.990799	26854.140625
211.001495	589547.375
211.025299	21276.490234
212.005295	9937.759766
212.045593	7947.209961
223.001602	45365.019531
241.011993	313051.5
252.852798	8661.349609
254.949097	11942.160156
259.0224	31118.179688
260.957794	13278.660156
262.012604	21230.980469
272.957306	486841.0
280.02301	184343.90625
281.029297	13442.730469
290.9711	11765.5
292.834503	8624.849609
297.397308	8321.709961
305.018311	90711.523438
320.978607	128540.703125
323.028809	1681652.0
323.096802	41415.808594
324.031891	50827.960938
329.219513	8096.370117
384.984711	51026.109375
540.156128	9658.120117
542.480591	8155.149902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006112999
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UPD-alpha-D-Galactose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006112999
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006112999
SCANS=298
62.964001	44452.230469
71.624802	9130.30957
78.953102	227014.703125
78.958801	6590048.0
78.9646	966604.875
78.9674	245766.40625
96.1138	7818.140137
96.969398	2918697.0
96.977203	315143.3125
96.980797	113871.398438
111.019798	814108.3125
111.029404	73017.796875
112.023499	12355.330078
120.969498	93155.023438
126.585197	10112.610352
138.979996	321723.3125
138.992996	21049.869141
146.220505	12320.370117
146.240707	12192.830078
146.985596	23899.699219
147.569794	8064.060059
150.979996	328164.8125
150.994598	19691.189453
158.925201	1877150.0
158.941299	109739.898438
158.948395	62835.070312
162.979904	28154.419922
164.035202	53995.199219
168.992294	10759.540039
173.497894	8354.240234
174.980103	135535.703125
176.935806	133844.09375
192.990494	154647.0
204.992004	21736.789062
211.001404	527065.625
211.025696	20122.419922
223.001007	29433.210938
241.011902	260218.203125
242.014297	12146.589844
243.998199	8467.070312
254.945694	12069.25
259.024109	21792.480469
260.958099	12400.55957
262.012909	15421.019531
272.957306	428331.6875
273.960205	9200.240234
280.023102	162172.5
287.237396	8888.009766
290.96701	10942.570312
305.018311	74577.773438
320.97821	94502.21875
323.028687	1419279.0
324.032196	36694.460938
384.985504	84028.539062
402.995697	24833.029297
553.47522	10118.370117
565.047791	59387.691406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113001
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UPD-alpha-D-Galactose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113001
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113001
SCANS=299
158.925598	15925.0
164.035202	11084.929688
174.9814	7720.970215
176.936401	10502.589844
182.044296	4168.240234
192.990494	60883.351562
204.989807	5477.859863
211.001297	1054027.0
211.026093	38828.519531
211.036499	32534.890625
212.005493	11955.969727
223.001099	16163.929688
241.011902	161363.40625
259.0224	26045.259766
262.012695	20234.480469
271.888306	4829.830078
272.957214	179348.09375
280.022888	548011.125
280.076691	15682.459961
281.026398	11423.320312
290.968903	13150.549805
305.018402	234816.09375
320.97879	374082.0
321.02301	13508.379883
323.028412	25345400.0
323.097107	620093.6875
324.031891	778695.3125
384.985107	260204.5
402.995789	92535.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113004
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UPD-alpha-D-Galactose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113004
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113004
SCANS=300
155.0625	51637.398438
173.521896	100090.601562
192.993698	91845.757812
202.101395	467.579987
211.001404	1687984.0
241.011505	316022.59375
272.957397	118248.101562
280.022888	775353.1875
305.01889	228095.796875
320.978607	573762.625
323.028809	56078720.0
324.032013	2040512.0
339.808807	65613.65625
384.985199	1811037.0
385.989594	114251.398438
402.995605	2467765.0
404.002594	99875.976562
467.073303	195549.5
483.569397	66575.023438
528.111694	58392.871094
547.037598	325650.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113006
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UPD-alpha-D-Galactose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113006
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113006
SCANS=301
163.216003	6599.27002
166.826706	8081.600098
192.990799	41848.421875
202.101303	352.920013
206.212799	8671.610352
211.001297	715419.375
211.026093	28318.099609
212.005096	11859.44043
233.365204	8365.969727
241.011795	128901.601562
244.435699	8849.44043
259.023712	12624.910156
272.957214	46647.550781
280.022888	319320.09375
305.018188	101176.101562
320.978607	274301.90625
323.028595	19373820.0
324.032104	500458.0
384.985107	633757.375
385.987305	22513.970703
402.995605	651625.5
403.999115	18201.289062
430.843506	8938.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113007
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Aspartatic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113007
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113007
SCANS=302
59.0135	19084.800781
70.029503	16464.630859
71.013496	387425.1875
72.004898	4873.069824
72.008698	75051.203125
88.040001	2030859.0
93.899902	4714.100098
101.906097	4290.910156
114.011597	7205.790039
114.019402	106603.203125
115.003403	507137.59375
119.373596	4297.75
132.030106	748850.8125
157.510193	4785.959961
201.2901	12544.200195
202.872299	13602.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113010
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Aspartatic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113010
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113010
SCANS=303
52.933498	3631.01001
59.013599	24093.449219
68.945099	4274.430176
70.029404	16225.089844
71.013496	395583.8125
72.008797	78972.992188
86.024498	4406.649902
88.040001	2107506.0
88.049797	52214.058594
92.3339	4498.339844
102.041702	4281.299805
111.790802	4025.100098
114.019402	118071.5
115.003403	523190.0
132.030106	767593.8125
201.069901	7510.450195
201.287399	8992.360352
202.873199	11522.040039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113012
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Aspartatic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113012
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113012
SCANS=304
59.013599	24367.269531
61.9673	4573.540039
67.282997	4350.870117
70.029503	19132.740234
71.013496	356725.5
72.008797	66027.492188
83.8619	4697.430176
88.0401	2002733.0
114.011398	7273.330078
114.019402	103320.601562
115.003403	499928.8125
123.9851	4636.290039
132.030197	733205.8125
181.936996	4651.439941
187.797699	4613.160156
201.291397	15314.330078
202.871506	13797.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113014
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Aspartatic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113014
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113014
SCANS=305
50.1451	3812.929932
55.807301	4170.490234
59.013599	19234.220703
70.029404	21508.970703
71.013496	370574.59375
72.008797	68492.726562
79.2966	4803.819824
86.110901	4893.930176
87.813202	4490.459961
88.040001	2087308.0
91.737297	4639.140137
114.019302	102842.398438
115.003403	524284.8125
132.030106	771326.875
145.095703	4502.700195
179.630493	4369.439941
201.070999	7485.859863
201.291199	13556.089844
202.870605	14043.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113016
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Aspartatic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113016
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113016
SCANS=306
51.810299	4543.379883
56.329601	3369.810059
57.175098	3817.76001
59.013699	27734.380859
70.029602	16286.259766
71.013702	383779.90625
72.008904	68153.59375
87.812897	4874.97998
88.040199	1971460.0
88.268303	5621.200195
114.0196	104960.898438
115.003601	461512.6875
132.030304	743135.3125
133.568802	4876.069824
201.070099	4828.490234
201.289795	18109.009766
202.872696	18210.369141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113019
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Aspartatic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113019
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113019
SCANS=307
71.013802	26510.460938
72.008698	5346.939941
77.014603	5757.810059
87.814003	3868.159912
87.9925	4395.609863
88.040199	1811368.0
104.579597	3614.570068
114.0196	511944.8125
115.003601	1260364.0
160.603806	4173.850098
163.492996	3906.080078
196.591003	4299.100098
201.071304	4512.850098
201.291397	9729.759766
202.870193	9676.450195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113022
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Aspartatic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113022
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113022
SCANS=308
54.381802	5483.02002
58.407902	4218.890137
71.013496	28268.080078
72.009102	5635.669922
88.040001	1802706.0
90.069801	4413.459961
114.019402	507340.6875
115.003403	1300983.0
127.408096	5153.589844
144.783905	5142.839844
201.291199	6727.740234
202.870499	5623.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113024
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Aspartatic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113024
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113024
SCANS=309
57.266102	4612.299805
57.650002	5066.069824
69.562302	5122.52002
71.013603	22848.279297
72.008698	7347.259766
86.275398	4692.080078
88.0401	1617969.0
110.050499	4772.870117
114.019402	442127.40625
115.003403	1143725.0
151.711502	6066.209961
201.070496	9630.730469
201.289505	13481.389648
202.872894	13554.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113026
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Aspartatic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113026
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113026
SCANS=310
62.717701	3986.98999
64.393501	3831.169922
69.4916	4021.129883
70.355797	3876.209961
71.013603	16399.400391
72.008797	9642.009766
73.138702	5366.580078
77.561699	4151.879883
81.417	4083.290039
88.040001	1488408.0
102.419502	4842.02002
114.019402	405127.09375
115.003403	1050029.0
201.069901	7977.470215
201.287994	13377.139648
202.874496	15131.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113029
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Aspartatic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113029
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113029
SCANS=311
51.5578	3903.77002
71.013603	13382.240234
72.008904	5101.720215
83.793503	3954.860107
84.467201	4407.569824
88.0401	1224084.0
88.5317	4018.280029
92.663597	3737.870117
110.672897	3749.76001
113.017899	4176.600098
114.019402	345581.8125
115.003403	874407.625
120.754997	3786.800049
201.290894	13722.150391
202.871094	12409.05957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113033
PEPMASS=149.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arabinose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C=O)O)O)O)O
INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1
INCHIAUX=PYMYPHUHKUWMLA-WDCZJNDASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113033
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113033
SCANS=312
50.134899	3760.449951
55.018501	7427.490234
56.624001	3369.120117
56.997898	5327.160156
57.975399	123602.398438
58.005699	4222.379883
59.0135	894681.8125
59.017101	28694.779297
59.018799	23481.609375
59.9711	13002.320312
71.013496	153132.203125
85.029099	12924.769531
89.018501	4998.109863
89.024101	94831.53125
116.422203	3786.530029
119.769203	3571.850098
129.030396	3537.040039
148.906296	45212.390625
201.071594	8518.049805
201.289703	15629.19043
202.872604	15263.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113037
PEPMASS=149.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arabinose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C=O)O)O)O)O
INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1
INCHIAUX=PYMYPHUHKUWMLA-WDCZJNDASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113037
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113037
SCANS=313
53.721001	3464.419922
55.0187	6659.959961
55.277599	3596.72998
57.108398	4644.450195
57.975399	136750.5
58.005901	4061.580078
59.0135	946910.625
59.017101	30178.150391
59.9711	14167.389648
61.123199	3256.830078
66.126701	3917.120117
71.013496	169239.09375
72.7715	3568.330078
73.030098	3876.580078
85.028999	10768.709961
87.716904	3238.689941
89.024101	73373.367188
101.024498	4202.069824
113.0243	4187.339844
123.113602	3845.23999
148.906097	46205.199219
201.071304	8729.25
201.289093	12643.219727
202.873398	11296.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113040
PEPMASS=149.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arabinose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C=O)O)O)O)O
INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1
INCHIAUX=PYMYPHUHKUWMLA-WDCZJNDASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113040
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113040
SCANS=314
55.0187	8467.230469
57.975399	129449.101562
59.0135	932432.8125
59.018799	30389.039062
59.971001	12968.230469
70.590103	3195.26001
71.013496	175667.59375
83.013496	4573.930176
85.028999	16313.009766
89.018501	5717.100098
89.024101	84781.820312
127.451797	3801.370117
148.906097	39087.339844
168.206497	4068.800049
201.071793	5852.27002
201.289093	12259.480469
202.447006	3659.540039
202.873093	11512.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113043
PEPMASS=149.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arabinose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C=O)O)O)O)O
INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1
INCHIAUX=PYMYPHUHKUWMLA-WDCZJNDASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113043
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113043
SCANS=315
50.453499	3543.679932
55.018799	5681.970215
56.998001	3880.189941
57.034302	7327.089844
57.975399	114924.898438
59.0135	887859.6875
59.0172	28006.070312
59.0187	23940.609375
59.971199	10557.549805
62.353699	3449.800049
71.013496	152046.296875
84.362602	3638.939941
84.853401	3472.290039
85.029198	15078.129883
89.0242	88988.453125
113.023697	4221.930176
117.028397	3241.879883
141.292404	3410.290039
148.906296	40681.0
171.7966	4335.5
201.069794	9840.700195
201.290802	13202.120117
202.322693	3684.449951
202.871002	12807.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113046
PEPMASS=149.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arabinose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C=O)O)O)O)O
INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1
INCHIAUX=PYMYPHUHKUWMLA-WDCZJNDASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113046
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113046
SCANS=316
53.002899	3845.48999
55.018799	6872.180176
56.998001	4378.080078
57.034401	5269.819824
57.975399	112353.796875
59.0135	864559.3125
59.017101	29104.900391
59.971199	12510.269531
71.013496	153467.40625
71.191704	3223.399902
81.133301	3866.399902
85.029297	12107.290039
89.024101	71916.679688
101.526802	4017.699951
115.4049	3671.800049
117.562698	3695.030029
121.028801	4545.689941
121.5401	4611.169922
148.906296	34947.71875
173.485397	6496.470215
195.828003	3664.820068
201.070297	6885.560059
201.287598	16596.730469
202.874496	17284.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113050
PEPMASS=149.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arabinose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C=O)O)O)O)O
INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1
INCHIAUX=PYMYPHUHKUWMLA-WDCZJNDASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113050
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113050
SCANS=317
51.4771	3441.370117
59.0135	17896.150391
64.777496	2990.330078
71.013496	11899.129883
74.808098	3554.98999
78.910698	3908.939941
79.067596	3449.620117
89.024101	33410.660156
101.024101	11040.830078
113.0243	12081.80957
122.808296	3775.47998
125.716103	3694.610107
131.035004	44313.160156
201.071594	4901.890137
201.286896	6430.350098
202.876099	5759.350098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113054
PEPMASS=149.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arabinose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C=O)O)O)O)O
INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1
INCHIAUX=PYMYPHUHKUWMLA-WDCZJNDASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113054
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113054
SCANS=318
59.013599	12945.009766
67.407097	3193.189941
71.013702	21411.0
89.0243	33534.351562
101.023903	12182.980469
113.0243	14655.400391
131.035004	48473.449219
140.819107	3689.169922
201.071701	7076.700195
201.286407	10007.009766
202.876007	11754.719727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113057
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Tagatose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1
INCHIAUX=BJHIKXHVCXFQLS-PQLUHFTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113057
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113057
SCANS=319
55.0186	36617.410156
57.034302	22319.560547
59.0135	1736669.0
59.017101	56225.890625
71.013496	1116860.0
73.029198	16086.330078
81.382896	4059.629883
83.013603	14949.370117
84.0215	6419.689941
84.990402	7827.830078
85.029198	92567.507812
87.008598	5928.330078
89.024101	579247.375
92.026604	6625.540039
95.013397	35705.589844
97.0289	5402.290039
101.0177	4672.609863
101.024101	60774.238281
101.833	4441.299805
113.0242	134501.296875
158.899002	4260.720215
164.033401	7307.029785
178.170502	4420.689941
179.056793	11949.150391
201.290405	17167.150391
202.871399	17861.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113060
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Tagatose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1
INCHIAUX=BJHIKXHVCXFQLS-PQLUHFTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113060
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113060
SCANS=320
52.2299	4546.899902
55.0186	43061.609375
57.034302	23557.230469
58.005699	5291.700195
58.407799	4286.649902
59.0135	1824658.0
59.017101	63886.269531
59.0187	50785.601562
71.013496	1130096.0
73.029297	9998.269531
74.938202	4294.089844
79.522903	4334.830078
80.583603	5014.649902
83.013603	13708.200195
84.021202	6991.009766
84.990601	5900.640137
85.029099	104535.703125
87.008301	6558.560059
89.024101	601165.625
92.026703	8839.740234
95.013397	46382.921875
101.024101	64017.648438
113.0242	139313.59375
119.034698	7506.939941
179.057098	11850.080078
179.072098	7512.779785
201.287201	14161.219727
202.874496	14469.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113062
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Tagatose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1
INCHIAUX=BJHIKXHVCXFQLS-PQLUHFTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113062
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113062
SCANS=321
50.756802	4303.459961
55.0186	38900.019531
56.997898	6318.370117
57.034199	24370.109375
59.0135	1918504.0
59.017101	59913.160156
59.018799	62476.921875
62.658798	4471.629883
67.8806	4264.47998
70.210899	3884.669922
71.013496	1212171.0
71.020599	33247.261719
73.029198	11901.889648
83.013603	17716.580078
84.990898	5571.509766
85.024002	6564.649902
85.029099	104968.101562
87.008499	4942.410156
89.024101	624362.5
95.013298	43179.441406
97.029198	4659.120117
101.024002	62950.019531
113.0242	141717.796875
119.0355	4701.430176
124.004402	4161.959961
145.137497	3619.379883
164.0336	8652.599609
179.057495	9791.339844
201.070496	7266.839844
201.291199	8920.990234
202.871307	9616.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113065
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Tagatose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1
INCHIAUX=BJHIKXHVCXFQLS-PQLUHFTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113065
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113065
SCANS=322
50.297199	3778.909912
55.0186	36479.289062
56.998001	5498.160156
57.034199	24338.679688
58.888802	5391.100098
59.0135	1717518.0
59.017101	60166.75
71.013496	1069677.0
73.029198	14550.820312
83.013496	17826.890625
84.990402	5803.640137
85.029099	88487.953125
87.008904	5278.850098
89.024101	559668.125
95.013397	41201.890625
101.0177	4350.850098
101.024101	53887.679688
113.0242	118570.796875
119.034698	6418.240234
130.0233	4411.950195
147.251007	4464.839844
164.033997	6425.319824
179.057205	11288.790039
179.071793	6712.689941
201.070801	4518.359863
201.289597	16812.470703
202.873093	18886.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113068
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Tagatose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1
INCHIAUX=BJHIKXHVCXFQLS-PQLUHFTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113068
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113068
SCANS=323
55.0186	32359.300781
55.488499	4027.649902
57.034302	19617.470703
59.0135	1483165.0
59.018902	40267.800781
64.608101	4345.709961
71.013496	918050.625
73.029297	8059.660156
74.477402	3742.649902
83.013496	14109.099609
84.021301	5854.870117
84.990501	7732.890137
85.024002	4139.310059
85.029099	79845.34375
89.024101	458682.0
92.026398	5848.700195
93.034203	4887.839844
95.013397	35042.421875
99.735703	3778.030029
101.017799	4112.700195
101.024101	50012.941406
113.0242	102980.898438
114.210098	3668.189941
119.034599	6445.5
164.033798	5603.600098
179.057098	13367.799805
179.072006	7185.330078
201.071198	7422.279785
201.288895	8785.379883
202.873001	11964.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113071
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Tagatose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1
INCHIAUX=BJHIKXHVCXFQLS-PQLUHFTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113071
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113071
SCANS=324
54.689701	3577.0
56.740799	3535.5
59.013802	91009.890625
71.013802	65656.15625
75.711601	3490.169922
87.008698	33330.730469
89.0243	302416.40625
101.0243	88154.046875
113.024498	98142.476562
117.029297	4385.97998
119.034897	64817.191406
125.024399	16359.75
131.035095	53286.570312
143.035004	194060.09375
144.581802	3421.639893
149.045593	31017.810547
161.0457	154711.796875
201.070999	7635.390137
201.285904	12717.669922
202.876694	12215.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113074
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Tagatose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1
INCHIAUX=BJHIKXHVCXFQLS-PQLUHFTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113074
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113074
SCANS=325
59.013599	99989.75
64.060898	4243.779785
67.939499	4292.910156
71.013603	81882.257812
87.0084	36789.671875
89.0242	341318.0
101.016602	5144.009766
101.024101	101935.398438
113.0243	121397.703125
119.034798	69231.84375
125.0242	16581.109375
131.035004	55785.941406
142.198303	5319.660156
143.034805	206607.59375
149.0457	24319.490234
159.715302	4428.02002
161.045593	175660.296875
173.502502	8714.030273
188.226196	4689.640137
201.072006	8195.019531
201.290207	13228.330078
202.871597	11400.219727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113077
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Tagatose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1
INCHIAUX=BJHIKXHVCXFQLS-PQLUHFTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113077
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113077
SCANS=326
51.648998	4406.990234
52.9841	3815.620117
59.013802	95854.773438
71.013802	76671.53125
87.008698	39432.980469
89.024399	315989.1875
90.200203	4409.77002
96.598801	4433.589844
101.016701	5483.660156
101.0243	105490.5
113.024399	125455.898438
115.039803	6776.140137
119.034897	59222.261719
125.0243	17003.839844
131.035095	57900.808594
137.024796	4770.779785
143.034897	212982.5
149.045502	32883.121094
161.0457	172777.296875
201.070908	8246.879883
201.289505	19091.439453
202.872299	16866.109375
205.3694	4425.859863
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113081
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Tagatose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1
INCHIAUX=BJHIKXHVCXFQLS-PQLUHFTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113081
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113081
SCANS=327
54.121101	5482.120117
59.013599	99721.78125
63.7146	4427.620117
71.013603	72670.6875
87.008598	35911.621094
89.0242	322835.90625
101.017899	8554.25
101.0242	94270.34375
104.930397	5253.169922
113.0243	102048.796875
119.034798	58752.519531
125.024399	19935.199219
131.034897	42384.789062
143.034805	202408.0
149.045105	17672.380859
161.045593	169986.796875
175.660995	4978.859863
201.288193	20554.910156
202.873306	16102.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113083
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Tagatose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1
INCHIAUX=BJHIKXHVCXFQLS-PQLUHFTBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113083
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113083
SCANS=328
54.769501	4748.910156
59.0135	81152.15625
70.418602	4203.890137
71.010002	4362.569824
71.013496	59741.660156
87.008499	24320.070312
89.024101	251586.5
101.024101	76718.953125
113.0242	81399.34375
119.027802	4473.120117
119.034698	52657.179688
125.024399	14721.599609
131.034805	48595.089844
143.034805	168259.796875
149.045593	26245.210938
161.045593	137729.09375
196.701904	4857.669922
201.071198	7919.759766
201.2901	12487.410156
202.872498	8421.780273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113086
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Sodium 3-hydroxyisobutyrate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113086
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113086
SCANS=329
50.171101	27750.529297
55.0186	3880305.0
55.0233	99868.179688
57.034199	244593.5
60.2206	32236.210938
60.7616	26611.609375
73.029099	32238460.0
73.036499	801049.875
73.201897	52645.550781
86.674103	29437.830078
103.039703	5601049.0
179.698502	33472.460938
201.070297	44361.609375
201.288498	49504.820312
202.875	53387.351562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113087
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Sodium 3-hydroxyisobutyrate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113087
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113087
SCANS=330
50.171101	27750.529297
55.0186	3880305.0
55.0233	99868.179688
57.034199	244593.5
60.2206	32236.210938
60.7616	26611.609375
73.029099	32238460.0
73.036499	801049.875
73.201897	52645.550781
86.674103	29437.830078
103.039703	5601049.0
179.698502	33472.460938
201.070297	44361.609375
201.288498	49504.820312
202.875	53387.351562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113089
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Sodium 3-hydroxyisobutyrate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113089
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113089
SCANS=331
55.0187	4383241.0
57.034401	262559.1875
72.8582	48977.449219
73.029297	34309280.0
73.201302	48360.621094
74.171997	36381.941406
78.9049	34365.039062
81.658997	40537.78125
103.039902	5572431.0
111.603897	45009.070312
138.383499	34123.710938
201.072006	50329.0
201.291901	84204.59375
202.870193	71796.117188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113093
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Sodium 3-hydroxyisobutyrate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113093
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113093
SCANS=332
52.073101	33204.21875
55.0186	4178286.0
57.034199	239576.0
59.339901	39308.429688
70.632698	40077.140625
73.029099	32913040.0
73.952202	34538.050781
91.899696	42998.679688
103.039703	5578470.0
103.103798	37280.210938
174.052399	42105.941406
201.070602	64801.628906
201.289093	63606.640625
202.873398	78321.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113098
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Sodium 3-hydroxyisobutyrate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113098
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113098
SCANS=333
51.5518	38491.851562
55.0186	3116650.0
57.034302	220074.90625
73.029198	26171620.0
91.821701	36099.128906
97.551903	37421.738281
103.039803	4253295.0
118.064102	37500.640625
201.071304	54434.441406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113102
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Sodium 3-hydroxyisobutyrate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113102
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113102
SCANS=334
55.0186	2402739.0
57.034302	154287.296875
57.651299	26730.570312
73.029099	19127410.0
84.571098	25975.789062
103.039703	3116332.0
201.071106	46708.171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113106
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Sodium 3-hydroxyisobutyrate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113106
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113106
SCANS=335
57.034199	184648.59375
72.857399	23259.849609
73.029099	11391590.0
73.201401	25958.570312
84.661598	10023.679688
111.701599	11799.790039
129.791702	12849.099609
201.069901	24314.130859
201.289597	48522.621094
202.873001	40919.808594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113110
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Sodium 3-hydroxyisobutyrate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113110
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113110
SCANS=336
57.034401	312380.3125
63.4678	19971.679688
72.857002	36774.179688
73.029297	20771780.0
90.747398	23667.119141
92.388901	24310.130859
129.125504	26104.490234
143.792099	24137.349609
201.070099	51515.058594
201.287903	61272.289062
202.873596	59046.238281
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113112
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Sodium 3-hydroxyisobutyrate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113112
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113112
SCANS=337
53.944599	32663.449219
57.034199	356645.6875
59.394901	39302.960938
65.785896	32257.439453
73.029099	20660180.0
201.070694	57807.730469
201.289703	107833.796875
202.872696	103703.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113115
PEPMASS=498.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium taurochenodeoxycholate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
INCHI=InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
INCHIAUX=IYPNVUSIMGAJFC-HLEJRKHJSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113115
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113115
SCANS=338
51.746799	1242772.0
64.3414	1135929.0
79.9571	27395760.0
79.962997	3018987.0
80.964996	12747960.0
80.970703	1521585.0
95.206398	1390665.0
100.885101	1318740.0
106.980598	21533170.0
107.0345	1368549.0
115.880302	1280145.0
124.007202	27219050.0
172.032303	1168676.0
173.478104	1437526.0
173.494003	3182246.0
202.100998	331.839996
498.289886	88189824.0
499.292389	5111391.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113117
PEPMASS=498.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium taurochenodeoxycholate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
INCHI=InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
INCHIAUX=IYPNVUSIMGAJFC-HLEJRKHJSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113117
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113117
SCANS=339
79.9571	19877860.0
79.962799	3258906.0
80.964897	9913445.0
81.1847	1401527.0
103.098297	1408226.0
106.980598	18959650.0
124.007103	22521080.0
124.018097	2202352.0
132.847397	1524199.0
161.896194	1614796.0
173.522003	3607200.0
173.535904	1951384.0
196.601898	1624135.0
202.101303	281.269989
477.043488	1720329.0
498.290405	69633664.0
499.29361	5397582.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113120
PEPMASS=498.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium taurochenodeoxycholate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
INCHI=InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
INCHIAUX=IYPNVUSIMGAJFC-HLEJRKHJSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113120
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113120
SCANS=340
50.558601	1237423.0
65.967201	1348995.0
74.013802	1392600.0
76.8078	1178086.0
79.9571	24058760.0
79.962799	2941372.0
80.964897	10389060.0
80.970596	2837046.0
89.931198	1434958.0
92.7733	1133227.0
97.743202	1617525.0
104.7855	1319321.0
106.980598	17786640.0
110.375801	1458323.0
124.007202	25085380.0
170.068497	1328852.0
173.495499	5968320.0
202.101303	263.700012
416.997986	1384647.0
498.289307	76661888.0
499.290314	5318868.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113123
PEPMASS=498.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium taurochenodeoxycholate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
INCHI=InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
INCHIAUX=IYPNVUSIMGAJFC-HLEJRKHJSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113123
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113123
SCANS=341
68.3508	1520298.0
72.437798	1451875.0
79.9571	22709990.0
80.964897	10087910.0
92.189598	1654504.0
106.980598	15593660.0
124.007103	26599320.0
124.018204	2703051.0
155.047394	1647430.0
202.101807	270.570007
236.879303	1544992.0
355.261292	1714595.0
498.289795	77711776.0
499.292603	7748393.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113127
PEPMASS=498.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium taurochenodeoxycholate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
INCHI=InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-;/m1./s1
INCHIAUX=IYPNVUSIMGAJFC-HLEJRKHJSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113127
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113127
SCANS=342
52.935501	1144459.0
52.999199	1213336.0
79.9571	20197550.0
79.962799	2848651.0
80.964996	8304873.0
86.445	1181688.0
106.980598	18163850.0
124.007202	23220840.0
124.018097	1933076.0
173.522995	2299707.0
202.101807	278.589996
316.213104	1286720.0
498.290405	78243904.0
499.294006	4076813.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113130
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Arabitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(O)[C@H](O)[C@@H](O)[C@@H](O)CO
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1
INCHIAUX=HEBKCHPVOIAQTA-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113130
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113130
SCANS=343
55.0187	1256640.0
56.998001	50518.25
57.034401	250476.5
59.013599	6761293.0
66.500504	46025.378906
71.013603	7063989.0
73.029198	772764.8125
74.304604	48589.800781
74.912201	55952.890625
83.013496	477696.09375
85.029297	632422.0
89.0242	4994385.0
94.980003	50993.808594
97.029198	58199.191406
101.0242	3171507.0
101.134201	50868.890625
103.040199	82227.953125
107.0504	137119.59375
113.0242	224455.5
119.034798	346981.8125
127.101601	56985.820312
131.035202	198299.40625
133.050797	218042.40625
149.045303	104859.203125
151.061096	2096171.0
201.290405	108848.398438
202.872101	112756.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113134
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Arabitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(O)[C@H](O)[C@@H](O)[C@@H](O)CO
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1
INCHIAUX=HEBKCHPVOIAQTA-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113134
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113134
SCANS=344
55.0187	1348283.0
56.998299	63939.269531
57.0345	269578.0
59.013599	8246415.0
59.019001	214070.09375
69.034401	77347.601562
71.013603	8371035.0
71.1045	56869.210938
73.025398	73395.617188
73.029297	855243.6875
74.919899	55576.71875
78.278999	59715.140625
83.013603	563035.3125
85.029297	675673.8125
89.0242	5077661.0
90.511101	56667.640625
97.029198	86625.648438
101.0242	3801133.0
103.039803	64838.441406
107.050201	67670.703125
113.024399	265347.6875
119.034798	454093.59375
131.034698	240928.296875
133.050903	160411.09375
143.637207	62805.199219
149.0457	127841.5
151.061203	2316826.0
201.072205	73640.726562
201.291107	137658.09375
202.871994	148384.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113139
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Arabitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(O)[C@H](O)[C@@H](O)[C@@H](O)CO
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1
INCHIAUX=HEBKCHPVOIAQTA-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113139
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113139
SCANS=345
51.037601	64967.300781
53.190899	64193.789062
55.0186	1238698.0
57.034199	201200.796875
59.0135	6999862.0
71.013496	7213529.0
73.029099	655600.875
83.013603	478610.0
85.029099	625637.375
89.024002	5123460.0
100.200798	63769.660156
101.024002	3253126.0
103.0401	79790.328125
107.050003	136665.59375
113.024002	199523.703125
119.034698	419649.5
131.034607	266181.3125
133.050598	203970.5
151.061096	2239283.0
201.289001	120014.796875
202.873199	134999.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113143
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Arabitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(O)[C@H](O)[C@@H](O)[C@@H](O)CO
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1
INCHIAUX=HEBKCHPVOIAQTA-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113143
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113143
SCANS=346
55.0186	999867.875
56.997799	75856.023438
57.034199	193354.703125
59.0135	5295424.0
65.639	61699.050781
67.821602	63380.011719
71.013496	5906702.0
73.029198	678170.6875
83.013397	341828.5
85.029099	543951.8125
88.434898	85697.398438
89.024002	3940097.0
101.016899	156862.0
101.024002	2763151.0
107.050201	144269.0
113.024498	166886.90625
119.0345	405901.3125
131.034698	191391.90625
133.050293	111440.398438
149.046204	92535.40625
151.061096	1843251.0
201.071198	92150.726562
202.870499	89007.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113147
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Arabitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(O)[C@H](O)[C@@H](O)[C@@H](O)CO
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1
INCHIAUX=HEBKCHPVOIAQTA-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113147
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113147
SCANS=347
53.871101	61392.0
55.0186	627446.125
57.034401	100098.703125
59.0135	3585001.0
70.964104	53566.019531
71.013496	3583062.0
73.029198	449505.3125
83.013397	245727.0
85.029099	298185.90625
89.024101	2492431.0
97.7174	56563.691406
101.024101	1583375.0
107.049896	164580.5
113.023903	85621.726562
119.034698	192303.0
119.593002	61494.949219
131.034393	96946.070312
133.050598	148955.0
149.046402	82473.101562
151.061096	1095205.0
201.072006	86691.929688
201.289902	195031.59375
202.872604	198914.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113152
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Arabitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(O)[C@H](O)[C@@H](O)[C@@H](O)CO
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1
INCHIAUX=HEBKCHPVOIAQTA-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113152
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113152
SCANS=348
55.018501	35611.648438
59.0135	1955834.0
61.541901	18892.269531
63.337898	18081.779297
71.013496	2996397.0
73.029099	423664.1875
75.121399	19258.400391
83.013702	35740.859375
84.765999	15510.639648
85.029099	463453.6875
89.024002	5824690.0
91.039703	20502.300781
93.888901	18362.570312
97.029099	60530.359375
101.024002	6960308.0
103.039902	68256.328125
107.050003	106274.203125
111.704102	18562.650391
113.0242	1961600.0
115.040001	32879.378906
119.034698	1487944.0
123.118301	19891.050781
131.034805	3392115.0
133.0504	1781600.0
133.060303	19566.300781
133.062897	35505.128906
136.016495	34517.5
201.071106	25605.390625
201.289902	40262.039062
202.873199	39070.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113156
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Gulose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m1/s1
INCHIAUX=GZCGUPFRVQAUEE-JGWLITMVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113156
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113156
SCANS=349
58.926899	3194.659912
59.0135	67890.023438
68.078598	3957.159912
71.013603	33736.839844
87.0084	12393.120117
88.433098	3483.600098
89.024101	137429.796875
90.969299	4512.850098
101.024101	101735.398438
106.469398	4062.72998
109.094597	3903.879883
113.0242	52342.570312
119.034698	71708.210938
125.024101	8810.179688
131.034698	18609.060547
137.024597	5767.660156
143.023407	5193.859863
143.034805	76627.84375
149.045197	10931.089844
161.045502	57655.808594
164.034103	4269.439941
173.484604	4225.509766
183.429398	4034.030029
201.071198	6838.089844
202.874603	3899.899902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113160
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=beta-Lactose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
INCHIAUX=GUBGYTABKSRVRQ-DCSYEGIMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113160
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113160
SCANS=350
91.249199	3334.340088
101.024101	9397.69043
135.695496	5271.779785
161.045593	228433.90625
173.483597	6707.419922
179.056198	52954.738281
201.070297	10048.139648
201.290207	21912.119141
202.871597	18846.730469
236.994003	7331.509766
257.002502	10931.860352
341.200012	17874.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113163
PEPMASS=387.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=beta-Lactose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
INCHIAUX=GUBGYTABKSRVRQ-DCSYEGIMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113163
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113163
SCANS=351
55.019001	19599.160156
57.0345	18732.539062
59.009998	43802.878906
59.013599	1097096.0
59.017399	216686.0
59.019299	42185.929688
69.034401	64615.300781
69.038902	12637.570312
70.720497	7999.459961
71.008698	27211.779297
71.013603	823120.8125
71.0186	130580.601562
71.021103	32677.519531
73.029198	901606.875
73.034401	137176.09375
73.036903	33383.808594
74.099503	7772.890137
81.034302	50749.238281
83.013603	203549.09375
83.0196	24185.279297
85.029198	89908.023438
85.0355	11722.769531
87.0084	98491.9375
89.024101	502569.1875
89.031097	57407.101562
95.013603	60322.800781
97.029198	661631.625
97.037102	70714.617188
99.044899	25555.730469
101.024101	980579.125
101.032501	95855.523438
101.0364	39298.238281
113.0242	307759.90625
113.033897	24925.619141
115.039803	106168.601562
119.034798	98290.570312
125.0243	85712.320312
131.034805	86179.976562
133.050598	28663.019531
137.483505	8817.650391
138.980698	15088.990234
143.034805	274086.3125
143.048294	15579.799805
146.218796	13959.469727
147.723801	8013.509766
149.046204	16365.400391
161.045395	1412143.0
161.061905	76709.671875
161.069	46573.558594
162.049805	13494.450195
173.494598	9817.360352
179.056	487551.40625
179.075394	23376.259766
221.066605	43537.160156
275.338989	9058.790039
341.108795	10488.160156
369.107788	8623.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113167
PEPMASS=387.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=beta-Lactose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
INCHIAUX=GUBGYTABKSRVRQ-DCSYEGIMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113167
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113167
SCANS=352
50.192799	7431.149902
59.013599	256108.296875
59.017399	47027.621094
59.3899	8804.730469
69.0345	12501.019531
71.013603	187865.203125
71.0186	29469.849609
73.029198	215163.796875
73.034401	29304.130859
81.0345	15378.519531
83.013603	51915.800781
85.029099	26884.980469
87.008499	28378.910156
89.024101	126713.703125
95.013901	12295.150391
96.106499	8419.209961
97.029198	166343.296875
97.036797	16254.769531
101.024101	239226.09375
101.032402	23459.859375
104.9963	8923.980469
113.0242	93962.09375
115.039902	32131.919922
119.034798	29233.419922
125.0242	22666.169922
131.0354	18939.039062
135.284805	8845.759766
143.034897	63903.070312
146.240204	12599.080078
161.045395	397171.59375
161.061295	21216.199219
161.884995	8511.669922
179.056	141825.703125
202.101196	269.579987
221.067093	12722.769531
253.116592	9329.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113168
PEPMASS=387.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=beta-Lactose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
INCHIAUX=GUBGYTABKSRVRQ-DCSYEGIMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113168
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113168
SCANS=353
101.024101	71670.84375
113.024696	7033.120117
117.962997	6555.259766
119.034897	7083.009766
129.737305	6187.330078
131.916397	6349.72998
143.034805	27396.449219
143.045105	5644.310059
158.683701	7597.689941
161.045395	861667.125
161.061905	54975.390625
162.048599	8111.359863
179.056107	211163.203125
179.074905	9819.879883
202.102097	754.349976
202.111206	21625.519531
222.933395	13436.75
227.485397	9376.049805
263.077911	20715.380859
281.088715	21332.070312
297.1698	10347.669922
323.098297	23673.070312
338.767212	9183.160156
341.109406	1128977.0
342.112	15062.620117
368.956207	10560.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113170
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Galactitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
INCHIAUX=FBPFZTCFMRRESA-GUCUJZIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113170
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113170
SCANS=354
51.0238	12172.299805
55.0187	958661.875
55.023399	27146.990234
56.997898	8492.280273
57.034401	235581.796875
58.006001	19286.929688
59.013599	3588765.0
59.018902	102161.398438
67.0187	8218.370117
69.034302	85244.71875
71.013603	3076554.0
71.020599	79913.789062
73.029297	558340.625
73.0364	14100.5
75.7099	8534.19043
81.034302	9057.419922
83.013603	436279.5
84.0215	19876.970703
85.029198	548517.3125
87.044701	12936.80957
88.9133	7867.189941
89.0242	1967312.0
89.513603	7919.109863
91.040001	36955.878906
95.013603	24197.449219
97.029099	123939.796875
99.008797	16417.710938
100.746101	8776.509766
101.0242	3402242.0
101.036301	84604.703125
103.039803	24080.789062
106.669098	7920.419922
113.016296	13679.450195
113.0243	246938.796875
115.031898	7442.029785
115.039902	112213.601562
119.034798	645364.375
121.028702	10816.410156
121.050499	27642.439453
131.035004	148938.796875
134.192902	7976.919922
143.034805	12964.589844
145.050797	22982.75
149.035202	9502.280273
149.045395	101408.203125
161.045593	73846.890625
163.061203	607664.3125
179.056198	8809.830078
181.071594	3105006.0
201.071396	13608.400391
201.291702	25811.589844
202.869995	29787.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113174
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Galactitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
INCHIAUX=FBPFZTCFMRRESA-GUCUJZIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113174
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113174
SCANS=355
55.019001	1232195.0
57.034698	285995.6875
59.013901	5176844.0
69.034698	123721.101562
70.458099	45431.359375
71.013901	4229908.0
73.029602	889678.5
73.033699	74439.898438
83.014	603445.875
85.029602	785031.0
88.523903	47430.109375
89.024498	2947527.0
97.029602	181831.40625
101.024498	5060810.0
107.688797	47369.519531
113.024696	401239.0
115.0401	152856.09375
119.035202	1018343.0
131.0354	225053.703125
135.710495	42545.640625
149.045303	140818.203125
161.045197	135872.09375
163.061493	835018.125
163.075897	61291.691406
181.071793	4630528.0
201.071396	73749.742188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113178
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Galactitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
INCHIAUX=FBPFZTCFMRRESA-GUCUJZIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113178
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113178
SCANS=356
55.0187	1147787.0
57.034302	255193.796875
58.912498	58343.109375
59.013599	4452124.0
67.883598	64335.710938
69.034599	102391.0
71.013603	3932775.0
71.317001	59931.5
73.029297	704823.125
83.013603	598602.3125
85.029297	702994.3125
89.0242	2317180.0
97.029503	166850.90625
101.0242	3946378.0
102.186699	59216.820312
113.024399	331907.6875
115.039398	68756.546875
118.7248	58552.46875
119.034798	793611.5
131.035202	129379.203125
149.0457	85642.007812
163.061295	774549.375
181.071594	3870530.0
201.289993	186177.703125
202.871597	250986.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113183
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Galactitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
INCHIAUX=FBPFZTCFMRRESA-GUCUJZIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113183
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113183
SCANS=357
55.0187	302398.59375
57.034401	76624.476562
59.013599	1167891.0
69.034302	25724.849609
71.013603	939344.3125
73.029198	180605.5
83.009102	8458.049805
83.013603	132539.703125
85.024399	11246.179688
85.029297	178491.0
89.0242	580216.875
91.039803	8335.349609
95.013702	12737.530273
96.055298	8546.839844
97.028999	44315.859375
101.0242	1078472.0
113.024399	78239.40625
115.039597	35303.359375
119.034798	208757.90625
119.812103	8580.610352
121.0298	11939.330078
131.034805	37931.871094
149.045395	27516.789062
155.264496	8565.959961
161.045395	21684.720703
163.061096	197261.296875
173.501694	12828.030273
181.071594	993935.875
201.071198	18096.230469
201.290894	24577.050781
202.870102	27983.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113187
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Galactitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
INCHIAUX=FBPFZTCFMRRESA-GUCUJZIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113187
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113187
SCANS=358
55.154598	8741.69043
59.013599	68278.171875
71.013702	64141.101562
73.029297	43650.460938
83.013603	15096.629883
85.029297	22209.439453
86.319298	8918.709961
87.008797	9734.129883
89.0242	167580.40625
97.029503	16013.639648
101.0242	693855.875
113.024399	67641.09375
115.039803	30397.779297
119.034798	167215.90625
121.050697	13430.290039
131.034897	100625.296875
143.035004	18246.570312
145.927505	8857.660156
149.045197	66980.726562
161.045593	58051.898438
163.061203	558161.375
201.070801	17242.619141
201.287796	13042.69043
202.873398	10519.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113191
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Galactitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
INCHIAUX=FBPFZTCFMRRESA-GUCUJZIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113191
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113191
SCANS=359
53.2192	65656.5
55.018799	78240.226562
59.013599	614713.0
59.0173	117099.796875
71.013603	634905.0
71.018402	115375.5
73.029297	315236.6875
73.034203	101238.601562
83.013603	202611.40625
85.029701	120229.398438
89.0242	467844.8125
92.658897	56462.679688
95.013702	68972.1875
101.0242	3154753.0
101.0326	347263.3125
113.0243	334984.40625
115.040398	64479.0
119.0355	127861.398438
131.034607	350527.40625
143.035706	134558.40625
144.0905	69197.71875
149.045303	89814.1875
161.045502	176187.59375
163.061096	2733523.0
163.077606	189187.0
164.959793	62430.351562
198.774002	72111.84375
202.101593	432.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113195
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Galactitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
INCHIAUX=FBPFZTCFMRRESA-GUCUJZIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113195
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113195
SCANS=360
52.637199	7261.169922
55.0187	363503.6875
55.022099	89002.296875
55.023998	15545.459961
56.998199	7384.890137
57.034302	111896.203125
57.037899	31296.660156
59.010101	64530.179688
59.013599	1663089.0
59.017399	390855.90625
59.019402	61659.351562
67.042503	7718.189941
69.034401	42028.441406
71.008797	59459.851562
71.013603	1548820.0
71.0186	284646.40625
71.021103	63235.828125
73.029297	278385.09375
73.034401	48454.121094
83.013603	186366.296875
83.019798	24373.630859
85.029198	260864.0
85.035698	37080.019531
89.0242	459114.8125
89.031097	59680.859375
91.040298	16546.369141
95.013702	21601.720703
97.029297	51272.621094
99.009003	13976.389648
101.015701	48899.878906
101.0242	1571103.0
101.032501	184951.0
101.0364	46812.03125
103.040001	11212.740234
113.0243	132672.796875
115.040001	25594.289062
119.034798	132782.0
119.045197	8698.269531
121.051003	17539.980469
127.040497	10413.009766
131.034897	63992.828125
143.035202	9639.080078
145.0513	11307.639648
146.242599	9982.839844
149.045105	33151.109375
161.045197	23908.060547
163.061203	403671.1875
163.077499	26172.429688
173.501007	14710.240234
181.071793	2502181.0
181.091293	139690.5
181.099701	81790.539062
202.101593	261.329987
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113199
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Galactitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
INCHIAUX=FBPFZTCFMRRESA-GUCUJZIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113199
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113199
SCANS=361
55.0187	458493.1875
55.021999	100439.101562
57.034401	154976.59375
59.013599	2323597.0
59.017399	551253.625
59.019402	95222.03125
69.034698	71056.171875
71.013603	2382546.0
71.0186	448226.90625
73.029198	402205.8125
73.034103	60344.660156
81.018501	34624.269531
83.013603	336557.59375
83.019798	70243.453125
85.029198	359115.0
89.0242	795721.6875
89.030899	87912.679688
95.013901	42285.550781
97.029701	78309.226562
101.0242	2386888.0
101.032501	291032.0
107.685303	34106.371094
113.0242	192658.0
115.040298	46273.660156
119.034897	184254.5
131.034805	116231.203125
159.420395	32899.300781
163.061203	706708.125
181.071701	4093307.0
181.0914	229858.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113203
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Galactitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
INCHIAUX=FBPFZTCFMRRESA-GUCUJZIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113203
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113203
SCANS=362
50.412102	42003.019531
55.0187	423273.0
55.021999	98832.953125
57.034302	170078.5
57.037601	102374.796875
59.013599	1972097.0
59.017399	458898.8125
71.013603	1991871.0
71.0186	368230.09375
73.029297	328300.59375
83.013603	217690.09375
83.019997	72964.046875
85.029198	338578.1875
89.0242	620221.1875
89.030899	90115.421875
97.029701	74603.9375
101.0242	2170022.0
101.032501	261835.796875
113.0242	146868.0
116.085999	45375.769531
119.034897	139045.796875
131.035294	89128.757812
163.061203	562378.375
173.517395	122381.101562
181.071793	3408121.0
181.091293	184271.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113205
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Galactitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
INCHIAUX=FBPFZTCFMRRESA-GUCUJZIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113205
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113205
SCANS=363
55.017899	272072.59375
55.021198	113712.796875
57.033501	153745.0
57.036499	57004.789062
59.012798	1425861.0
59.016499	325857.1875
63.180099	62689.441406
71.012604	1628128.0
71.017502	272095.0
73.028099	219885.40625
83.012497	159893.40625
83.017998	80812.609375
85.028	221740.40625
89.022903	425130.09375
89.029503	118908.601562
101.022697	1715898.0
101.030998	211955.703125
113.023003	157182.296875
119.033401	108080.398438
131.033707	77511.679688
163.058594	468819.3125
163.4944	64806.511719
173.517502	134532.59375
181.069107	2876113.0
181.088196	153323.09375
202.075699	5712.890137
202.098801	292.850006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113207
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Galactitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
INCHIAUX=FBPFZTCFMRRESA-GUCUJZIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113207
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113207
SCANS=364
55.0187	111144.296875
57.0345	46863.238281
59.013599	662524.625
59.017399	155493.796875
65.881104	36073.589844
71.013603	602135.125
71.018501	115389.398438
73.029297	105308.398438
83.014	60064.378906
85.029602	67339.328125
89.0242	131805.5
101.0242	623439.375
101.032402	62914.988281
105.354401	30647.259766
113.024902	53727.25
119.035103	49404.898438
124.616501	37580.550781
146.371399	40262.359375
163.061203	166734.40625
181.071701	1036760.0
181.090897	65646.226562
202.101303	392.179993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113210
PEPMASS=209.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Saccharolactone - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@H]1([C@H](C(=O)O[C@@H]1[C@@H](C(=O)O)O)O)O
INCHI=InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4+/m1/s1
INCHIAUX=XECPAIJNBXCOBO-MMPJQOAZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113210
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113210
SCANS=365
50.7771	3422.830078
55.0186	7274.77002
56.5336	3419.879883
57.034199	25282.990234
59.0135	37487.871094
64.166801	3393.129883
68.995399	24897.320312
71.013496	51340.179688
72.992798	17297.279297
75.008499	10296.639648
85.029099	138341.203125
87.008301	7523.529785
89.023903	14715.200195
97.456596	3395.889893
104.995399	12744.849609
111.008698	5208.669922
112.985199	14794.620117
115.002403	4160.759766
127.6959	4030.560059
129.019302	9443.120117
133.014008	14761.709961
145.007904	7228.339844
147.030396	6589.080078
191.019608	33109.921875
195.847397	3932.02002
201.070999	5311.709961
201.289597	11228.30957
202.872894	11793.070312
209.029999	32732.310547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113213
PEPMASS=209.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Saccharolactone - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@H]1([C@H](C(=O)O[C@@H]1[C@@H](C(=O)O)O)O)O
INCHI=InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4+/m1/s1
INCHIAUX=XECPAIJNBXCOBO-MMPJQOAZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113213
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113213
SCANS=366
55.0186	52198.828125
55.021999	18184.029297
55.034698	8235.230469
57.034302	199951.203125
57.037899	46084.828125
59.013599	226486.203125
59.017399	54362.0
61.0103	8352.629883
68.998299	16082.519531
71.013603	377600.8125
71.0186	70103.46875
72.992798	96234.789062
72.997902	21693.119141
73.0298	15523.69043
75.008499	71275.226562
75.013603	21709.169922
78.752296	8111.879883
83.014099	17301.859375
84.021004	8479.5
85.029198	922025.625
85.035599	134285.09375
85.038696	33197.558594
86.871399	8137.490234
87.009003	22188.130859
89.024101	49894.449219
93.858498	7775.899902
97.087402	7497.709961
99.009201	9454.929688
101.024696	15037.919922
103.004097	11647.150391
111.008499	57015.230469
115.003502	30801.960938
115.012001	10887.980469
123.151703	7288.990234
129.019104	92355.007812
133.014099	96671.421875
140.204697	7659.890137
146.236893	13400.429688
147.029694	51641.078125
173.009293	33897.460938
173.520798	8376.990234
191.019501	309595.5
209.030304	326705.8125
209.064804	49582.351562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113216
PEPMASS=220.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-acetyl-beta-D-galactosamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113216
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113216
SCANS=367
51.173698	3535.110107
54.7677	3307.919922
54.960899	3437.100098
55.0186	8972.419922
58.029598	23881.779297
59.013599	365305.3125
71.013603	23894.179688
86.897697	3549.379883
89.0243	32542.619141
92.995399	7125.509766
100.040199	84615.351562
101.024399	25587.380859
113.001503	5106.399902
116.7491	3324.530029
119.034302	8839.379883
130.965103	8645.919922
176.740402	3375.790039
201.288803	6749.779785
202.873001	6070.080078
211.857407	3721.97998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113219
PEPMASS=220.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-acetyl-beta-D-galactosamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113219
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113219
SCANS=368
55.0187	6685.029785
58.029499	23492.089844
59.0135	459399.8125
59.018902	14459.240234
61.052502	3449.429932
71.013496	28996.449219
82.029404	3963.070068
83.013702	7746.149902
86.974899	7209.430176
89.024002	42663.21875
92.9953	7760.319824
100.033302	6262.870117
100.040001	109760.203125
101.024002	44927.929688
103.316704	3339.27002
119.035004	14654.349609
130.964706	16526.169922
134.945908	3284.679932
174.954407	6318.330078
201.292297	11326.360352
202.869598	6402.790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113222
PEPMASS=220.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-acetyl-beta-D-galactosamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113222
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113222
SCANS=369
51.8237	4556.649902
52.5798	3447.850098
53.055	3139.51001
55.0187	5696.430176
58.029499	25479.669922
58.344799	3029.790039
59.0135	445282.09375
59.472198	3277.550049
60.125099	3056.909912
61.605701	3304.689941
68.407501	3595.800049
71.013496	25589.359375
75.3396	3463.350098
83.013802	4457.950195
89.019302	3873.959961
89.024002	40804.140625
92.995499	5841.350098
94.5923	3675.209961
100.033096	5745.589844
100.040001	100827.601562
101.024002	34013.429688
119.034698	12207.669922
130.964493	13840.929688
148.7164	4083.620117
174.954895	4912.410156
201.070496	6157.680176
201.290207	12950.370117
202.872299	12229.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113224
PEPMASS=220.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-acetyl-beta-D-galactosamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113224
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113224
SCANS=370
50.124199	3911.969971
52.706501	3461.850098
55.019001	7248.540039
58.029499	23390.580078
59.0135	404289.90625
71.013397	27376.810547
86.9748	6113.899902
88.371498	3781.429932
89.023903	31552.830078
92.995598	6999.850098
100.040001	92587.0
101.024002	35763.109375
112.545097	3547.620117
119.034599	10746.200195
121.1446	3438.050049
122.313004	3560.159912
130.964706	19746.699219
174.954803	9045.820312
201.071701	6551.109863
201.289902	13067.25
202.871506	11954.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113227
PEPMASS=220.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-acetyl-beta-D-galactosamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113227
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113227
SCANS=371
55.018799	6729.399902
58.029701	26837.570312
59.013699	430061.8125
71.013603	23276.949219
74.8423	3597.689941
76.039398	3519.01001
82.029503	5135.890137
83.014099	4720.02002
86.9748	9204.889648
89.0243	35223.648438
92.995903	5336.339844
100.040199	91444.84375
101.0243	33705.691406
107.5541	3653.560059
113.002602	3640.139893
119.034798	8549.910156
130.964798	15786.950195
139.149307	4078.679932
174.955093	6487.549805
201.070602	8015.890137
201.289093	10262.639648
202.873093	10306.019531
223.825104	3875.840088
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113232
PEPMASS=220.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-acetyl-beta-D-galactosamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113232
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113232
SCANS=372
55.018902	21447.140625
55.0215	8071.319824
58.029598	49927.480469
58.033199	17126.330078
59.009998	45291.429688
59.013599	1133119.0
59.017399	215819.09375
59.019299	45349.140625
62.136501	7784.02002
71.013603	117961.296875
71.018402	17412.390625
75.127602	8377.55957
80.730003	8380.349609
82.029602	28689.869141
83.013702	15348.599609
84.841301	7552.509766
89.0242	52372.21875
91.135597	7826.720215
100.040199	321603.6875
100.048401	32687.849609
101.0242	140489.296875
119.034698	24896.410156
141.395401	7317.189941
158.287796	7710.97998
202.101303	236.020004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113236
PEPMASS=220.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-acetyl-beta-D-galactosamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113236
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113236
SCANS=373
55.0187	43903.210938
55.021999	7886.120117
55.174599	5558.47998
56.998199	12631.519531
57.000999	5526.620117
58.0061	6065.890137
58.029598	88078.726562
58.033199	16560.169922
59.009998	90428.960938
59.013599	2325034.0
59.017399	453130.3125
59.019199	90134.0625
59.454899	5280.649902
71.013603	277067.40625
71.018501	41473.5
73.029701	9542.290039
82.029602	39605.609375
83.013603	37608.839844
83.019798	11757.240234
86.701897	4846.740234
89.024101	127494.398438
89.031097	15933.910156
94.221298	5467.689941
100.0401	649559.875
100.048302	66153.382812
100.052002	20273.460938
101.024101	276906.3125
101.032501	26959.220703
117.006203	5198.120117
119.034798	53225.339844
123.4487	6135.410156
142.0513	5913.899902
143.265305	5303.379883
173.499695	10904.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113240
PEPMASS=220.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-acetyl-beta-D-galactosamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113240
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113240
SCANS=374
55.0187	55893.691406
56.998199	11050.469727
57.034302	8813.969727
58.029598	112871.5
58.033199	19594.949219
58.072498	7744.089844
58.6348	7681.370117
59.009998	101728.296875
59.013599	2829058.0
59.017399	539719.625
59.019299	118540.296875
71.013603	323063.40625
71.0186	46631.320312
73.029503	12742.209961
82.029602	50958.851562
83.013702	43699.039062
89.0242	159673.5
100.040199	841258.6875
100.048401	81742.28125
100.052002	29179.470703
101.0242	352873.6875
101.032501	32061.189453
102.562302	9393.259766
119.034897	61581.769531
119.245903	8004.370117
128.254196	8252.969727
142.051193	10912.599609
173.445801	8159.459961
173.517807	14198.280273
224.980606	9103.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113244
PEPMASS=220.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-acetyl-beta-D-galactosamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113244
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113244
SCANS=375
52.893002	8493.620117
55.0187	45192.730469
56.9981	11185.509766
58.029598	86360.992188
58.033199	16690.349609
59.009998	79941.296875
59.013599	2205243.0
59.017399	427629.8125
59.019299	84918.796875
68.884499	7641.990234
71.013603	245366.40625
71.0186	37281.960938
72.0457	8433.19043
73.029503	12574.900391
82.029503	40924.089844
83.013702	30312.560547
89.024101	123248.0
100.040199	624602.125
100.048401	57464.839844
101.024101	230460.203125
101.032501	24047.480469
119.034798	45803.910156
136.112106	8766.860352
140.703094	8068.790039
202.101501	238.679993
207.834106	7975.77002
221.8638	9111.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113249
PEPMASS=220.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-acetyl-beta-D-galactosamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
INCHIAUX=MBLBDJOUHNCFQT-OSMVPFSASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113249
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113249
SCANS=376
55.018902	19189.460938
55.0215	7935.160156
58.029598	43599.898438
59.009998	33049.910156
59.013599	962502.875
59.017399	184034.296875
59.019199	36976.0
71.013702	95747.679688
82.030296	14554.049805
83.014	13630.259766
88.497902	8226.280273
89.024101	49599.070312
100.040199	267610.3125
100.048599	24592.199219
101.0242	104855.898438
103.223099	7333.910156
119.035797	18461.640625
173.497803	17215.589844
202.1017	235.880005
224.856003	8150.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113253
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-arabitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(O)[C@@H](O)[C@@H](O)[C@H](O)CO
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1
INCHIAUX=HEBKCHPVOIAQTA-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113253
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113253
SCANS=377
55.018799	1236346.0
57.0345	258739.0
59.013699	7115596.0
65.930099	48636.429688
69.034401	80184.429688
71.013802	7098297.0
73.029503	741430.1875
83.013802	472122.0
85.029503	646455.875
89.024399	5107789.0
91.0401	61679.359375
101.024399	3425584.0
107.050003	148048.59375
112.451599	45848.53125
113.024399	260069.703125
119.035103	428139.40625
131.035004	213215.90625
133.051102	192746.5
133.874405	46295.871094
149.045898	123580.5
151.061203	2254084.0
201.287506	124000.796875
202.8741	130257.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113257
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-arabitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(O)[C@@H](O)[C@@H](O)[C@H](O)CO
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1
INCHIAUX=HEBKCHPVOIAQTA-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113257
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113257
SCANS=378
50.833599	76296.859375
55.018902	1223741.0
57.0345	204970.796875
58.006001	72430.070312
59.013802	6830920.0
59.085701	59348.660156
59.2332	47874.25
59.329399	53206.449219
69.034599	91652.46875
71.013802	6599805.0
73.029503	666550.375
83.013802	465976.40625
85.029503	591654.3125
89.024399	4383946.0
101.024399	2893084.0
107.050301	79116.09375
113.024498	226854.796875
116.374199	62803.820312
119.034897	464826.09375
129.491898	55197.140625
131.034607	199966.0
133.050903	149545.296875
151.061295	2350333.0
201.071304	98925.632812
201.287506	186416.796875
202.874405	147930.203125
205.616394	65609.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113261
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-arabitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(O)[C@@H](O)[C@@H](O)[C@H](O)CO
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1
INCHIAUX=HEBKCHPVOIAQTA-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113261
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113261
SCANS=379
55.018902	1077457.0
57.034599	257050.0
59.013802	6251267.0
69.430603	58310.828125
70.852501	61468.660156
71.013802	6605381.0
73.029503	664057.625
83.013802	455453.09375
85.029404	581868.625
89.024399	4446323.0
98.5606	58186.320312
101.024399	3030916.0
103.040398	72601.6875
107.050003	76053.867188
113.024597	251418.5
115.446701	57466.480469
119.035004	336044.59375
119.702202	53214.46875
131.035004	234418.296875
133.050705	169300.296875
139.073196	53643.25
149.046295	141530.90625
151.061295	2021949.0
152.062805	56849.691406
201.291901	114463.703125
202.871094	103145.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113264
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-arabitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(O)[C@@H](O)[C@@H](O)[C@H](O)CO
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1
INCHIAUX=HEBKCHPVOIAQTA-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113264
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113264
SCANS=380
55.0186	748505.625
57.034401	104253.5
59.0135	4058470.0
60.920101	65293.949219
69.765999	73797.757812
71.013496	4430877.0
73.029099	364416.8125
79.251503	63356.339844
83.013397	269911.5
85.029099	247968.40625
89.024002	2752028.0
96.837997	48433.800781
101.024002	1833377.0
107.050003	117198.296875
113.0242	141775.296875
119.034599	290609.40625
131.034897	170476.203125
133.050995	72332.703125
149.045395	61931.75
151.061005	1335405.0
201.289597	126301.5
201.540604	51092.769531
202.871597	180142.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113266
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-arabitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(O)[C@@H](O)[C@@H](O)[C@H](O)CO
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1
INCHIAUX=HEBKCHPVOIAQTA-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113266
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113266
SCANS=381
55.0186	557221.125
57.0345	105829.703125
59.0135	2919975.0
60.098801	48514.539062
67.144501	46841.609375
69.033997	47965.28125
71.013496	2800922.0
71.570801	43234.171875
73.029099	316791.3125
83.013496	220359.0
85.029099	200689.203125
89.024101	1974415.0
97.762497	51849.75
100.385803	48917.921875
101.024101	1443911.0
107.050102	99661.859375
113.024597	83838.203125
119.0345	168607.59375
123.6455	45516.828125
131.035202	80018.296875
151.061005	918688.8125
173.503799	52064.128906
185.962708	49340.171875
201.070801	57257.378906
201.288803	88883.382812
202.873093	88141.132812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113269
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-arabitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(O)[C@@H](O)[C@@H](O)[C@H](O)CO
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1
INCHIAUX=HEBKCHPVOIAQTA-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113269
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113269
SCANS=382
52.377998	4229.560059
53.2757	4869.97998
55.0186	15225.660156
59.0135	847641.8125
59.016998	29426.169922
61.029202	7703.410156
69.034401	6028.109863
71.013496	1304149.0
72.098503	4199.47998
73.029198	169491.296875
83.013298	18759.390625
85.029099	201795.0
86.185997	4665.580078
89.024101	2536399.0
89.256203	6526.870117
97.029099	31781.570312
100.744797	9738.639648
101.024101	3100211.0
101.304703	7793.879883
103.039703	33429.058594
107.050102	64671.328125
113.0242	848988.125
115.039703	15445.679688
119.034698	657310.375
131.034805	1366566.0
133.050507	783279.3125
133.060593	12791.969727
136.016296	24530.130859
170.190796	4524.720215
201.289001	14950.259766
202.873505	15618.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113273
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-arabitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(O)[C@@H](O)[C@@H](O)[C@H](O)CO
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1
INCHIAUX=HEBKCHPVOIAQTA-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113273
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113273
SCANS=383
53.630299	19812.349609
54.192501	19714.710938
59.0135	1693050.0
61.609798	24732.900391
65.331299	23345.859375
65.612297	23269.259766
71.013496	2503994.0
73.029198	324655.09375
74.348198	23626.230469
77.752502	23606.910156
83.0131	25407.349609
85.029198	366795.1875
89.024101	4888001.0
97.0289	51219.78125
101.024101	6004469.0
101.826401	24874.589844
103.039902	63641.96875
107.049797	70971.65625
113.0242	1665313.0
115.040298	41874.730469
119.034698	1317243.0
121.224602	21315.099609
131.034897	3015203.0
133.050598	1590071.0
133.060898	26205.130859
201.286606	52076.53125
202.876495	66283.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113279
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-arabitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(O)[C@@H](O)[C@@H](O)[C@H](O)CO
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1
INCHIAUX=HEBKCHPVOIAQTA-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113279
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113279
SCANS=384
51.789101	7030.959961
55.018902	18809.189453
57.0345	8859.740234
59.013599	492190.5
59.017399	119016.203125
59.019402	17233.439453
61.824402	8007.490234
71.013603	612671.875
71.018501	114153.296875
71.021103	24249.160156
73.029198	100590.0
73.034203	19026.150391
74.603996	7765.169922
75.986603	8457.200195
83.013496	47965.671875
83.019402	10403.219727
85.029198	126017.601562
85.0355	25090.769531
89.024101	253000.296875
89.031097	32150.019531
94.307602	8942.169922
94.968002	8754.009766
101.024101	1100355.0
101.032501	131122.5
101.0364	39824.359375
103.0401	13908.75
113.0242	411414.8125
113.034103	44990.660156
119.035004	31222.380859
119.043297	9811.179688
126.302299	8843.019531
131.034805	289272.3125
131.046707	23254.849609
133.0504	217926.90625
171.035294	8225.769531
173.498398	20057.109375
179.955307	8077.950195
194.350494	9108.519531
203.821198	8390.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113283
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-arabitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(O)[C@@H](O)[C@@H](O)[C@H](O)CO
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1
INCHIAUX=HEBKCHPVOIAQTA-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113283
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113283
SCANS=385
59.013599	143791.90625
59.0173	34244.710938
62.055801	7240.899902
71.013496	169189.796875
71.018501	33498.5
73.029099	33238.429688
80.329498	7954.279785
83.013901	16838.960938
85.029198	33519.910156
89.024101	82899.046875
89.030701	11432.129883
90.249802	7178.609863
97.229897	8498.870117
101.024101	291000.40625
101.032501	36477.789062
105.017303	12080.200195
113.0242	115312.796875
131.034698	84515.976562
133.050201	56473.710938
133.291107	8163.379883
149.862396	8705.0
175.952606	8525.139648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113286
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C/C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113286
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113286
SCANS=386
55.585701	29076.189453
70.205399	24587.630859
71.008797	137696.5
71.013603	3923564.0
71.0186	566895.375
71.021004	145004.0
74.867996	23158.830078
84.203903	20441.210938
174.507797	23685.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113290
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C/C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113290
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113290
SCANS=387
71.008797	128307.0
71.013603	4010517.0
71.0186	571820.8125
71.021004	161554.796875
124.945198	27154.019531
151.170197	27600.949219
202.102005	349.779999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113293
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C/C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113293
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113293
SCANS=388
65.634399	27351.580078
71.008797	138139.59375
71.013603	4167956.0
71.0186	584887.875
71.021004	148642.296875
89.260803	22910.859375
93.733398	23734.990234
103.325302	26427.330078
148.647705	23099.320312
159.447296	26518.449219
173.517395	58412.839844
193.101898	26374.929688
196.682999	26221.560547
205.948395	25487.050781
206.149094	27354.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113296
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C/C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113296
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113296
SCANS=389
58.384899	24246.210938
61.455299	23903.199219
62.247002	24791.339844
71.008797	121835.0
71.013603	3455638.0
71.0186	481188.5
71.021004	137874.796875
83.276802	25966.900391
89.661102	29970.849609
94.182999	26174.740234
95.379402	23604.630859
98.253799	29209.960938
145.431702	30756.220703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113298
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C/C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113298
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113298
SCANS=390
51.340599	22961.550781
59.2775	21143.060547
71.008598	74490.1875
71.013603	2417823.0
71.0186	341325.6875
71.021004	87900.382812
85.104301	22643.070312
111.502998	20010.919922
144.581894	25067.380859
206.811707	23024.880859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113300
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C/C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113300
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113300
SCANS=391
51.737598	25758.259766
56.873798	21391.980469
71.008598	74949.453125
71.013603	2281734.0
71.0186	321559.59375
71.020897	83290.359375
76.266403	22532.310547
82.730499	21886.570312
95.522797	25118.460938
96.658997	24001.740234
115.003502	436522.1875
126.249298	23657.939453
151.921799	29269.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113303
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C/C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113303
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113303
SCANS=392
52.925701	28778.330078
59.5373	27213.539062
61.9842	25377.919922
71.008698	83210.226562
71.013603	2390568.0
71.0186	340357.8125
71.020897	91575.226562
71.57	29657.359375
74.643402	27426.289062
79.251404	27629.779297
97.931099	29109.919922
115.003502	473997.40625
115.013397	40303.640625
150.362595	28411.650391
182.6008	26115.0
199.910599	25581.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113306
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C/C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113306
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113306
SCANS=393
61.0457	23135.0
71.008904	88057.398438
71.013603	2226832.0
71.0186	320087.8125
71.020897	81766.023438
72.091103	24935.25
79.314201	23500.210938
80.396301	24551.050781
93.079803	26246.650391
97.931503	40488.550781
107.225502	23008.759766
115.003502	450421.6875
148.475494	26572.970703
148.526199	31122.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113309
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C/C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113309
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113309
SCANS=394
54.9562	22582.689453
56.1045	26071.599609
63.2607	25837.039062
71.008598	74417.648438
71.013603	2174595.0
71.0186	317784.5
86.6091	26556.060547
89.370903	25794.269531
115.003502	345669.1875
150.594101	24623.519531
159.9702	23922.660156
173.517197	51171.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113313
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C/C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113313
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113313
SCANS=395
54.857498	29399.089844
65.425003	22906.949219
71.013603	1969671.0
71.0186	280313.90625
115.003502	412018.5
117.091599	23556.869141
146.726105	24287.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113316
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C/C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113316
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113316
SCANS=396
63.257999	22782.189453
71.013496	5966630.0
80.242996	19215.140625
97.930801	70122.03125
112.444702	22681.480469
114.933899	55778.691406
115.003403	936913.125
124.360703	20660.529297
129.7836	20495.359375
173.485107	31187.689453
201.288803	31573.640625
202.873596	31742.869141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113319
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C/C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113319
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113319
SCANS=397
71.013496	7975246.0
71.374199	46639.890625
115.003403	1186265.0
123.0793	51844.109375
170.884201	53197.078125
201.288406	78196.328125
202.872299	67366.132812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113322
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C/C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113322
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113322
SCANS=398
71.013496	7602156.0
97.432098	83610.632812
115.003403	1117342.0
169.285904	82080.90625
201.289993	185730.09375
202.872299	211721.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113325
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C/C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113325
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113325
SCANS=399
63.848099	70182.960938
71.013702	5726655.0
97.930901	105198.203125
103.365402	66921.601562
110.338303	72057.71875
115.003502	885367.6875
118.809303	65860.21875
123.979401	70626.976562
135.368301	66697.4375
161.146606	78888.609375
163.215897	83102.75
201.070496	110856.898438
201.289795	168647.0
202.872498	183771.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113329
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C/C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113329
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113329
SCANS=400
54.1059	43037.109375
71.013702	3697295.0
97.931099	221845.796875
114.933998	136244.90625
115.003601	552293.3125
115.548302	59025.988281
151.682205	50048.078125
201.287292	112429.398438
202.874695	124893.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113332
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C/C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113332
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113332
SCANS=401
52.475899	4269.799805
60.4258	4129.370117
70.849503	7018.790039
71.013496	4987175.0
71.178299	4377.160156
115.003502	4267.649902
158.049606	3956.409912
175.601501	3446.800049
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113336
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C/C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113336
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113336
SCANS=402
51.8256	37963.550781
62.231998	38430.71875
62.630299	45062.171875
62.8909	43483.109375
70.849098	67667.359375
71.013496	24046430.0
71.178596	70690.25
75.218597	40795.21875
93.905701	35637.730469
95.385803	37439.179688
105.8041	38801.449219
201.070206	57723.25
201.2901	182505.59375
202.872406	183797.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113339
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C/C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113339
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113339
SCANS=403
52.132702	73201.703125
71.013496	17452850.0
93.132896	60972.789062
95.080299	67643.65625
104.663002	72966.023438
109.403999	65536.671875
167.227798	75396.773438
201.070007	109972.703125
201.288406	205137.796875
202.872894	164898.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113341
PEPMASS=115.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C/C(=O)O)\C(=O)O
INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113341
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113341
SCANS=404
59.4935	41348.03125
70.799599	46321.089844
71.013496	4369600.0
153.459305	45589.140625
173.484497	56749.101562
201.070999	87041.226562
201.290207	100344.796875
202.871597	122847.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113344
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113344
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113344
SCANS=405
50.1464	31612.929688
70.030098	58183.589844
71.013603	561527.625
72.009201	39659.921875
75.859497	32119.460938
88.033302	308648.90625
88.0401	9939527.0
88.046997	1034979.0
88.050003	348201.40625
106.134903	31450.789062
114.019501	2870085.0
114.029602	195199.703125
114.033997	86693.523438
115.003502	7156139.0
115.013702	525235.625
115.017899	244124.796875
173.518494	90565.34375
207.983505	34910.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113347
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113347
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113347
SCANS=406
64.340202	37893.789062
66.3414	40371.839844
70.337502	35808.53125
71.013603	355541.3125
74.179802	38615.078125
87.430901	44764.308594
88.040199	6325118.0
88.046997	677236.8125
88.050003	215035.796875
88.1203	38775.96875
114.019501	1749045.0
114.029503	126564.101562
115.003502	4286722.0
115.013802	324393.3125
115.018204	130867.796875
143.7061	45044.96875
148.877899	39951.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113350
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113350
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113350
SCANS=407
50.529099	24115.550781
61.2743	25058.810547
69.209396	28270.570312
71.013603	201515.203125
76.877502	25982.419922
88.040199	2604830.0
88.046997	278307.1875
88.050102	93244.289062
114.019501	748051.6875
115.003502	1865007.0
115.013802	142277.796875
157.198303	28517.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113354
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113354
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113354
SCANS=408
57.5788	25306.660156
59.013699	96379.65625
59.568298	24843.810547
65.3396	27204.890625
70.029602	95308.726562
71.013603	2147199.0
71.0186	292191.6875
71.020798	79324.15625
72.008797	421654.1875
88.033302	387891.1875
88.040199	12597840.0
88.046997	1310651.0
88.050003	460190.5
107.403397	25897.419922
114.019501	774841.3125
115.003502	3500800.0
115.013702	262171.90625
115.017799	115266.601562
132.030197	7286748.0
132.042496	426657.5
132.047607	251925.5
173.518707	66869.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113357
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113357
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113357
SCANS=409
59.013901	102457.203125
61.314499	45107.640625
70.0299	98101.882812
71.013603	2421147.0
71.0186	336740.09375
71.020897	89963.203125
71.977501	45666.089844
72.008797	423058.8125
74.766403	41456.050781
83.2864	40610.910156
84.283401	40410.269531
88.033302	395132.8125
88.0401	12731040.0
88.046997	1353372.0
88.050003	436265.8125
90.017899	45851.511719
114.019501	718632.375
115.003502	3379945.0
115.013702	246148.09375
132.030106	7140981.0
132.042496	427485.1875
132.047699	260979.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113361
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113361
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113361
SCANS=410
51.817001	52688.050781
59.013901	105024.5
59.017502	55158.878906
70.029999	66272.132812
70.581398	58966.808594
71.013603	2330624.0
71.018501	327908.40625
72.008797	359954.0
88.033401	421321.59375
88.0401	12952020.0
88.046997	1431859.0
88.050003	461106.3125
114.019402	793034.125
114.029099	81247.65625
115.003502	3720987.0
115.013702	278198.59375
132.030106	7536721.0
132.042404	487824.3125
132.047806	268845.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113363
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113363
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113363
SCANS=411
56.858101	46444.070312
58.298801	36617.03125
59.013802	99984.320312
61.368599	38684.289062
70.0299	76545.703125
71.013603	1721548.0
71.0186	249864.703125
72.008797	271945.8125
88.033401	312830.3125
88.040199	9839353.0
88.046997	1039415.0
88.050003	343787.3125
114.019501	577155.625
114.219299	37678.171875
115.003502	2761672.0
115.013702	203413.703125
132.030106	5770796.0
132.042496	356112.0
132.047806	203101.296875
173.496704	86693.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113365
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113365
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113365
SCANS=412
52.836201	29828.599609
53.342899	27963.380859
54.753101	28668.140625
59.013901	32421.109375
66.875702	31220.189453
67.508003	31692.130859
70.0299	61311.050781
71.013603	1294598.0
71.0186	184587.296875
72.008797	248157.40625
88.040199	7434020.0
88.046997	818455.3125
88.050003	263829.59375
91.472	29332.25
102.7995	33492.671875
114.0196	391269.8125
115.003502	2081845.0
115.013802	173619.40625
132.030106	4068833.0
132.042496	256655.40625
132.047897	148483.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113367
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113367
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113367
SCANS=413
51.919102	10538.280273
56.076302	10932.740234
59.0135	50420.390625
69.101402	11038.110352
69.879097	10801.070312
70.029503	70036.0625
71.013496	1204667.0
72.008797	201607.5
87.812698	15741.089844
88.040001	6370679.0
88.813103	10659.299805
99.186798	10571.30957
114.019302	325896.1875
115.003403	1596627.0
132.029999	2414366.0
173.503906	26776.419922
201.288696	26323.099609
202.871307	16643.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113368
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113368
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113368
SCANS=414
59.013599	82732.382812
61.173901	13183.790039
68.736	11578.919922
70.029701	66857.703125
71.013603	1361102.0
72.008904	238450.203125
86.024803	15558.219727
87.812599	12424.709961
88.040199	6819217.0
114.019501	392109.3125
115.003502	1803642.0
115.011299	23560.980469
115.013298	29862.810547
129.6931	10694.459961
132.030106	2478557.0
173.483994	13174.879883
193.375595	11968.849609
201.289001	25335.470703
202.872299	29567.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113370
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113370
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113370
SCANS=415
59.013401	65244.550781
65.874603	13342.349609
70.029503	40405.589844
71.013496	1227105.0
72.008797	216798.203125
86.024399	16438.240234
88.040001	6180131.0
93.071899	12896.230469
107.183197	11548.830078
110.023804	11543.759766
114.019402	317727.59375
115.003403	1550385.0
132.029999	2246279.0
150.079407	13643.730469
173.503204	22309.619141
201.069504	17197.220703
201.289307	20319.75
202.873199	25066.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113372
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113372
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113372
SCANS=416
59.0135	61333.988281
66.745499	11472.370117
70.029503	53838.320312
71.013496	1227218.0
72.008698	215418.203125
86.024696	17652.660156
86.106697	12644.620117
87.876999	11629.990234
88.040001	6433892.0
88.370499	12390.320312
104.369904	10753.790039
114.019402	368213.6875
115.003403	1656005.0
132.029999	2290543.0
165.376297	11503.30957
167.218796	15647.070312
173.5009	18716.099609
201.290207	22875.050781
202.872101	22703.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113374
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113374
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113374
SCANS=417
59.0135	74014.203125
70.029503	51567.070312
71.013496	1125524.0
72.008797	233344.296875
81.938499	11944.919922
86.024002	13215.339844
88.040001	5822560.0
114.019402	290241.09375
115.003403	1486698.0
115.011902	12395.740234
115.013603	22104.009766
132.029999	2032024.0
201.2901	21298.130859
202.872192	23624.220703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113376
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113376
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113376
SCANS=418
58.4505	11136.969727
71.013603	75733.9375
72.009003	14258.030273
76.201401	10513.269531
88.040001	4871298.0
89.349503	9977.269531
108.968803	12540.450195
114.019402	1366104.0
115.003403	3431141.0
147.135101	10882.370117
173.503799	26385.960938
174.082794	11659.419922
201.070404	20585.279297
201.289398	18579.769531
202.873093	27059.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113378
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113378
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113378
SCANS=419
52.101601	13762.360352
52.7202	10653.139648
54.940701	13817.709961
71.013702	82015.046875
72.009102	23442.580078
88.040199	4732442.0
93.369003	15730.089844
105.792702	13925.44043
114.0196	1316056.0
114.663803	13495.179688
115.003502	3470594.0
139.434692	14406.169922
177.201202	12588.860352
201.071396	18239.390625
201.289597	36664.039062
202.872803	34551.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113380
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113380
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113380
SCANS=420
65.468597	13123.070312
71.013496	83364.1875
72.008598	20035.320312
88.040001	4844524.0
109.530998	13617.370117
114.019402	1281312.0
115.003403	3390484.0
173.486603	14845.959961
201.069595	19070.810547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113382
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113382
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113382
SCANS=421
52.934898	11837.709961
65.777901	12434.349609
70.029297	16925.300781
71.013603	75427.882812
72.008698	17415.080078
88.040001	4802849.0
104.702301	16480.179688
114.019402	1345031.0
115.003403	3400479.0
120.7155	11713.759766
192.403305	11864.900391
201.287704	19359.929688
202.871994	15470.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113384
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113384
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113384
SCANS=422
60.867802	11058.919922
70.982399	10021.360352
71.013496	73911.03125
72.009003	18907.810547
73.627098	11819.509766
86.494698	10623.799805
88.040001	4411287.0
114.019402	1206344.0
115.003403	3146826.0
147.244797	13877.730469
201.289597	25058.599609
202.873001	19526.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113386
PEPMASS=132.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)O
INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113386
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113386
SCANS=423
57.266102	4612.299805
57.650002	5066.069824
69.562302	5122.52002
71.013603	22848.279297
72.008698	7347.259766
86.275398	4692.080078
88.0401	1617969.0
110.050499	4772.870117
114.019402	442127.40625
115.003403	1143725.0
151.711502	6066.209961
201.070496	9630.730469
201.289505	13481.389648
202.872894	13554.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113388
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,3-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113388
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113388
SCANS=424
55.575298	66239.046875
108.0224	152069.5
109.029297	73684520.0
109.038696	5826012.0
109.042603	2617164.0
153.019196	5852528.0
153.034393	269380.59375
202.1017	215.570007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113390
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,3-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113390
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113390
SCANS=425
61.778702	577737.0
107.2864	605291.3125
109.029404	168266592.0
109.038803	13295160.0
109.042603	5613288.0
153.019196	4056299.0
155.896194	608250.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113392
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,3-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113392
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113392
SCANS=426
104.322601	683727.875
107.559799	714341.375
109.029404	99082944.0
109.038696	8004531.0
109.042702	3660136.0
153.019196	2111212.0
157.447998	794994.1875
177.160797	771801.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113394
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,3-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113394
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113394
SCANS=427
50.886799	550248.8125
53.111698	507428.40625
53.674	561555.3125
58.036701	502628.8125
61.1073	549294.125
63.965698	488694.0
68.6931	489647.8125
109.029404	48636648.0
109.038803	4004403.0
147.039993	564884.625
153.019806	1192542.0
153.278305	527143.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113397
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,3-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113397
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113397
SCANS=428
55.558399	236425.5
109.029404	26245010.0
109.038696	1965105.0
109.042702	1000735.0
153.019394	670719.5
173.496094	346605.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113399
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,3-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113399
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113399
SCANS=429
53.594799	135898.296875
59.0457	171472.90625
63.0238	711426.375
65.003098	4090111.0
65.0075	617590.625
65.039497	1956357.0
65.0438	248520.90625
80.026604	1665237.0
81.034401	9699771.0
81.040398	1073427.0
91.018799	15572580.0
91.026001	1525842.0
91.029198	503365.59375
99.045303	342478.90625
108.021599	84526592.0
108.030701	6735619.0
108.034698	2902910.0
109.029404	230840704.0
109.038803	17732980.0
109.042603	7673588.0
120.541901	142440.796875
152.009506	145530.0
153.019302	132320496.0
153.034698	6287200.0
153.040802	4522707.0
193.403595	162252.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113400
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,3-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113400
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113400
SCANS=430
63.023899	1879297.0
65.002998	12392000.0
65.039497	7285109.0
65.139099	782741.875
69.403397	842048.625
69.781197	834674.125
71.633499	801409.0
77.070099	843008.625
80.026604	5730398.0
81.034302	40475968.0
91.0187	50959520.0
108.021599	283247616.0
108.716698	2283050.0
109.029297	800893120.0
109.3442	1932839.0
153.019302	328915808.0
201.290695	1220803.0
202.871796	1732407.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113403
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,3-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113403
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113403
SCANS=431
55.595798	860804.625
63.023998	1981490.0
65.003197	14162220.0
65.039597	8152425.0
69.436699	829930.875
79.595398	858550.8125
80.026703	5709060.0
81.0345	45073192.0
91.018898	54433340.0
99.045303	1699235.0
108.021797	304258688.0
108.716202	1312756.0
109.029503	802018624.0
140.030701	877309.375
153.019394	320825984.0
201.290298	1237382.0
202.873703	1422669.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113405
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,3-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113405
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113405
SCANS=432
54.495201	940786.375
63.023899	2585941.0
65.003098	11579900.0
65.039398	5420392.0
72.453903	971653.8125
74.654503	911303.3125
79.7201	989884.875
80.026497	6780893.0
81.034302	43828140.0
91.0187	47354540.0
99.045303	1577745.0
108.021599	290906688.0
109.029404	833703104.0
109.343903	1129165.0
110.749298	1117780.0
143.084702	1228271.0
153.019302	342061504.0
199.569702	1000674.0
202.871399	1256551.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113407
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,3-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113407
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113407
SCANS=433
52.084801	694707.3125
59.319302	817556.3125
59.522301	979323.5
63.023998	1572943.0
65.003304	13256580.0
65.039703	6843531.0
80.026703	6242551.0
81.0345	46560168.0
91.018898	50684940.0
99.045303	1661866.0
104.548599	875556.125
108.021797	300045504.0
108.716797	1578342.0
109.029503	825854400.0
109.343498	1993082.0
129.296906	971580.3125
153.019394	319383392.0
201.070206	1134779.0
201.289093	1834274.0
202.872803	2154420.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113409
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,3-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113409
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113409
SCANS=434
50.1618	817677.3125
63.023899	2227761.0
65.003098	10350530.0
65.007202	1332342.0
65.039497	6074882.0
69.330399	792313.375
80.026604	6973436.0
81.034302	42296640.0
91.0187	46887980.0
99.0448	1942460.0
108.021599	270652000.0
108.716103	940899.375
109.029404	743566080.0
131.504303	961123.125
132.453003	1102948.0
138.528595	901689.125
153.019302	304645184.0
173.502304	887909.3125
173.610001	925621.625
201.289398	1633602.0
202.873199	1577187.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113410
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,3-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113410
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113410
SCANS=435
50.843498	734781.375
69.302299	794374.625
72.723396	741410.3125
85.6502	872874.3125
92.839401	724652.3125
99.611298	749603.875
109.029297	295918304.0
117.4067	777567.3125
153.018997	2229800.0
163.809799	873897.5
167.739105	873112.625
173.502396	952363.875
201.071198	1294846.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113412
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,3-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113412
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113412
SCANS=436
65.677902	771268.375
71.079597	925381.0
83.750702	863832.8125
89.542397	1014837.0
109.029297	288373504.0
153.019302	1759093.0
184.854095	944446.625
201.290802	1459245.0
202.870804	1362113.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113414
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,3-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113414
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113414
SCANS=437
52.8526	871015.625
94.733803	734601.375
101.236397	859116.6875
109.029503	331291712.0
153.018997	2208720.0
191.823502	807557.625
201.288498	2436580.0
202.8741	2421616.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113416
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,3-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113416
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113416
SCANS=438
55.907501	705310.125
59.9025	716005.5
62.747501	700459.0
65.4869	765892.5
86.250801	814392.625
109.029297	288985888.0
153.019196	1886649.0
164.071198	858277.1875
173.409698	901789.8125
201.289398	2668519.0
202.872803	2833640.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113419
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,3-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113419
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113419
SCANS=439
69.0886	1057885.0
76.514397	817132.3125
80.013702	891652.125
109.029297	315680608.0
153.018799	1644865.0
201.289505	1135468.0
202.873306	1514114.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113421
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phthalic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113421
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113421
SCANS=440
53.540901	284307.0
60.2215	290794.8125
77.039902	1053917.0
86.173599	303245.1875
120.0224	299476.3125
121.029198	558647296.0
121.040199	37961120.0
121.044601	18346230.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113423
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phthalic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113423
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113423
SCANS=441
121.029297	482880608.0
121.040298	31515470.0
121.044701	16571350.0
129.456802	916994.625
182.517105	1049288.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113425
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phthalic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113425
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113425
SCANS=442
87.349403	623214.6875
121.029297	231061200.0
121.040298	15849910.0
121.0448	7568562.0
170.635696	579522.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113427
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phthalic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113427
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113427
SCANS=443
63.3433	234615.90625
70.653603	239798.5
74.7631	201333.0
75.564796	206668.59375
90.526802	237017.203125
121.029297	144083296.0
121.040398	9396663.0
121.044701	5133465.0
124.624802	275388.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113429
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phthalic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113429
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113429
SCANS=444
56.0797	335998.8125
57.213799	320391.0
58.384399	287921.8125
69.436302	308375.59375
72.121803	325985.5
72.900803	338693.59375
77.0401	338098.0
90.000504	315625.59375
92.948196	334921.8125
105.346603	343111.1875
121.029297	229864992.0
121.040298	15085500.0
121.044701	8010638.0
165.019302	26740500.0
165.043793	637657.875
173.496201	606958.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113431
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phthalic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113431
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113431
SCANS=445
71.078598	636801.3125
71.129402	672528.8125
121.029297	271788288.0
121.040298	18633390.0
121.044701	8823767.0
165.019196	35429432.0
165.044205	1021334.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113433
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phthalic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113433
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113433
SCANS=446
63.579102	789952.625
69.958	785118.8125
70.827003	769248.6875
81.742699	849995.375
93.274399	1080385.0
121.029297	225046096.0
121.040298	15027410.0
121.044701	7386293.0
160.488297	835952.875
165.019302	28422090.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113435
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phthalic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113435
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113435
SCANS=447
72.188797	771789.8125
82.715698	643506.5
121.029297	144755200.0
121.040298	10332540.0
121.0448	4477710.0
165.019302	18523700.0
170.196304	692747.8125
202.101807	269.5
202.192505	845674.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113437
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phthalic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113437
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113437
SCANS=448
51.859798	483959.40625
63.112999	424234.90625
73.104103	499859.90625
117.782898	428214.6875
121.029297	100802200.0
121.040298	6899457.0
121.0448	3429740.0
159.9897	397074.8125
165.019196	12558940.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113439
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phthalic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113439
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113439
SCANS=449
73.046997	228372.09375
73.5485	235326.296875
92.151802	219715.09375
101.186996	230043.09375
106.137901	217605.5
120.662804	308466.6875
121.029404	122822200.0
150.666107	262952.6875
151.906494	223669.90625
165.019394	10648840.0
201.071594	304039.1875
201.289001	614163.8125
202.873596	536762.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113441
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phthalic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113441
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113441
SCANS=450
56.653801	350944.6875
69.037498	252373.09375
85.761497	313502.5
121.029404	122889296.0
121.3974	345760.6875
156.400604	280561.6875
165.019302	11560400.0
201.290207	682101.5
202.872498	800765.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113443
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phthalic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113443
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113443
SCANS=451
54.6576	258794.0
56.9202	346772.40625
60.311798	284619.59375
65.578796	303745.90625
94.115303	290464.1875
109.204597	296068.6875
121.029404	121717104.0
165.019302	11009260.0
201.071304	387616.90625
202.871307	525776.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113445
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phthalic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113445
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113445
SCANS=452
53.266899	295575.40625
57.764301	275770.0
58.493198	294340.09375
60.709499	311629.5
91.654404	314486.6875
121.029404	117150496.0
146.539703	270021.1875
165.019394	10899390.0
197.912506	298636.3125
201.292007	477706.3125
202.869705	286709.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113447
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phthalic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113447
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113447
SCANS=453
52.7089	267919.8125
60.226898	262560.59375
75.059303	247143.0
75.650497	290618.40625
102.118103	265191.6875
121.029404	98413648.0
132.277893	259712.5
165.019302	9202662.0
201.288696	813691.8125
202.872894	766406.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113449
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phthalic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113449
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113449
SCANS=454
59.908001	203091.5
60.3811	192922.59375
85.0485	195457.40625
120.663002	376957.0
121.029198	341152896.0
121.397301	425616.5
128.050507	224907.796875
141.464401	202905.796875
165.269196	224677.296875
201.072906	353084.0
201.290207	342799.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113451
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phthalic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=XNGIFLGASWRNHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113451
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113451
SCANS=455
72.461403	321766.1875
77.039597	582285.5
120.661903	423994.09375
121.029198	373766784.0
121.398201	428338.90625
135.673996	310777.1875
201.287094	486964.0
202.875595	440585.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113455
PEPMASS=187.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Azelaic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113455
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113455
SCANS=456
57.034599	511820.3125
57.687401	309536.8125
62.916698	301951.09375
72.5868	279635.59375
97.065598	4267527.0
97.073303	452880.5
114.348801	308646.1875
123.0811	1028919.0
125.096901	453172096.0
125.108498	29286890.0
125.113098	14846760.0
143.107605	3367105.0
169.088593	367221.8125
173.497299	523132.90625
187.097504	2309173.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113457
PEPMASS=187.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Azelaic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113457
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113457
SCANS=457
51.072601	834981.375
55.118698	783011.1875
60.545399	865371.6875
71.0289	949293.875
84.217903	1053224.0
88.500702	875642.375
97.065598	4897907.0
101.2118	905102.875
123.081497	1091826.0
125.096901	567571712.0
125.108597	35912800.0
125.113098	18595350.0
143.107697	3865157.0
146.254898	934801.0
148.113907	887829.375
162.5905	967577.125
187.097702	1576079.0
195.280899	945903.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113459
PEPMASS=187.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Azelaic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113459
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113459
SCANS=458
57.034698	817127.1875
70.371696	850333.375
70.970001	774724.3125
97.065804	2726644.0
123.081596	1092025.0
125.097	381923104.0
125.108498	22935890.0
125.113098	13396330.0
143.108704	1950916.0
179.908997	895536.375
187.097397	1747471.0
202.647705	814666.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113461
PEPMASS=187.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Azelaic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113461
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113461
SCANS=459
56.502201	592470.875
61.301998	633575.0
69.427101	579858.125
77.434303	728005.625
89.072304	765820.3125
94.084801	591674.5
97.065697	1910175.0
107.2089	672905.6875
125.097	186923504.0
125.108597	12141120.0
125.113197	5987344.0
143.108597	1294880.0
170.797195	803697.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113463
PEPMASS=187.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Azelaic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113463
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113463
SCANS=460
52.077301	297485.09375
54.104801	284058.59375
68.1297	275585.6875
70.099998	282474.09375
72.784401	324169.5
75.589996	304354.40625
87.616096	342490.40625
97.066002	491467.1875
125.097	58252480.0
125.108498	3709236.0
125.113197	1899010.0
143.109406	316051.6875
201.325897	288119.5
202.101593	304.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113464
PEPMASS=187.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Azelaic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113464
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113464
SCANS=461
57.034302	6085706.0
59.480701	673691.8125
69.034698	1270908.0
81.506699	661871.625
95.050003	2338420.0
95.144997	800308.375
97.065598	17907760.0
97.073303	1797104.0
123.081398	11135480.0
125.097	163139904.0
125.108498	11028440.0
125.113197	5836943.0
137.547897	678595.6875
143.107605	3416496.0
169.088303	783586.875
173.519699	1569058.0
187.097504	130053200.0
187.118301	5268457.0
187.126694	3910727.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113466
PEPMASS=187.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Azelaic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113466
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113466
SCANS=462
57.034302	7783798.0
63.397301	759249.125
69.034698	1016447.0
71.050102	947193.1875
80.026703	1142989.0
95.050102	3303132.0
97.065598	22659520.0
97.073303	2201675.0
98.103104	748529.3125
104.674896	937043.8125
123.081398	14009100.0
125.096901	199704400.0
125.108498	12814100.0
125.113197	6603609.0
143.107605	4398940.0
166.877304	958862.5
169.087601	1104772.0
187.097504	144018400.0
187.118195	5496231.0
187.126694	4122015.0
202.112793	1027779.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113468
PEPMASS=187.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Azelaic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113468
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113468
SCANS=463
50.494202	746613.5
57.034302	5393973.0
95.050003	2604724.0
97.065598	17392580.0
97.073402	1620570.0
123.081398	11171420.0
123.0924	1919127.0
125.097	185871600.0
125.108498	12144530.0
125.113197	6386273.0
143.107697	3447601.0
169.086197	921000.875
171.544296	868263.0
187.097595	134028400.0
187.118195	5015881.0
187.127106	4323915.0
187.2668	1064751.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113470
PEPMASS=187.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Azelaic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113470
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113470
SCANS=464
57.034302	5433480.0
80.145401	876096.0
81.466103	921106.125
83.050102	1025857.0
95.050003	3175093.0
97.065697	17031080.0
106.770103	864764.3125
123.081398	9493218.0
125.097	139593504.0
125.108498	8261643.0
125.113098	4869257.0
143.108307	1882019.0
169.085495	1051508.0
173.517593	1357078.0
187.097595	112837104.0
187.118393	3843031.0
187.126907	3707185.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113472
PEPMASS=187.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Azelaic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113472
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113472
SCANS=465
57.034401	2602481.0
65.684601	832638.125
67.877998	628384.625
69.034401	862063.3125
95.050201	1547433.0
97.065598	9298124.0
114.870399	674809.125
123.081398	6998940.0
125.097	83870360.0
125.108597	5670541.0
125.113098	2853310.0
143.107803	1914364.0
187.097504	67638944.0
187.118195	2890919.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113474
PEPMASS=187.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Azelaic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113474
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113474
SCANS=466
57.034302	2127598.0
61.1409	98069.96875
67.374901	122531.703125
69.034401	322401.0
71.050102	190702.0
80.026497	414785.90625
83.049896	248672.59375
94.314003	127452.296875
95.049896	815205.3125
97.065598	6528801.0
108.768402	132789.09375
114.964798	126060.898438
116.618896	116367.398438
123.081497	3404785.0
125.097099	53150160.0
141.394196	119367.5
143.107605	998330.875
163.9543	144338.796875
169.087097	798427.125
187.097504	28448340.0
201.068695	142686.90625
201.289993	118657.101562
202.873093	161426.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113475
PEPMASS=187.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Azelaic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113475
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113475
SCANS=467
54.1021	114644.703125
54.481899	146469.703125
57.034401	2011841.0
69.0345	278829.09375
71.0504	162330.203125
80.026604	449863.90625
83.049896	254719.5
95.049896	1021954.0
97.065598	6446771.0
112.956398	166488.0
118.982498	127577.601562
123.072403	217861.203125
123.081497	3730791.0
125.097099	56117840.0
143.107697	1046130.0
152.606705	141927.0
169.087006	1023455.0
184.105103	127008.101562
187.097504	28999540.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113477
PEPMASS=187.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Azelaic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113477
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113477
SCANS=468
57.034401	2290435.0
69.034401	384434.8125
76.132301	125386.203125
80.026398	385482.0
83.0504	162452.296875
88.087997	104897.101562
91.454102	125065.5
95.049896	1048853.0
97.065598	7411800.0
123.072502	246159.09375
123.081596	4113335.0
125.097099	62485940.0
125.483803	133874.5
137.128403	114501.601562
140.242798	112967.296875
143.107697	1350846.0
169.087006	809504.1875
182.176804	146670.40625
187.097595	32076230.0
201.288895	253505.5
202.873199	213390.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113479
PEPMASS=187.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Azelaic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113479
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113479
SCANS=469
57.034401	2622094.0
61.936798	135359.796875
63.879398	128534.601562
64.086601	133305.203125
69.034302	288729.3125
71.050102	180139.59375
80.026604	356949.90625
83.050201	218538.59375
86.663101	160383.59375
95.050102	1034126.0
97.065598	8108006.0
105.560898	158768.703125
123.072403	246484.0
123.081497	4817841.0
124.713898	188156.59375
125.097099	72740592.0
143.107697	1305480.0
149.261703	123923.398438
169.086899	1390842.0
187.097504	39276032.0
201.070694	186554.296875
201.291595	202847.09375
202.869797	241552.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113481
PEPMASS=187.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Azelaic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113481
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113481
SCANS=470
50.9142	158138.203125
52.342098	164895.59375
57.034401	1360942.0
66.101303	151112.59375
83.050301	196892.09375
95.049797	488884.59375
97.065498	3967898.0
123.072197	228153.703125
123.081497	2511350.0
125.097099	30716650.0
143.107407	773199.125
169.086807	551812.875
184.260605	132912.296875
187.097504	16427120.0
201.072205	168465.796875
201.288193	288856.6875
202.873795	387062.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113483
PEPMASS=187.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Azelaic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113483
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113483
SCANS=471
65.026199	81434.90625
72.374901	83444.757812
97.059097	121359.296875
97.065399	1152720.0
114.511101	89454.226562
121.993698	96560.5
123.081299	201499.703125
124.712502	277833.3125
125.096901	138596992.0
125.483398	246916.09375
126.099998	174348.703125
127.036301	106285.0
143.107407	901653.875
169.0867	866009.125
187.097504	365474.6875
201.071304	104390.101562
201.291595	128173.398438
202.871506	155053.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113485
PEPMASS=187.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Azelaic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113485
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113485
SCANS=472
52.057899	111370.398438
63.731098	113323.601562
96.378304	110875.796875
97.0653	957303.875
123.080902	156257.09375
124.712196	262193.1875
125.096901	144082896.0
125.483398	288841.90625
133.547394	141220.59375
143.107498	922613.875
169.087006	1008397.0
187.097504	386641.59375
201.288605	194395.796875
202.873093	268560.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113486
PEPMASS=187.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Azelaic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113486
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113486
SCANS=473
50.966801	99981.59375
54.4608	118620.0
57.034401	142434.09375
79.9076	117747.0
97.0597	93557.703125
97.065498	887255.1875
123.0821	243789.90625
124.712601	318978.59375
125.096901	145208000.0
125.482803	263496.3125
129.504807	111025.5
143.107407	1055198.0
151.558197	119028.5
169.086807	834981.8125
187.097504	303842.1875
201.071793	135854.90625
201.290405	317653.1875
202.872803	262764.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113487
PEPMASS=187.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Azelaic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113487
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113487
SCANS=474
58.5075	107585.796875
60.7113	117208.898438
75.396797	136363.09375
76.9786	117447.398438
94.037003	122799.101562
97.065498	1220168.0
123.082298	186340.796875
124.712402	554535.5
125.096901	168014304.0
125.483597	502961.0
126.100403	235220.296875
143.107498	1172713.0
169.087006	1161167.0
187.097305	542532.375
201.290298	412986.59375
202.872299	415064.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113490
PEPMASS=187.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Azelaic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113490
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113490
SCANS=475
57.263302	153338.703125
97.065399	191466.40625
103.658096	124381.898438
112.413498	162696.703125
125.097	14642480.0
164.568405	146920.40625
173.484894	148376.09375
175.433105	191658.296875
201.072403	195627.09375
201.291794	394754.8125
202.871307	332162.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113492
PEPMASS=196.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levodopa - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113492
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113492
SCANS=476
72.008904	269039.3125
73.459099	23910.599609
107.050797	49761.628906
109.029297	255488.5
122.037201	100167.601562
123.044899	126628.796875
124.076797	91328.429688
130.246094	24831.429688
134.061005	553139.125
135.045105	3208574.0
135.057907	198903.0
135.063293	121909.203125
150.056305	53525.339844
152.071503	2800559.0
152.093201	99231.851562
173.495605	57149.730469
179.035004	6298855.0
179.054306	281594.09375
179.062195	199494.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113494
PEPMASS=196.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levodopa - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113494
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113494
SCANS=477
50.733002	21581.960938
52.680901	21532.060547
72.008797	295173.40625
73.314003	22126.830078
107.050499	35155.699219
109.029404	255396.296875
121.5382	24416.330078
122.037201	129128.703125
123.044998	110173.898438
124.0765	78165.609375
134.061005	555244.125
134.073593	49173.511719
135.045105	2975328.0
135.057999	175878.296875
136.267303	23176.869141
150.057098	52944.910156
152.071594	2410696.0
152.093094	86590.6875
156.4328	23224.910156
173.496399	77414.382812
179.035004	5507206.0
179.054306	232030.796875
179.062103	182359.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113496
PEPMASS=196.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levodopa - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113496
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113496
SCANS=478
72.008797	323488.0
88.183098	26178.890625
100.228699	22818.560547
107.050598	41691.109375
109.029404	274248.3125
122.037102	114354.601562
123.044998	109296.898438
124.0765	80391.976562
134.061005	603727.125
135.045105	3390011.0
135.057907	196836.0
135.063202	120638.703125
139.040497	30231.140625
139.999298	25402.470703
150.056	52744.769531
152.071503	2760452.0
152.086899	153697.0
152.092896	91814.851562
173.497696	129624.101562
179.035004	6325415.0
179.054306	262846.1875
179.062103	205763.703125
187.935699	26400.429688
206.797607	29534.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113498
PEPMASS=196.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levodopa - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113498
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113498
SCANS=479
54.633598	7580.279785
56.159801	7482.049805
56.3363	7968.370117
58.216599	7155.390137
61.202999	7861.569824
72.008797	205786.5
72.013901	30552.810547
80.412102	8998.650391
98.008202	8224.019531
100.155602	8301.400391
107.050201	23781.369141
109.029404	171832.09375
109.038498	13741.820312
122.037201	69283.703125
123.044899	76453.960938
124.076401	49385.160156
134.061005	418393.59375
134.073395	21880.220703
135.045105	2226371.0
135.057907	125887.101562
135.063095	75878.742188
150.056198	31817.109375
152.071594	1803620.0
152.086807	90459.1875
152.093002	60275.089844
179.035004	4051547.0
179.054398	157730.09375
179.061996	129936.101562
196.063293	10976.379883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113500
PEPMASS=196.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levodopa - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113500
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113500
SCANS=480
53.665298	3866.429932
59.4431	3313.290039
63.397099	3345.25
72.0093	6968.02002
74.024902	4630.830078
95.906601	3206.340088
109.0299	9419.360352
122.037903	9205.679688
134.037598	3839.629883
135.045197	44532.519531
150.543396	3568.889893
152.072296	4259.600098
168.286102	4334.910156
179.035294	11311.919922
196.061798	21933.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113502
PEPMASS=196.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levodopa - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113502
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113502
SCANS=481
56.644501	3763.219971
58.7104	3274.820068
66.604897	3477.149902
72.009003	8475.0
74.025002	5705.879883
83.894501	3372.459961
91.780998	3822.179932
96.814102	3822.98999
107.050201	4242.509766
109.029404	17924.380859
122.037102	21004.050781
122.6465	3540.47998
123.045601	6278.140137
134.037506	9212.450195
135.045105	72682.179688
152.072205	6473.830078
173.516998	7513.560059
179.035004	21987.939453
182.201508	3970.0
196.061493	34957.621094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113504
PEPMASS=196.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levodopa - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113504
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113504
SCANS=482
72.008904	112622.203125
74.024498	130491.796875
76.969902	35280.210938
77.969299	18532.380859
78.965698	23816.919922
81.034203	7340.379883
89.039497	16382.030273
91.018303	4782.160156
91.055199	24155.25
93.034302	26704.269531
94.980202	16583.439453
95.050003	6988.850098
96.976097	13780.070312
99.925797	13356.879883
100.925697	16139.400391
106.042503	11003.55957
107.050102	77182.523438
108.021599	30217.839844
109.029503	291561.90625
116.928299	66571.226562
116.936798	5513.700195
117.0345	14202.259766
117.928497	75982.328125
118.925201	17136.529297
121.029503	29183.730469
122.037201	279954.3125
123.045097	82182.0625
134.037292	129626.796875
134.061203	38157.960938
135.045105	934316.8125
152.071701	70190.828125
176.895203	5881.810059
177.895294	168995.09375
178.889206	40646.910156
178.903107	223624.0
179.034805	264410.8125
179.901093	65865.226562
195.905899	415158.09375
196.061707	338854.3125
196.903503	161173.5
201.289398	5667.490234
202.871307	4606.850098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113506
PEPMASS=196.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levodopa - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113506
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113506
SCANS=483
72.008904	128199.601562
73.796501	4515.049805
74.024498	116364.101562
76.969902	40054.679688
77.969398	13016.370117
78.965797	19779.839844
81.0345	7277.859863
83.343102	5416.310059
89.039299	17539.060547
91.055199	22437.009766
93.034302	17253.550781
94.9804	15466.05957
95.050003	8044.080078
96.976196	8206.769531
99.925499	12104.370117
100.925797	15676.410156
107.050102	74961.296875
108.021698	23527.519531
109.029503	286637.3125
116.928398	68156.40625
117.034798	12361.980469
117.928497	79630.570312
117.953499	5624.660156
118.925499	21174.609375
121.029297	28828.970703
122.0373	277768.59375
123.044998	77060.257812
134.037292	128765.601562
134.048798	5388.620117
134.061096	47186.449219
135.045105	978927.375
152.071594	73570.617188
160.893005	10913.0
173.485107	6794.629883
177.895294	199987.296875
178.889404	50132.0
178.903	206567.203125
179.034897	284957.8125
179.900696	58548.121094
194.908707	6471.359863
195.906006	394067.6875
196.0616	345547.40625
196.903397	140860.90625
201.289795	9387.299805
202.871597	12698.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113509
PEPMASS=196.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levodopa - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113509
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113509
SCANS=484
53.2766	3419.179932
56.032799	3731.830078
59.013901	5098.22998
62.5653	3538.820068
72.008904	110684.101562
74.024597	117890.5
76.969902	27010.740234
77.969803	7924.839844
78.965599	19774.210938
81.034401	5944.080078
89.039597	12727.169922
91.0187	5128.819824
91.055099	19337.289062
93.034401	15549.320312
94.980499	14773.459961
95.050201	4213.859863
95.979401	5187.379883
96.976303	5633.169922
99.925301	11858.419922
100.925797	18111.890625
106.042397	7942.560059
107.050201	64287.589844
108.021698	20670.599609
108.044899	3565.080078
109.029503	256918.59375
113.663002	4696.919922
116.921097	4090.709961
116.928398	61236.449219
117.034698	13319.610352
117.928497	77295.960938
118.9254	16279.5
121.029404	22374.609375
122.0373	245190.5
123.045097	72846.703125
134.026703	6602.580078
134.037399	118811.796875
134.061203	48512.679688
135.045105	920551.3125
152.059006	6842.040039
152.071701	72273.03125
176.896393	5015.549805
177.895294	149987.796875
178.889603	57166.480469
178.903107	192205.40625
179.034897	280139.90625
179.901093	52785.898438
195.906006	423948.40625
196.0616	348612.90625
196.0793	4637.040039
196.903397	152153.703125
201.289093	4335.330078
202.873093	6809.299805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113510
PEPMASS=196.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levodopa - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113510
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113510
SCANS=485
57.006401	3503.870117
72.008904	130013.898438
74.024597	125894.0
76.969803	34664.441406
77.969803	8603.509766
78.965599	24522.869141
81.0345	9412.379883
89.039398	13514.419922
91.055199	19651.279297
93.0345	23197.859375
94.9804	17242.769531
96.976196	8156.830078
99.925598	14811.089844
100.925697	14080.540039
106.042198	10653.820312
106.778503	4025.72998
107.043404	4043.610107
107.050201	69914.71875
108.021301	18384.380859
109.029404	267084.1875
116.921204	5082.959961
116.928398	61274.050781
117.034798	10028.959961
117.928497	78445.140625
118.925201	16310.269531
121.029404	31705.859375
122.0373	278572.40625
123.036003	4512.120117
123.045097	87038.226562
134.037292	119913.796875
134.061096	46092.640625
135.045105	952805.3125
150.056107	5397.890137
152.071701	76187.953125
160.8936	5208.22998
177.895294	163201.203125
178.889893	42847.808594
178.903	208710.5
179.034897	285061.0
179.901093	60649.300781
194.906601	6268.959961
195.906006	430466.90625
196.0616	331125.3125
196.903198	161176.09375
196.927704	5700.899902
196.932999	4389.700195
201.289597	7882.149902
202.873199	5020.680176
205.671204	4797.27002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113512
PEPMASS=196.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levodopa - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113512
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113512
SCANS=486
58.604198	3632.550049
72.008904	119747.796875
74.024498	120036.398438
75.066803	3634.870117
76.969803	31443.050781
77.969498	14498.919922
78.4636	3884.820068
78.965698	22743.119141
81.034599	8112.810059
89.039497	17855.099609
91.055099	21352.130859
93.034401	18754.380859
94.980499	11879.200195
95.050301	5331.109863
96.976097	8820.139648
99.925598	12969.330078
100.925797	15659.269531
101.924004	4394.359863
103.364197	3572.050049
106.042397	11616.679688
107.0429	5512.430176
107.050102	77619.398438
108.021599	25322.130859
109.029404	255528.203125
116.928299	64335.570312
117.034599	12046.259766
117.928497	82190.710938
118.925301	14519.650391
121.029297	30159.339844
122.037201	272508.5
123.045097	80402.21875
124.565903	3671.629883
134.037292	121394.101562
134.061203	44500.699219
135.045105	892263.375
147.085693	4604.569824
150.055893	7327.77002
152.071503	58507.289062
160.892593	11930.830078
173.487198	4445.029785
177.877197	7541.77002
177.895294	182274.203125
178.889496	39859.789062
178.902893	206648.40625
179.034897	259592.59375
179.900894	62525.519531
194.906906	8775.330078
195.905899	409744.5
196.0616	336149.8125
196.091995	4859.319824
196.903305	145283.5
201.2892	10789.44043
202.872299	11556.889648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113514
PEPMASS=196.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levodopa - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113514
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113514
SCANS=487
53.962601	4376.52002
71.334503	4155.470215
72.009003	112460.703125
75.027496	4072.689941
82.267097	5142.02002
83.391502	4225.709961
103.501701	4503.259766
107.050201	7854.609863
109.029503	69164.210938
110.488297	4506.009766
122.0373	33635.199219
123.045197	27285.630859
124.076897	23787.160156
134.061203	170480.203125
135.045197	895536.1875
149.879395	4504.399902
150.057495	5513.620117
152.071793	824577.5
164.396805	4481.709961
171.444702	4204.350098
173.484695	5370.25
177.895096	130043.398438
178.892899	35717.179688
179.034897	1797717.0
181.001297	4886.029785
195.905807	76241.882812
196.905197	17732.970703
201.070908	6533.470215
202.872299	7738.919922
206.824707	4625.810059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113516
PEPMASS=196.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levodopa - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113516
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113516
SCANS=488
54.5397	4919.049805
59.371201	5580.350098
72.008904	95826.546875
107.050499	6093.850098
107.944702	6106.319824
109.029503	80067.320312
122.0373	32629.880859
123.045303	30275.140625
124.076797	24533.160156
134.050095	7073.459961
134.061096	159952.296875
135.045105	878359.125
150.056107	7324.470215
152.071701	860677.3125
177.895203	112479.601562
178.892593	35966.390625
179.034897	1807334.0
181.001297	7063.379883
195.906097	73840.867188
196.903397	16401.320312
201.291199	7320.470215
202.870193	9300.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113519
PEPMASS=196.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levodopa - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113519
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113519
SCANS=489
61.528599	4601.080078
67.298798	4770.959961
68.950203	4673.930176
72.009102	107480.898438
91.055496	5354.439941
107.050499	7970.120117
109.029602	71157.242188
122.037498	27734.810547
123.045303	28006.470703
124.077202	13983.450195
134.061203	154045.90625
135.045197	875213.5
150.056198	8592.400391
152.071793	807408.3125
173.487595	6309.299805
177.895203	122952.398438
178.892899	35426.738281
179.034897	1746847.0
181.001404	7592.660156
195.906006	65269.71875
196.776398	5172.109863
196.904007	18187.300781
201.287399	5916.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113520
PEPMASS=196.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levodopa - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113520
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113520
SCANS=490
59.619999	4597.209961
72.008904	99718.601562
75.353401	5204.410156
83.291298	4937.600098
83.422203	4716.600098
91.055496	4885.72998
107.050301	6534.680176
108.836899	4644.899902
109.022697	5813.609863
109.029503	69227.171875
122.037201	25813.640625
123.045197	29935.939453
124.076897	19813.539062
134.061096	158473.5
135.045105	877136.3125
152.071594	793187.1875
177.895203	126337.5
178.892899	38730.550781
179.034897	1729977.0
181.001999	6528.060059
188.605103	5727.509766
195.905899	69824.953125
196.904602	16175.219727
200.2034	4976.97998
201.289398	8526.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113522
PEPMASS=196.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levodopa - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113522
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113522
SCANS=491
59.944	4671.560059
61.956299	4437.439941
72.009102	97410.617188
87.252602	4315.870117
107.0504	9587.209961
109.029701	65789.960938
122.0373	26732.019531
123.044998	30543.880859
124.076897	17625.130859
134.049606	7651.529785
134.061295	148080.5
135.045197	812987.375
152.071793	772927.3125
177.895203	113851.296875
178.892807	40787.980469
179.035004	1646931.0
180.037704	5065.810059
181.001099	8553.219727
195.905899	77516.476562
196.903702	19413.240234
200.4711	5157.169922
201.289902	8813.05957
202.871796	9420.400391
206.7061	5093.180176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113525
PEPMASS=216.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Captopril - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113525
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113525
SCANS=492
72.061302	7866.330078
114.055901	16674870.0
114.065903	1222296.0
114.07	596026.1875
130.033096	518030.40625
130.045105	30526.0
138.091995	27130.609375
152.0728	11930.19043
170.082199	386252.40625
172.080399	12099.549805
182.082108	21314120.0
182.102097	837997.5
182.109894	663051.3125
216.070007	2265160.0
216.095505	77218.789062
216.106705	65276.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113527
PEPMASS=216.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Captopril - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113527
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113527
SCANS=493
65.072098	120224.296875
68.688202	138895.203125
70.542198	126837.898438
73.716797	123211.898438
87.045197	158525.703125
92.119598	134107.5
96.402496	123638.203125
114.055901	61252432.0
114.065903	4305466.0
114.07	2300757.0
130.033096	1487626.0
170.082001	1172172.0
182.082199	82479848.0
182.102097	3135785.0
182.110001	2575738.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113529
PEPMASS=216.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Captopril - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113529
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113529
SCANS=494
104.989601	224016.0
107.845596	226980.90625
114.055901	77781568.0
114.065903	5561390.0
114.07	2884466.0
130.033005	1733109.0
148.003494	212634.5
170.082397	1251663.0
182.082199	102075000.0
182.102005	4177149.0
182.110001	3153550.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113531
PEPMASS=216.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Captopril - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113531
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113531
SCANS=495
65.695099	211596.90625
81.8974	233378.703125
95.5858	220588.703125
104.086502	282678.8125
104.165298	236542.703125
105.048798	271436.09375
114.055901	33434500.0
114.065903	2394077.0
114.07	1199264.0
118.6036	232911.0
130.033096	750530.3125
170.023102	248672.703125
170.083893	482169.09375
171.435501	307434.8125
182.082199	45174888.0
182.101898	1754331.0
182.110107	1446546.0
207.159393	262737.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113533
PEPMASS=216.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Captopril - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113533
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113533
SCANS=496
55.666199	137123.296875
70.668297	140491.90625
98.163902	161137.40625
114.056	14287120.0
114.065903	1090494.0
130.033401	266304.0
170.083298	303436.90625
182.082199	19105100.0
182.102203	851783.3125
202.102493	415.720001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113535
PEPMASS=216.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Captopril - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113535
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113535
SCANS=497
55.0187	1399425.0
55.0219	275703.6875
64.757004	202399.40625
72.2145	209300.296875
114.056	42247980.0
114.066002	3098411.0
114.070099	1525774.0
120.082001	223395.296875
126.0923	2047906.0
130.033005	2131971.0
136.076599	841301.0
138.092407	1567492.0
152.0728	325865.90625
170.082199	3336713.0
175.449905	218578.90625
182.082306	31186290.0
182.102203	1251186.0
182.110199	935137.375
216.070099	2707492.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113537
PEPMASS=216.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Captopril - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113537
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113537
SCANS=498
53.823399	204966.40625
55.0187	1032026.0
108.045502	270031.90625
114.056	48300120.0
114.065903	3497577.0
114.070099	1750793.0
114.920303	212640.0
116.054398	387719.90625
120.081596	331195.5
126.0923	2344964.0
130.033096	2830167.0
136.076508	999362.625
136.087006	276101.09375
138.092407	1748594.0
150.352798	216298.203125
170.082306	3527048.0
173.497406	1144966.0
182.082306	39236968.0
182.102203	1537967.0
182.110001	1194316.0
194.018097	211049.296875
200.875793	203065.703125
216.070206	3744743.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113539
PEPMASS=216.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Captopril - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113539
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113539
SCANS=499
55.0187	665385.0
68.066399	201272.40625
69.531998	212054.0
72.983704	236086.796875
80.329002	196803.296875
98.0616	190589.5
114.056	41016000.0
114.066002	2956962.0
114.070099	1483244.0
126.092499	1969079.0
130.033096	2210953.0
136.076996	856088.375
138.092407	1527411.0
170.082306	3259820.0
173.498199	1079349.0
182.082306	33947320.0
182.102005	1366303.0
182.110596	1083079.0
202.101196	279.940002
216.070099	3165080.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113541
PEPMASS=216.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Captopril - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113541
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113541
SCANS=500
50.666698	196241.203125
55.018799	517055.90625
55.0215	226670.0
55.082901	182817.796875
61.698002	226931.703125
80.484802	186949.703125
84.9897	204148.296875
106.413902	229169.296875
114.055901	27690430.0
114.065903	2010305.0
114.07	993605.375
126.0923	1152935.0
130.033005	1721746.0
136.077698	532693.125
138.0923	935759.1875
146.047394	268334.6875
170.082108	2070440.0
181.969498	226794.0
182.082199	20453660.0
182.102005	796189.625
203.559006	272611.6875
216.070099	2153354.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113543
PEPMASS=216.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Captopril - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113543
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113543
SCANS=501
55.018799	544753.375
82.001801	172264.796875
84.201599	165031.5
91.646797	202745.796875
95.2686	173899.703125
95.569901	157281.296875
114.055901	18760790.0
114.066002	1636127.0
114.070198	668476.375
116.053398	218471.40625
117.321701	181777.203125
126.0924	713277.875
130.033096	932969.125
136.076599	474542.40625
138.092407	829087.3125
170.082108	1160145.0
182.082199	14057340.0
182.101395	626109.625
182.110107	501397.59375
202.112305	259892.0
216.070007	1355954.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113548
PEPMASS=216.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Captopril - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113548
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113548
SCANS=502
55.0187	393089.59375
57.0345	86132.1875
66.034698	71366.421875
66.771698	62398.269531
68.0504	84934.539062
79.841103	53408.480469
86.024803	71694.203125
108.045502	66348.9375
109.029297	80065.882812
110.061302	71141.710938
114.055901	17032110.0
120.081398	88207.609375
126.092499	848054.1875
130.033096	795720.875
136.076706	402032.0
138.0923	675606.875
139.066696	56380.351562
141.242996	54358.589844
152.072403	85777.976562
170.082306	1124863.0
182.082108	12160770.0
200.218002	59963.171875
201.290497	133734.5
202.872101	133122.09375
216.069901	852335.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113550
PEPMASS=216.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Captopril - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113550
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113550
SCANS=503
55.0187	415651.40625
57.034599	73578.039062
62.207699	67827.96875
64.737999	64374.941406
68.0504	95838.679688
90.587898	59374.308594
108.200897	66864.78125
114.055901	18251570.0
116.053703	166989.796875
120.0821	135841.59375
126.0924	945049.1875
130.033203	1053525.0
136.076706	469093.0
138.092407	690528.0
149.246094	64011.070312
152.071396	78690.898438
170.082306	1303416.0
182.082199	13538580.0
183.085098	106384.296875
201.287903	160954.203125
202.873795	166286.5
216.070206	1011427.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113552
PEPMASS=216.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Captopril - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113552
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113552
SCANS=504
55.0187	395616.0
55.604198	56839.550781
57.034199	78898.53125
68.050697	75524.921875
98.060799	68333.0
108.045303	105301.601562
109.029999	66106.609375
112.040802	58834.199219
114.055901	16809860.0
120.082199	80602.84375
126.0924	888760.125
129.775604	53331.410156
130.033203	749751.625
136.076706	406562.09375
138.0923	599098.6875
146.514404	51415.25
152.071899	63570.511719
153.019699	76233.71875
170.082199	1134354.0
173.483093	63406.410156
178.051102	74303.171875
182.082199	11644990.0
201.071198	92581.132812
202.872406	68691.390625
216.070099	713842.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113554
PEPMASS=216.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Captopril - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113554
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113554
SCANS=505
55.0187	328279.1875
55.4282	54204.25
57.034599	65083.839844
108.045303	89690.9375
109.029404	55664.320312
112.5401	60183.910156
114.055901	17155030.0
116.0541	132218.09375
120.081902	137436.0
121.029701	70945.703125
126.0924	844954.1875
130.033203	855869.875
136.076706	399892.5
138.0923	787360.125
152.072296	101900.703125
153.019897	81899.992188
154.108795	60138.199219
170.082306	1242506.0
178.051102	103310.703125
179.368195	60369.429688
182.082199	12183240.0
201.070297	65417.859375
201.290604	82564.351562
202.871597	64378.011719
216.070099	845740.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113556
PEPMASS=216.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Captopril - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113556
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113556
SCANS=506
55.018799	344993.3125
66.034798	60150.660156
68.050499	102118.296875
68.4282	50570.0
71.766296	48467.660156
108.045998	94388.171875
114.055901	14960680.0
116.053703	74834.703125
120.082298	64436.671875
126.084198	57335.289062
126.092499	712247.875
130.033096	761749.5
134.060806	62168.289062
136.076599	353611.8125
138.092499	659087.5
152.072098	72629.242188
159.767899	48559.539062
170.082306	948088.375
173.502304	61686.980469
178.0504	198886.703125
182.082199	10050130.0
183.087799	60086.519531
201.288498	143882.59375
202.873093	135017.203125
216.070007	758133.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113559
PEPMASS=216.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Captopril - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113559
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113559
SCANS=507
54.061199	48668.398438
64.930397	47680.859375
76.357597	48163.429688
114.055901	23323980.0
130.033203	471050.3125
134.629593	52022.789062
151.181107	50456.109375
170.082397	329550.0
182.082108	29611210.0
182.760895	60417.300781
183.085693	70735.890625
201.288696	157310.296875
202.873001	146050.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113561
PEPMASS=216.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Captopril - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113561
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113561
SCANS=508
56.5285	48398.0
70.652298	44557.859375
113.720802	58684.25
114.055901	24969190.0
114.393204	51618.011719
130.033203	554348.6875
170.082001	369253.5
181.406204	95380.34375
182.082108	31872270.0
182.760803	52989.199219
183.085495	139305.09375
201.288498	148068.703125
202.873398	121311.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113563
PEPMASS=216.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Captopril - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113563
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113563
SCANS=509
66.156197	61031.691406
72.980698	63269.089844
97.139702	58345.308594
98.670601	95701.226562
98.736801	65372.480469
103.8545	67175.90625
106.207397	70126.09375
114.055901	26505670.0
130.033295	469691.40625
146.594604	72931.742188
170.082199	378003.3125
182.082199	32380500.0
183.085403	121800.398438
201.289505	175119.203125
202.871994	171593.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113564
PEPMASS=216.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Captopril - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113564
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113564
SCANS=510
56.122799	63385.730469
62.146198	68586.773438
65.270699	61689.96875
66.4972	74410.023438
68.1175	66536.078125
81.533699	70292.9375
95.459297	62077.871094
114.056099	26969190.0
130.033203	611254.875
150.645599	63682.410156
170.082306	363794.5
178.050797	73423.476562
182.082199	33408050.0
183.086395	101871.0
201.291107	100715.796875
202.871902	132053.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113566
PEPMASS=216.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Captopril - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
INCHIAUX=FAKRSMQSSFJEIM-RQJHMYQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113566
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113566
SCANS=511
65.674797	70812.710938
114.055901	24091110.0
130.033203	469761.1875
139.883606	69902.976562
143.060303	56049.53125
170.082199	323074.6875
173.485199	75653.523438
178.050995	96577.09375
182.082108	29860350.0
183.085098	74259.28125
201.070908	94412.25
201.291901	123711.5
202.870895	112586.0
208.961594	63567.691406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113568
PEPMASS=220.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acetazolamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113568
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113568
SCANS=512
57.975498	166497.703125
57.979198	30831.220703
62.196899	4345.470215
63.962502	7445.189941
70.055496	3446.540039
72.986298	94066.609375
72.991402	13914.25
73.669998	3573.870117
77.965302	222031.59375
77.971001	27995.679688
79.981102	63624.960938
83.0186	103823.296875
83.024902	3250244.0
83.031097	394324.0
83.033897	123462.203125
85.517097	3428.209961
90.592499	3887.27002
97.982101	8585.990234
104.976196	13944.030273
115.008301	344269.59375
115.018402	27117.189453
115.022499	11064.910156
115.992203	125400.398438
116.002502	10209.94043
119.987297	20915.820312
126.031303	8295.919922
136.948395	40187.320312
142.007996	463935.8125
142.021698	26821.669922
142.027695	15737.620117
156.994705	3598.709961
157.018906	84334.640625
158.002899	54681.140625
174.455704	5404.720215
178.970306	96611.046875
191.670807	3817.120117
220.980896	2709801.0
221.006897	96071.59375
221.018707	85344.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113571
PEPMASS=220.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acetazolamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113571
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113571
SCANS=513
57.975498	732578.125
59.6003	129544.703125
66.537102	123413.898438
72.986298	438790.0
72.990601	231532.796875
77.965302	1234134.0
79.981201	235905.09375
83.0186	622729.1875
83.024902	20541120.0
83.031097	2393619.0
83.033897	695744.125
83.420502	122764.296875
89.815498	129531.0
115.008301	2592377.0
115.018097	183374.703125
115.9925	731862.125
119.987602	166887.5
133.638199	119786.796875
136.948593	265610.8125
142.007996	2582049.0
157.019104	498681.6875
158.004395	238306.90625
178.970306	614321.875
220.981094	688916.125
221.259903	153183.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113573
PEPMASS=220.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acetazolamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113573
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113573
SCANS=514
55.474098	218978.296875
57.9758	318421.5
77.788597	188204.796875
77.965698	419279.1875
82.512901	189387.703125
83.024902	9617171.0
83.031097	1135809.0
112.909103	249541.90625
115.008301	842979.1875
142.007996	1153459.0
157.020203	313460.90625
159.585297	249365.296875
173.496994	942300.5
220.9814	401224.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113575
PEPMASS=220.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acetazolamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113575
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113575
SCANS=515
57.975498	166497.703125
57.979198	30831.220703
62.196899	4345.470215
63.962502	7445.189941
70.055496	3446.540039
72.986298	94066.609375
72.991402	13914.25
73.669998	3573.870117
77.965302	222031.59375
77.971001	27995.679688
79.981102	63624.960938
83.0186	103823.296875
83.024902	3250244.0
83.031097	394324.0
83.033897	123462.203125
85.517097	3428.209961
90.592499	3887.27002
97.982101	8585.990234
104.976196	13944.030273
115.008301	344269.59375
115.018402	27117.189453
115.022499	11064.910156
115.992203	125400.398438
116.002502	10209.94043
119.987297	20915.820312
126.031303	8295.919922
136.948395	40187.320312
142.007996	463935.8125
142.021698	26821.669922
142.027695	15737.620117
156.994705	3598.709961
157.018906	84334.640625
158.002899	54681.140625
174.455704	5404.720215
178.970306	96611.046875
191.670807	3817.120117
220.980896	2709801.0
221.006897	96071.59375
221.018707	85344.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113577
PEPMASS=220.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acetazolamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113577
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113577
SCANS=516
57.975498	732578.125
59.6003	129544.703125
66.537102	123413.898438
72.986298	438790.0
72.990601	231532.796875
77.965302	1234134.0
79.981201	235905.09375
83.0186	622729.1875
83.024902	20541120.0
83.031097	2393619.0
83.033897	695744.125
83.420502	122764.296875
89.815498	129531.0
115.008301	2592377.0
115.018097	183374.703125
115.9925	731862.125
119.987602	166887.5
133.638199	119786.796875
136.948593	265610.8125
142.007996	2582049.0
157.019104	498681.6875
158.004395	238306.90625
178.970306	614321.875
220.981094	688916.125
221.259903	153183.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113579
PEPMASS=220.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acetazolamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113579
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113579
SCANS=517
55.474098	218978.296875
57.9758	318421.5
77.788597	188204.796875
77.965698	419279.1875
82.512901	189387.703125
83.024902	9617171.0
83.031097	1135809.0
112.909103	249541.90625
115.008301	842979.1875
142.007996	1153459.0
157.020203	313460.90625
159.585297	249365.296875
173.496994	942300.5
220.9814	401224.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113581
PEPMASS=220.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acetazolamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113581
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113581
SCANS=518
57.971901	807752.875
57.975498	22523580.0
57.979099	4073404.0
57.980999	933907.1875
61.970402	6222741.0
61.974499	1055157.0
61.976398	199947.796875
63.9622	2145092.0
63.966499	348863.5
65.826401	90316.546875
66.009903	132210.203125
68.001297	379039.5
72.986298	1026582.0
72.991501	204013.59375
77.965302	659161.125
79.975197	368908.90625
79.980904	11402180.0
79.9869	1361534.0
79.989601	465781.6875
83.0186	1504128.0
83.024902	47298832.0
83.031097	5523754.0
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115.0084	340116.09375
115.992302	407869.09375
121.142403	90315.453125
142.008102	555198.375
143.118393	96814.6875
163.704407	116656.296875
173.520599	323307.8125
182.259399	98938.382812
220.981003	18979540.0
221.006805	695306.5
221.018494	539198.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113584
PEPMASS=220.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acetazolamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113584
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113584
SCANS=519
50.382599	181571.90625
57.975498	28296300.0
57.979099	5050348.0
57.980999	1025861.0
61.970402	7790513.0
61.9744	1273961.0
63.9622	2720764.0
63.966301	406830.6875
68.001602	419888.59375
72.986298	974943.625
77.965302	1047478.0
79.980904	14968300.0
79.9869	1777743.0
83.0186	1918611.0
83.024902	58836960.0
83.031097	6639903.0
83.033897	2130881.0
108.439697	203653.296875
115.009003	266389.0
115.992104	609017.125
142.007996	675901.875
220.980896	22173320.0
221.007004	698308.5
221.018097	734723.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113586
PEPMASS=220.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acetazolamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113586
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113586
SCANS=520
57.972	1108486.0
57.975498	28853840.0
57.979099	5287997.0
57.980999	1185085.0
61.970402	8028247.0
61.9744	1282298.0
63.9622	2270113.0
66.009697	258664.0
68.001701	378081.3125
72.986298	1144507.0
77.965401	903481.875
79.980904	15550280.0
79.9869	1754055.0
79.9897	588477.3125
83.0186	1903481.0
83.024902	61416088.0
83.031097	6906845.0
83.033897	2149552.0
84.6576	264983.8125
115.0084	439344.0
115.993103	435134.8125
142.007797	746675.8125
188.526306	233854.796875
220.980896	24635090.0
221.0186	768720.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113588
PEPMASS=220.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acetazolamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113588
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113588
SCANS=521
57.971901	651292.6875
57.975498	20419130.0
57.979099	3752135.0
57.9809	775798.375
61.970402	5567595.0
61.9744	957544.6875
62.735802	191195.203125
63.9622	1727515.0
71.652199	229721.59375
72.709602	248188.0
72.986298	1020881.0
77.965401	670320.6875
79.980904	11583660.0
79.9869	1403413.0
83.0186	1492422.0
83.024902	44976640.0
83.031097	5332046.0
83.033897	1523749.0
99.244598	227031.796875
115.008797	275735.8125
115.992699	362857.59375
142.009003	543578.1875
220.980896	17413760.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113590
PEPMASS=220.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acetazolamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113590
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113590
SCANS=522
50.4557	127305.796875
57.971901	457110.6875
57.975498	13976070.0
57.979198	2506002.0
57.980999	556685.625
58.708401	131829.203125
61.970402	3572138.0
61.974499	664249.8125
63.9622	1231762.0
68.0019	141339.09375
68.956902	160346.40625
72.986298	569236.0
77.965302	463662.5
79.980904	6827949.0
79.9869	786183.1875
83.0186	914494.875
83.024902	29196490.0
83.031097	3396391.0
83.033897	962784.5
104.394798	138688.796875
115.008499	225273.09375
115.992699	287544.6875
142.008606	340093.0
172.268295	167209.59375
173.517303	823184.3125
220.980896	12069170.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113592
PEPMASS=220.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acetazolamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113592
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113592
SCANS=523
57.975601	55391672.0
61.970402	12646190.0
63.962299	3981310.0
64.453499	312216.3125
66.009804	403049.0
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68.001602	1222487.0
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83.024902	134188600.0
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115.008598	987541.6875
115.9925	954566.3125
122.755699	317193.5
142.007904	1606399.0
173.5065	651639.6875
198.309402	352473.90625
201.071396	503346.1875
201.288498	510193.8125
202.873398	577110.125
212.531097	322747.90625
220.980698	41995912.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113595
PEPMASS=220.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acetazolamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113595
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113595
SCANS=524
51.3866	322461.0
57.975601	57793832.0
61.970402	14215760.0
61.9743	573787.8125
63.962299	4517903.0
66.009399	392334.8125
68.001503	1170555.0
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83.024902	134782400.0
115.008003	807093.625
115.992401	1038980.0
142.007996	1565243.0
177.030594	308475.8125
201.289795	392071.8125
202.872498	441418.1875
220.980698	43109248.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113597
PEPMASS=220.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acetazolamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113597
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113597
SCANS=525
57.975399	48804832.0
61.970299	11697510.0
63.9589	332099.40625
63.9622	4156848.0
68.001404	1339019.0
72.986298	2634551.0
77.965302	1484113.0
79.980904	27882360.0
83.024803	119498000.0
93.896004	245665.0
115.008301	908166.3125
115.992203	904777.1875
124.213699	248592.59375
142.007797	1802011.0
161.601303	257849.59375
173.484497	563256.875
174.888306	252695.40625
201.295197	293887.5
220.980698	43438272.0
222.762802	255554.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113599
PEPMASS=220.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acetazolamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113599
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113599
SCANS=526
50.054798	264022.3125
57.975399	44762980.0
61.970299	11964300.0
63.9622	3607246.0
66.009399	380153.1875
68.001297	1135414.0
71.940002	263762.6875
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83.024803	110137200.0
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111.701599	287026.3125
115.008102	619232.625
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123.534401	298067.8125
142.007599	1042866.0
173.506195	619835.3125
180.372696	275907.40625
201.289398	728187.375
202.873398	654449.3125
203.247604	274376.5
203.990204	292612.09375
220.980698	34669000.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113601
PEPMASS=220.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acetazolamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113601
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113601
SCANS=527
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83.025002	113915400.0
86.6884	246486.703125
108.995102	211606.5
115.008301	554363.3125
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118.180099	227099.296875
119.6166	254156.0
136.948105	294790.5
142.008102	1487916.0
169.542496	243350.296875
173.500397	354627.6875
201.288696	587668.625
202.871399	464613.8125
220.980698	37156600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113604
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acetazolamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113604
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113604
SCANS=528
57.975399	864027.875
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79.980698	846248.8125
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102.544098	343335.8125
114.999001	397302.1875
115.008102	3606533.0
115.992104	990910.375
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138.519608	347043.40625
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157.019302	973461.875
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178.969696	839741.125
197.565796	388826.6875
201.070908	388476.6875
201.287399	550032.3125
202.874893	647173.1875
220.981003	293572.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113609
PEPMASS=220.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acetazolamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113609
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113609
SCANS=529
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72.986504	722951.375
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136.948196	1207687.0
142.007797	4880305.0
157.018707	678482.5
178.969803	746980.125
201.287994	1022401.0
202.874298	1111356.0
220.978897	658230.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113611
PEPMASS=220.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acetazolamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113611
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113611
SCANS=530
57.975399	834280.375
72.986298	822780.8125
77.965202	1978883.0
79.981003	540563.1875
83.024696	31186240.0
105.821404	237739.09375
107.4533	275085.40625
109.461899	288886.6875
115.008102	2941277.0
115.992104	844043.625
119.987198	265132.09375
125.292	279773.8125
136.948502	1089043.0
142.007797	4357568.0
157.019608	725246.3125
158.003403	491635.1875
165.868607	236266.296875
173.485199	700965.375
178.970505	811954.6875
201.070206	375137.59375
201.290695	351779.6875
202.872192	355300.59375
220.982697	417205.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113612
PEPMASS=220.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acetazolamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113612
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113612
SCANS=531
56.159599	244235.703125
57.975601	679047.3125
58.677799	236425.40625
62.8922	241268.0
72.986504	404679.40625
77.965202	1458726.0
79.980904	356768.3125
83.024696	27078250.0
115.008202	2694535.0
115.992302	937837.625
119.987099	279966.6875
136.948196	862004.6875
142.007797	3661916.0
157.019501	677443.125
158.003693	308192.40625
173.506393	522456.8125
178.969894	1001299.0
201.071106	417045.6875
201.2901	926798.8125
202.872299	977880.375
220.980301	579416.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113613
PEPMASS=220.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acetazolamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/c1nnc(s1)S(=O)(=O)N)/O
INCHI=InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
INCHIAUX=BZKPWHYZMXOIDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113613
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113613
SCANS=532
57.975601	602673.125
59.133598	221351.40625
72.986504	910794.3125
77.965401	1366545.0
79.981003	697138.8125
83.024902	33554150.0
90.139801	235712.796875
114.999001	396304.3125
115.008301	3049849.0
115.992401	1006511.0
136.948502	904192.6875
142.007904	4020336.0
157.019196	990520.125
158.004105	494130.8125
178.970596	901950.1875
201.070099	341937.90625
201.290894	693432.6875
202.871307	549670.125
203.543396	259015.203125
220.980194	356774.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113616
PEPMASS=328.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine Cyclophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113616
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113616
SCANS=533
96.969597	219910.0
107.036102	1642137.0
107.045197	244945.203125
134.046997	72987392.0
134.059799	4819016.0
134.064896	2498075.0
135.050903	307282.90625
162.981903	137084.203125
164.996597	146294.09375
167.753906	115443.296875
173.522003	261184.296875
174.980499	179757.703125
192.990494	1892028.0
201.463806	129422.203125
202.102097	451.859985
219.786194	124755.898438
232.702194	151384.796875
289.612488	127405.5
299.869904	171298.296875
309.877808	130749.898438
328.044403	197963.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113618
PEPMASS=328.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine Cyclophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113618
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113618
SCANS=534
89.327103	87489.171875
96.969902	98690.539062
107.036102	1720202.0
110.222801	128073.5
134.046997	86299920.0
134.059799	5724405.0
134.064896	2890054.0
173.498398	1376634.0
174.980606	284995.5
184.350998	153424.90625
188.049194	176613.90625
192.990707	2253312.0
202.1026	521.700012
328.046295	263156.90625
328.091797	183938.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113620
PEPMASS=328.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine Cyclophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113620
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113620
SCANS=535
86.444199	105323.203125
89.252098	158317.703125
89.637604	105594.203125
96.9701	154890.59375
107.036102	1673553.0
107.942703	165551.59375
115.041298	167909.0
115.205299	164586.0
134.046997	82566544.0
134.059799	5458484.0
134.065002	2633382.0
135.051605	288511.59375
140.810699	179276.59375
174.981705	269564.3125
192.990601	1923023.0
202.1017	418.5
212.937302	223639.296875
239.267807	224005.296875
266.110687	243791.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113622
PEPMASS=328.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine Cyclophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113622
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113622
SCANS=536
99.333	111039.398438
99.530197	85079.710938
104.610001	107158.601562
107.036598	246216.09375
107.786499	100808.898438
115.9077	111369.5
133.001801	125048.101562
134.046997	12267880.0
134.059906	731322.375
145.908005	113021.5
151.343307	130043.296875
173.498199	1116321.0
192.991898	310166.90625
202.102005	557.780029
216.740204	162407.796875
295.762604	172304.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113624
PEPMASS=328.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine Cyclophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113624
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113624
SCANS=537
85.772301	3895.830078
93.336998	3914.97998
93.741798	3778.97998
96.415802	4326.899902
107.036102	26366.519531
110.892799	5212.580078
115.886703	5351.189941
134.046997	1307575.0
134.059799	88880.710938
134.064896	44088.820312
134.123596	5804.540039
144.287399	5975.720215
170.337708	7085.540039
181.490494	6965.97998
192.990601	39924.070312
193.008301	10467.889648
202.102097	553.72998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113627
PEPMASS=328.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine Cyclophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113627
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113627
SCANS=538
58.772202	164973.796875
62.964298	214117.0
78.953201	836829.8125
78.958801	24439170.0
78.964699	2930866.0
78.9673	973118.8125
80.974899	263367.1875
91.952797	185411.0
92.0252	894874.3125
96.969299	1658451.0
98.996902	159112.90625
107.036102	4693305.0
134.047104	84629640.0
134.059906	4851289.0
134.064896	2932824.0
134.985306	1240353.0
135.052002	225145.90625
135.061905	180934.703125
173.523193	161699.09375
192.990494	639023.8125
273.216003	162888.203125
328.045593	21108650.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113630
PEPMASS=328.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine Cyclophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113630
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113630
SCANS=539
55.433399	175659.5
62.964298	396122.8125
78.5373	186817.296875
78.953102	993807.8125
78.958801	30341270.0
78.964699	3627327.0
78.9673	1061394.0
80.9748	367551.5
91.514503	201490.5
92.025299	1159840.0
96.969498	1658070.0
107.036201	6013297.0
134.047104	95550392.0
134.059906	5310396.0
134.064804	3103386.0
134.985107	1521835.0
135.051895	229230.296875
192.990494	589713.1875
328.045685	22733620.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113633
PEPMASS=328.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine Cyclophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113633
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113633
SCANS=540
51.4282	169201.203125
52.017399	203284.90625
58.2006	175712.0
60.1385	170216.5
65.081001	202031.59375
67.549301	180402.296875
78.953003	939226.625
78.958801	29272130.0
78.9646	3454642.0
78.9673	1105494.0
80.974701	243555.0
92.025299	945588.0
96.969398	1728514.0
107.036201	5780392.0
134.047104	100395800.0
134.059906	5467417.0
134.064804	3447188.0
134.985107	1535071.0
149.115402	197347.09375
192.990906	801017.625
328.045593	24746740.0
329.047791	286451.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113635
PEPMASS=328.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine Cyclophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113635
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113635
SCANS=541
51.663502	182806.0
62.964298	304379.09375
72.404297	213686.59375
78.953102	1014827.0
78.958801	29745640.0
78.9646	3621890.0
78.9673	1133409.0
90.146896	223667.296875
92.0252	1084602.0
96.969299	1927736.0
98.776703	196095.296875
107.036102	5534312.0
109.348099	216622.09375
134.046997	103377104.0
134.059906	5928348.0
134.064804	3340067.0
134.985306	1537967.0
135.051804	320474.1875
144.603607	191707.59375
160.201904	218183.5
174.980698	232377.5
192.990494	804688.6875
194.732697	213659.59375
256.712006	198472.90625
268.121094	211924.0
328.045593	23189490.0
329.049591	273440.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113638
PEPMASS=328.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine Cyclophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113638
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113638
SCANS=542
78.958801	19250250.0
78.964699	2257925.0
78.9674	807080.8125
92.0252	623275.875
92.636299	208477.796875
96.969398	1249576.0
107.036201	3500899.0
119.898903	248735.09375
134.047104	64904032.0
134.059998	3821043.0
134.065002	2139941.0
134.985306	1006236.0
153.229996	212435.703125
192.990799	553278.0
267.275787	259307.703125
278.932312	213283.90625
328.045685	14611940.0
329.050903	346537.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113640
PEPMASS=328.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine Cyclophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113640
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113640
SCANS=543
62.9641	105789.703125
65.014397	60078.339844
68.025299	53638.230469
70.701302	47972.890625
78.9589	16518300.0
80.974503	196997.296875
92.025299	557790.125
96.969398	1055086.0
103.225601	49892.578125
107.036301	3070565.0
108.039597	60693.710938
118.587196	47775.261719
120.970001	100306.101562
127.875504	75533.546875
133.620193	61047.171875
134.047195	51356040.0
134.985199	711062.8125
135.050598	673201.375
162.980606	79115.921875
174.979904	68774.070312
192.990494	486211.3125
201.289993	73966.773438
202.872803	80400.921875
328.045197	22552100.0
329.047699	712712.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113643
PEPMASS=328.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine Cyclophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113643
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113643
SCANS=544
53.289299	81725.4375
56.6539	64982.378906
56.8475	69930.898438
59.074501	79746.960938
62.9641	93163.710938
78.9589	18282840.0
80.528397	71724.210938
80.974503	227045.796875
92.025299	583740.375
96.969398	1191611.0
107.036301	3031631.0
120.969902	101492.296875
134.047195	57103872.0
134.985199	852902.8125
135.050507	553233.375
163.414093	73658.820312
192.990494	612143.3125
328.045288	26894320.0
329.047089	939928.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113645
PEPMASS=328.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine Cyclophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113645
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113645
SCANS=545
78.9589	16111550.0
80.974098	118929.796875
89.7313	102559.898438
92.025299	538770.375
96.969398	903962.875
107.036201	2709236.0
120.969498	110852.703125
124.0373	99106.71875
134.047195	50352872.0
134.985001	624548.375
135.050598	579993.0
173.484207	181463.5
192.990494	511783.0
201.292007	147851.5
328.04541	24133250.0
329.048187	682398.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113647
PEPMASS=328.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine Cyclophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113647
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113647
SCANS=546
78.9589	12397930.0
80.974403	166384.59375
83.895203	110617.296875
92.0252	470058.59375
92.890099	90430.757812
96.969299	732732.875
107.036301	2197534.0
133.6203	115870.296875
134.047195	38931980.0
134.985107	521374.59375
135.005493	89950.09375
135.050507	515360.59375
192.990707	445819.1875
201.289001	180858.90625
202.873093	178681.0
295.615692	101245.0
328.045502	19598620.0
329.049011	576721.375
336.339905	102999.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113650
PEPMASS=328.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine Cyclophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113650
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113650
SCANS=547
61.262199	74034.757812
72.106598	71778.382812
78.9589	6163943.0
87.818802	66815.132812
92.0252	213445.40625
96.969398	395044.40625
107.036301	942627.5
134.047195	21199260.0
134.985306	314853.0
135.050507	216766.796875
192.991302	227647.90625
201.070999	85423.859375
308.225586	76663.320312
322.260712	94606.3125
328.04541	9386206.0
329.047485	409584.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113652
PEPMASS=328.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine Cyclophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113652
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113652
SCANS=548
91.318497	14268.730469
96.9692	79914.429688
105.209999	16714.150391
107.036201	900738.0
107.226402	18079.259766
133.6203	86691.539062
134.047104	39289040.0
134.4758	84842.671875
134.985001	40003.609375
146.860794	22804.279297
162.980103	67426.609375
164.996201	26022.369141
174.980103	96440.851562
192.990799	1160967.0
201.070694	28865.890625
201.288605	71408.179688
202.872604	69297.507812
223.378601	28137.330078
230.0672	36719.761719
241.070404	29842.820312
248.205399	28232.820312
328.045898	352587.8125
329.048706	3130132.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113655
PEPMASS=328.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine Cyclophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113655
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113655
SCANS=549
107.0299	68932.773438
107.036201	969411.8125
121.493599	82108.929688
133.619797	141853.0
134.047104	42627088.0
134.476807	81601.640625
134.694504	83206.21875
135.0504	375836.0
147.243393	93852.34375
150.490799	83521.757812
151.1427	84723.617188
173.485001	185974.40625
174.980804	108920.601562
192.990707	1347948.0
201.2883	316711.3125
202.8741	321637.8125
293.050598	98702.328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113657
PEPMASS=328.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine Cyclophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113657
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113657
SCANS=550
89.488098	36259.910156
99.858101	41882.96875
107.035896	148131.40625
134.046997	8271460.0
135.050598	93802.328125
189.022598	68739.109375
192.990707	108249.703125
201.071793	146227.703125
214.463104	87702.523438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113659
PEPMASS=328.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine Cyclophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C([C@@H]4[C@H](O3)COP(=O)(O4)O)O)N
INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
INCHIAUX=IVOMOUWHDPKRLL-HMEJCUHCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113659
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113659
SCANS=551
101.742203	9734.330078
107.036102	26093.050781
120.039001	12077.379883
125.513702	10670.849609
130.921295	12146.650391
134.046997	1195183.0
135.050705	20084.429688
173.502899	17519.589844
192.990799	41620.089844
201.070999	25676.550781
201.289505	47601.25
202.871597	44592.589844
264.307892	16261.360352
283.503601	14745.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113661
PEPMASS=439.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Triamcinolone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O
INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113661
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113661
SCANS=552
173.492905	103319.296875
202.102203	424.720001
325.145996	1103553.0
345.151703	9434434.0
346.156097	411718.5
363.161896	25242190.0
364.165588	1152189.0
375.162292	575070.375
393.172607	119902304.0
394.175812	7070354.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113664
PEPMASS=439.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Triamcinolone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O
INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113664
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113664
SCANS=553
122.175102	321746.09375
146.215607	525881.625
162.572693	436824.0
182.598907	483757.8125
189.898407	407259.3125
202.102097	403.109985
254.047699	522094.59375
325.147095	1638786.0
345.112305	681644.875
345.152802	10004450.0
346.156311	865595.8125
358.639709	525770.625
363.161713	39770780.0
364.16571	2292309.0
375.161987	1980580.0
393.172607	443762112.0
394.175812	21719460.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113666
PEPMASS=439.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Triamcinolone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O
INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113666
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113666
SCANS=554
146.240295	506277.8125
157.897095	393924.59375
179.010803	454174.5
180.372696	479929.1875
278.588989	503726.40625
325.146301	1156590.0
345.152191	9462190.0
363.161896	37551760.0
364.166199	2688128.0
393.172607	429203296.0
394.175903	19092570.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113669
PEPMASS=439.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Triamcinolone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O
INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113669
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113669
SCANS=555
173.520996	989429.375
193.536102	397022.90625
202.102402	430.679993
213.728897	375248.1875
261.588989	401337.59375
331.614014	443472.1875
345.152893	4342534.0
363.161987	16714950.0
364.164886	1657193.0
393.172699	212079008.0
394.175812	9678852.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113671
PEPMASS=439.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Triamcinolone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O
INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113671
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113671
SCANS=556
115.035698	150474.796875
156.699203	234667.0
173.495407	509607.59375
182.686707	216845.90625
202.102005	450.549988
223.936096	202925.203125
252.104507	232720.203125
296.6539	222847.203125
307.930908	216939.90625
345.15329	1219115.0
363.162201	4964901.0
364.167694	401863.59375
393.172699	65082240.0
394.175903	3339982.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113673
PEPMASS=393.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Triamcinolone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O
INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113673
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113673
SCANS=557
57.034599	14249.110352
59.013901	19488.029297
67.194504	7775.549805
69.034599	17482.169922
71.013603	107355.296875
71.018402	14292.490234
73.029198	95245.96875
79.055099	9011.919922
81.034798	10572.150391
83.050201	22396.970703
85.029099	41179.910156
87.009201	9537.099609
91.055397	8647.910156
93.034302	52279.519531
95.049896	56309.96875
97.029701	14581.959961
99.045303	10670.299805
106.042297	31018.189453
107.050003	71055.773438
108.022102	13659.169922
109.029099	27448.560547
109.066299	19836.460938
111.044899	50133.171875
112.985603	9783.009766
114.242302	7895.220215
119.050003	108966.5
120.0578	48623.640625
121.030197	16995.109375
121.065598	580272.625
121.076302	39675.769531
121.0811	24684.310547
122.037102	57677.109375
122.069	9061.700195
123.044899	344107.59375
123.056	20767.820312
123.082397	15837.549805
125.060303	24521.259766
130.042206	42747.589844
131.049896	37274.359375
133.065796	184238.703125
134.037094	16503.849609
135.044907	49470.328125
135.082306	18569.869141
136.052902	14330.969727
137.060699	55385.441406
143.050201	77734.21875
144.057907	63952.550781
145.030304	14859.44043
145.065598	157743.90625
146.037094	24760.320312
146.222	12295.780273
147.045105	52423.890625
147.081406	97120.039062
148.052505	45245.808594
149.060501	149347.90625
149.075104	11122.790039
151.076202	29083.429688
156.058105	16929.080078
157.065704	104298.101562
158.037292	28983.529297
158.073395	75920.53125
159.044907	53924.179688
159.081299	71036.789062
160.052704	75907.140625
161.060699	154435.40625
162.032806	13850.990234
162.068207	9977.469727
163.041107	14887.44043
163.076401	58042.871094
165.055893	21873.279297
167.051193	8889.219727
169.067307	19083.869141
171.045197	174340.40625
171.081207	55668.050781
172.052795	73393.226562
173.025299	13630.55957
173.060699	130718.898438
173.097198	27095.689453
174.032196	375623.90625
174.050201	12469.820312
174.069305	17633.679688
175.039902	144720.90625
175.058701	11279.290039
175.076294	121153.398438
176.047104	25627.910156
176.084396	13143.0
177.056396	9379.839844
178.0634	248151.296875
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191.051102	26842.5
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193.067307	11438.040039
194.074097	20094.039062
195.081406	46991.589844
197.0616	9932.870117
197.097107	56260.179688
199.076401	38936.03125
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255.102295	8991.540039
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292.110809	216824.5
293.117493	31587.210938
294.09021	63678.949219
294.126007	17495.970703
295.097412	42225.519531
295.135406	21368.179688
297.11911	9004.950195
297.150787	73662.046875
298.120697	10488.339844
307.134613	202487.796875
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310.121185	527118.8125
311.124298	24438.869141
313.144989	58567.75
317.158386	9978.139648
317.55069	9103.540039
321.1138	14539.530273
322.120911	39678.410156
325.144592	2475679.0
326.148285	91162.15625
327.145508	14015.570312
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355.1539	14364.400391
363.161896	171375.90625
375.161713	31894.289062
375.212585	8720.589844
393.173492	10534.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113676
PEPMASS=393.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Triamcinolone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O
INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113676
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113676
SCANS=558
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275.107513	28906.919922
276.079407	122260.703125
276.114502	18492.230469
277.087189	358565.59375
277.12439	41613.070312
279.107208	16329.94043
279.139313	56681.128906
281.1185	115947.796875
281.154999	20569.789062
282.12619	86808.648438
283.134308	43856.46875
289.124786	26643.820312
291.10321	215661.203125
292.110687	241809.203125
293.083405	9520.959961
293.118591	29982.589844
294.090088	67615.023438
295.098389	37154.429688
295.133209	14804.209961
297.150299	80625.070312
298.122009	10227.410156
307.134399	192376.59375
309.113495	156384.59375
309.153809	13210.339844
310.121307	550356.375
311.127411	20432.779297
313.144409	63248.75
317.15799	15120.429688
322.120789	39302.261719
325.144714	2595982.0
325.213593	64014.449219
326.148102	84674.429688
327.1409	22774.279297
329.120514	45984.960938
337.144714	187472.703125
345.151001	3981731.0
345.226715	97871.789062
346.15451	148443.90625
355.157013	13755.679688
363.161407	165634.40625
375.162109	27637.0
393.171692	10942.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113678
PEPMASS=393.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Triamcinolone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O
INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113678
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113678
SCANS=559
60.7742	8091.02002
68.995796	10359.799805
69.714798	7212.810059
71.013901	18585.900391
73.029701	18234.150391
73.576202	7274.959961
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107.050697	8934.320312
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111.045998	15896.769531
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119.050499	20383.320312
121.065697	103220.0
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131.050903	10565.570312
133.065796	40914.78125
135.0457	8706.919922
143.050003	13320.459961
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146.238205	15014.620117
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149.061295	18522.060547
157.065796	17448.609375
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179.071594	9193.209961
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186.068695	23942.470703
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195.082108	10618.879883
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203.072403	10930.200195
204.079803	15015.580078
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211.077698	8619.0
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221.097595	15149.759766
224.085007	14700.950195
225.091705	19535.089844
232.089798	9313.879883
233.096603	9892.030273
235.1129	21330.779297
237.092499	40788.308594
238.101501	14524.429688
239.107407	21922.960938
241.1241	21646.619141
249.092407	21520.589844
251.108505	13079.700195
253.121994	11476.860352
263.108612	18277.289062
265.124786	12893.679688
276.080414	26169.669922
277.087402	58744.839844
281.120911	18542.560547
282.127899	16244.480469
291.102997	38538.339844
292.110992	46469.679688
294.091614	12150.860352
297.150085	11449.980469
307.133209	30756.769531
309.115906	20726.900391
310.121613	74010.5
325.144714	381252.59375
326.147705	12777.80957
337.146912	29229.830078
345.151093	675328.125
346.156586	18180.880859
363.161713	31537.310547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113681
PEPMASS=393.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Triamcinolone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O
INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
INCHIAUX=GFNANZIMVAIWHM-OBYCQNJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113681
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113681
SCANS=560
57.324799	8168.220215
59.013901	20746.769531
71.013802	95395.273438
73.029404	85206.09375
81.034401	11924.389648
83.050102	15357.410156
85.029404	36109.28125
88.448196	8821.769531
90.1325	9605.900391
93.034302	24653.410156
95.050201	30639.759766
97.029297	10465.040039
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111.045403	39474.878906
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120.057999	33700.320312
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148.052994	30459.140625
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161.060806	116256.203125
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294.122894	13831.94043
295.096588	55892.230469
295.134186	32772.261719
297.149414	129307.898438
298.120514	19151.060547
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310.120911	901162.0
311.124512	69450.882812
313.144196	92051.789062
317.156097	16082.410156
322.120514	57123.800781
323.127197	11413.580078
325.144592	4191406.0
326.147888	369993.0
327.139893	29732.380859
329.119293	90374.789062
331.371399	9712.639648
337.144501	336133.3125
338.147797	28727.429688
343.155609	13433.150391
343.395599	14076.080078
345.150787	7588392.0
346.154114	695110.0
346.922607	18596.330078
355.155487	32535.619141
357.151489	20717.279297
363.161713	316693.40625
364.165588	21242.869141
375.160492	55798.359375
393.171906	11931.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113684
PEPMASS=784.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=FAD - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
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INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113684
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113684
SCANS=561
241.073898	72981.257812
252.921707	8646.599609
255.0896	57590.710938
272.957611	14291.700195
346.056213	3628700.0
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408.012512	125278.703125
419.076111	43075.359375
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542.070618	66316.046875
686.172913	13128.730469
766.143005	22221.810547
785.154297	140408.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113687
PEPMASS=784.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=FAD - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113687
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113687
SCANS=562
202.1017	245.210007
225.106293	21586.199219
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255.091202	56051.421875
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518.063721	26379.230469
528.052124	31756.990234
542.072571	104286.101562
766.148926	47622.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113689
PEPMASS=784.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=FAD - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113689
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113689
SCANS=563
202.102203	470.109985
233.509094	24641.0
241.074707	81013.617188
241.099701	27002.710938
255.090607	91049.273438
346.056213	4774100.0
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408.011993	138771.09375
419.073608	45372.300781
437.087708	13651270.0
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455.102386	34922.898438
480.302612	24217.759766
516.97113	30146.109375
517.054626	385132.09375
542.072327	82803.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113691
PEPMASS=784.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=FAD - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113691
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113691
SCANS=564
202.101898	281.309998
229.613602	24896.150391
241.074097	110283.296875
241.098999	24657.060547
255.090607	87287.34375
346.056091	5363688.0
347.058411	202597.5
408.012695	180662.703125
419.074188	65056.78125
437.087585	15796430.0
438.090607	909252.8125
455.099304	80260.6875
517.054382	387051.90625
518.057129	34816.789062
528.055481	45472.238281
542.072327	84439.976562
766.148926	51340.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113694
PEPMASS=784.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=FAD - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113694
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113694
SCANS=565
202.101593	265.799988
241.074295	76175.523438
255.089706	41697.859375
272.959412	13199.709961
346.056305	3686996.0
347.058502	124301.703125
355.9953	9157.730469
357.738586	8333.820312
408.012604	114115.296875
419.076996	28574.509766
437.087799	5653725.0
438.090912	293747.90625
455.101013	20153.349609
517.064026	13244.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113696
PEPMASS=784.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=FAD - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113696
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113696
SCANS=566
50.229	19013.220703
62.963799	101132.898438
78.953102	181191.40625
78.958801	5362917.0
78.9646	646150.0
78.9673	201361.0
96.969398	4071290.0
96.977203	379090.6875
96.980598	164076.0
134.046997	427428.1875
134.985001	23861.060547
138.980194	58254.0
150.979996	93425.320312
158.925293	577324.8125
162.980103	322157.0
174.980606	46604.960938
176.935699	98097.65625
180.990601	649771.3125
192.991302	44578.449219
195.006195	193323.703125
198.067093	70601.617188
200.296005	20090.630859
211.001297	60229.011719
212.082596	124362.898438
241.0728	218276.0
243.088699	24598.019531
255.088898	207450.296875
260.958099	26182.689453
272.957886	132240.90625
279.540314	21262.699219
346.055908	482992.1875
357.122101	26094.470703
408.016388	35729.488281
437.0867	195264.796875
451.080505	21331.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113699
PEPMASS=784.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=FAD - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113699
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113699
SCANS=567
60.473301	22386.650391
62.963902	136798.09375
78.953003	184666.703125
78.958801	5994163.0
78.9646	735924.375
78.9673	222826.0
96.961502	138767.296875
96.969398	4553448.0
96.977203	429842.6875
96.980598	174226.5
106.840202	28424.580078
113.594498	24907.300781
134.047104	479524.59375
134.985397	41643.828125
138.980301	96267.773438
150.979904	103659.398438
158.925293	694914.625
162.979996	305452.8125
173.520996	104926.0
174.980392	54026.050781
176.935898	97890.6875
180.990601	706918.6875
192.991699	32267.089844
195.006195	219930.203125
198.0681	50418.78125
211.001404	85353.09375
212.082794	111593.703125
241.073303	241696.59375
255.088806	212019.59375
272.958099	142246.296875
328.042114	27678.390625
346.056091	607759.875
347.058502	32526.359375
437.087097	217982.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113701
PEPMASS=784.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=FAD - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113701
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113701
SCANS=568
62.963799	136558.40625
71.589996	23549.900391
78.953003	192028.203125
78.958801	6128364.0
78.9646	694389.3125
78.9673	237476.703125
96.969398	5029040.0
96.977303	444623.8125
96.980598	193790.59375
107.036499	39268.378906
134.047104	465944.5
134.985703	39480.921875
138.980194	95836.03125
150.979797	122051.703125
158.925293	757714.625
162.980103	356526.90625
173.494904	108403.796875
174.981094	53544.921875
175.426498	22885.339844
176.935593	105060.101562
180.990707	701398.375
192.991104	37816.5
195.0065	257491.796875
198.068604	41921.671875
211.001205	128787.0
212.083206	166136.59375
241.073196	252181.59375
255.088898	259451.203125
260.956299	31981.339844
272.957001	157651.59375
308.048889	30942.480469
346.056091	564057.375
408.0159	32959.828125
428.336304	24324.410156
437.087494	249983.90625
477.99231	24036.279297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113704
PEPMASS=784.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=FAD - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113704
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113704
SCANS=569
62.963902	112415.796875
78.953102	191373.203125
78.958801	5848371.0
78.9646	671862.6875
78.9673	217851.40625
86.8563	26033.339844
94.450203	21480.589844
96.969398	4730895.0
96.977303	426566.0
96.980598	188866.296875
134.047104	446336.90625
134.985504	36030.070312
138.979797	63863.320312
150.979797	103909.796875
158.925293	677716.375
162.980194	326333.09375
174.981705	50442.941406
176.935898	72320.039062
176.996201	24964.070312
180.990707	712440.1875
192.991898	50448.628906
195.0065	270638.6875
198.067001	70697.15625
199.001297	30263.130859
211.001205	94066.632812
212.082504	109831.296875
219.139603	23983.560547
241.073105	252483.59375
255.089096	251011.703125
272.957611	147619.40625
274.974304	28292.689453
346.055786	489697.5
408.017792	28334.980469
437.087402	234273.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113706
PEPMASS=784.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=FAD - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113706
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113706
SCANS=570
61.936001	7483.529785
62.963902	79254.320312
62.968102	14263.25
78.953102	135056.59375
78.958801	3833465.0
78.9646	509848.1875
78.9673	149712.90625
96.961502	95257.90625
96.969398	3028620.0
96.977203	312848.8125
96.980698	119872.203125
107.036598	16529.689453
134.047104	295744.59375
134.985596	21521.199219
138.980103	46465.648438
146.986801	8762.179688
148.082993	7416.430176
150.979996	86199.0
158.925293	449255.40625
158.940994	22331.669922
162.980194	223509.5
162.996902	11827.299805
171.080093	8440.5
174.979797	31139.859375
176.935898	57801.699219
176.996201	18392.339844
177.011597	8607.179688
180.990601	404205.3125
192.990707	24377.400391
195.006104	146230.0
198.067307	37877.78125
199.001404	9381.139648
203.782394	9678.230469
211.001099	56473.859375
212.082901	82631.3125
213.017395	13822.419922
241.073196	151435.5
255.088806	153313.0
260.956787	18658.810547
272.931793	9687.099609
272.957886	94926.117188
274.974701	17170.570312
328.047485	11474.419922
329.757812	10024.950195
346.055908	237761.59375
427.813599	8350.25
437.087708	35908.679688
526.923218	9008.679688
687.02887	9350.360352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113708
PEPMASS=784.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=FAD - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113708
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113708
SCANS=571
62.964001	127176.601562
78.765999	13839.419922
78.9589	7373477.0
79.152397	12464.05957
92.025299	6303.660156
96.7071	8970.570312
96.969398	5804820.0
97.232903	10504.589844
107.036301	26884.679688
120.969398	18594.0
134.047195	522396.90625
134.985397	34558.089844
136.9646	7620.97998
138.980103	84931.023438
144.081497	7367.009766
146.984802	5879.040039
150.980194	139151.09375
158.925507	701204.625
162.980301	343891.5
167.136703	3648.149902
168.887695	3721.459961
169.076904	6949.129883
173.501205	5483.25
174.979996	53004.261719
176.935806	106207.398438
176.995697	37920.96875
180.990707	960054.375
184.087906	22034.349609
185.072205	4512.120117
192.990707	50297.070312
195.006302	283353.90625
198.067307	78604.8125
199.001404	16408.759766
200.936295	9122.589844
211.001404	124460.5
212.082993	169094.5
213.017105	27609.259766
214.012604	4927.890137
241.072906	356789.09375
242.077606	6297.149902
242.946503	4741.25
243.088303	28026.679688
255.088699	342200.8125
256.09201	5369.209961
259.813507	4386.189941
260.956909	36636.078125
272.957092	224701.5
274.972809	30836.609375
282.843994	3653.169922
328.04599	7250.540039
337.41571	3625.949951
346.055695	60612.050781
358.812714	4321.359863
417.359711	5334.959961
436.962097	4232.629883
524.853394	4226.450195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113711
PEPMASS=784.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=FAD - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113711
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113711
SCANS=572
58.3993	4317.419922
62.964001	139973.5
78.766197	10677.599609
78.958801	8940998.0
79.1521	11814.030273
92.025299	6463.939941
96.707298	11738.330078
96.969398	7497918.0
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107.036102	24107.460938
120.969498	17996.990234
134.047195	620784.6875
134.985107	48362.398438
136.964294	13663.030273
138.979996	104762.796875
144.081497	8875.330078
144.282898	5234.879883
146.985992	9090.089844
148.566895	4709.509766
150.980194	195533.796875
158.9254	884208.8125
161.502197	4857.069824
162.980194	467410.40625
174.980103	76165.179688
176.935806	136610.90625
176.995697	43674.851562
177.759705	5184.75
180.990601	1310437.0
181.994705	6468.629883
184.087906	24852.25
192.990707	73511.132812
195.006302	352647.09375
198.067093	87655.726562
199.001297	28015.529297
200.936005	5739.390137
211.001297	173237.40625
212.082993	185551.203125
213.016693	40042.660156
214.014404	6022.330078
237.547806	4622.430176
240.065704	7301.790039
241.072906	466799.3125
242.078201	7745.72998
243.088196	27353.119141
254.946503	6896.22998
255.088806	468388.5
256.091095	7027.160156
260.957092	57726.171875
272.957092	328399.90625
274.972687	53501.890625
308.412109	4778.200195
310.03479	7270.450195
321.100708	5997.649902
328.045288	44457.601562
339.112305	5131.939941
346.056091	1748909.0
347.057404	22386.089844
376.069702	17999.490234
376.606598	4637.959961
394.076813	5014.540039
408.011597	161729.59375
419.075104	17872.939453
437.086487	1337400.0
438.089508	35256.53125
455.098206	14817.599609
487.022308	5355.439941
517.053406	36011.730469
542.077393	6673.22998
784.150574	13276.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113714
PEPMASS=784.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=FAD - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113714
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113714
SCANS=573
51.610001	6684.370117
54.185398	5733.790039
62.964001	150551.203125
78.7659	23688.320312
78.9589	9212614.0
79.152397	18682.050781
80.388199	6328.669922
92.025299	7850.819824
96.706703	17452.580078
96.969398	7587940.0
97.233101	16682.220703
107.036201	28096.199219
113.604301	7243.620117
120.969597	24485.410156
134.047195	663989.3125
134.985199	50015.589844
136.964401	12906.700195
138.980103	118146.398438
144.082108	14443.849609
150.980194	173941.5
158.925507	908806.8125
162.980194	496771.59375
167.541794	7271.870117
174.980103	64288.429688
176.935806	150592.296875
176.995697	60051.460938
180.990601	1390740.0
184.088196	24888.560547
192.990707	76253.398438
195.006302	397395.8125
198.067398	112596.203125
199.001297	28122.599609
200.934692	15460.80957
201.288895	9224.830078
202.872696	12457.709961
205.010193	6979.97998
211.001297	170053.796875
212.082993	211035.90625
213.016907	40836.449219
214.014008	10378.519531
222.440094	6581.069824
241.072906	496679.1875
242.078003	8392.759766
242.945602	11688.009766
243.089005	41662.230469
255.088699	530329.125
260.957001	65023.289062
272.957214	341941.40625
274.972595	72326.328125
328.045013	21397.720703
346.055786	515985.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113717
PEPMASS=784.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=FAD - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113717
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113717
SCANS=574
53.6507	4296.459961
62.964001	111694.101562
78.7658	12728.040039
78.9589	6826975.0
79.152802	9311.009766
86.4245	5146.759766
96.706902	8944.099609
96.969398	5641092.0
107.036201	24043.769531
120.969398	19778.369141
134.047195	465958.6875
134.985199	36437.179688
136.964493	6554.629883
138.980103	81152.59375
146.984695	9774.950195
150.980194	127994.703125
158.925507	698315.875
162.980301	356113.6875
174.980103	57242.769531
176.935699	106976.0
176.995605	36345.578125
180.990601	1076276.0
184.087997	17488.970703
192.990494	58741.890625
195.006302	300752.0
198.067505	92377.398438
199.001495	23555.810547
200.936203	10212.05957
201.290298	6719.390137
202.872894	6159.740234
211.001404	159069.296875
211.9133	6382.180176
212.082901	175145.90625
213.016907	32463.789062
214.014694	7250.640137
241.072906	381768.09375
242.077194	11158.120117
243.088806	29362.710938
255.088699	401797.0
260.956512	48971.550781
272.957306	264351.3125
274.972809	37663.210938
321.098694	6154.029785
328.0448	29654.990234
346.055786	522471.90625
439.472412	5355.899902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113719
PEPMASS=784.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=FAD - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113719
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113719
SCANS=575
54.492401	3504.73999
62.964001	54444.5
68.997704	4059.570068
72.499001	3679.610107
78.754898	3650.580078
78.766098	4047.149902
78.959	3399471.0
85.937798	3372.169922
92.0252	5824.120117
93.523003	4010.209961
96.707397	3626.620117
96.969398	2923486.0
107.036102	11535.549805
120.969299	6098.02002
134.047302	251543.796875
134.985306	15253.280273
136.964005	4758.02002
138.980194	42735.378906
141.7155	4096.910156
146.985397	6568.830078
150.980301	65730.882812
158.925507	377002.5
162.980194	206301.796875
162.993195	3240.949951
173.483307	14345.700195
174.980103	31213.380859
176.935806	62407.578125
176.996002	21264.609375
180.990601	590966.125
184.087708	8842.400391
185.544006	4328.779785
192.990707	32357.609375
195.006302	165778.0
198.067596	36448.039062
199.001602	14726.139648
202.872192	3975.389893
211.001205	79236.921875
212.082794	85865.59375
213.0168	16389.900391
241.072906	213276.0
242.076904	4839.52002
243.088196	15408.150391
255.088593	227826.59375
260.956512	27582.570312
272.957001	160800.5
272.990997	8564.219727
274.972107	28282.970703
321.099213	7613.52002
328.044312	23380.160156
346.055786	937228.8125
347.058594	13840.570312
376.072113	4902.830078
408.011108	86737.1875
419.074402	11114.160156
437.086304	751046.0
438.089508	17839.689453
455.097198	9847.459961
511.965912	3942.679932
517.052429	16118.110352
784.146423	72901.328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113721
PEPMASS=784.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=FAD - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113721
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113721
SCANS=576
201.289993	6647.609863
202.874603	4219.080078
241.073303	159142.703125
243.0896	8681.889648
255.089005	95686.0
260.957611	10420.19043
272.957611	36563.769531
274.973114	15244.160156
321.1008	10843.759766
322.974396	3998.850098
328.045685	10731.230469
339.111206	15162.700195
344.288391	9593.55957
346.057007	6066345.0
347.05899	99589.148438
347.838715	10909.230469
408.012299	19165.369141
437.088593	105255.703125
511.570099	4105.410156
690.973328	4143.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113724
PEPMASS=784.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=FAD - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113724
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113724
SCANS=577
201.288895	9599.269531
241.046707	10090.120117
241.073196	158373.90625
242.973297	6246.720215
243.089493	8894.089844
255.089096	96780.609375
260.960693	7367.009766
272.957397	34266.449219
274.972992	11745.209961
306.0354	6322.189941
339.110809	19810.279297
344.28949	9176.780273
346.057007	6643804.0
347.05899	99410.796875
347.839111	10613.740234
408.012909	30871.640625
437.088715	346783.6875
438.088196	8455.790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113726
PEPMASS=784.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=FAD - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113726
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113726
SCANS=578
201.070602	6158.799805
201.290497	7880.419922
202.871307	7320.350098
241.073395	26991.810547
255.089096	18544.039062
308.927185	4970.649902
346.057007	1241031.0
347.058594	20298.720703
408.015411	12289.639648
437.088715	279884.90625
438.092499	5763.899902
490.068695	5716.209961
490.671814	5310.299805
559.054199	5753.350098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113729
PEPMASS=784.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=FAD - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
INCHIAUX=VWWQXMAJTJZDQX-UYBVJOGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113729
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113729
SCANS=579
201.291397	4161.410156
202.871994	8289.05957
241.073303	7140.689941
346.057098	311431.8125
437.088715	97639.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113732
PEPMASS=121.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzaldehyde - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C=O)O
INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113732
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113732
SCANS=580
50.191101	152875.09375
63.024399	154400.59375
65.003098	559787.5
65.039398	2588591.0
65.043701	414990.09375
65.6427	134038.796875
67.018799	446594.6875
67.022598	166079.40625
82.005898	238654.703125
91.0187	7331646.0
91.025902	655977.8125
92.026497	99872512.0
92.033798	9904992.0
92.037102	3569108.0
93.026802	510049.3125
93.034302	16853810.0
93.041801	1694227.0
93.044899	541585.875
95.013603	1061567.0
108.0215	1954005.0
109.029503	150829.703125
119.014099	363778.1875
120.021599	18211310.0
120.032303	1282755.0
120.036903	580042.625
121.029297	264244896.0
121.040298	18012590.0
121.044701	8858130.0
139.124603	160051.59375
198.5401	140308.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113735
PEPMASS=121.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzaldehyde - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C=O)O
INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113735
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113735
SCANS=581
58.139099	3261.649902
71.2463	3586.949951
71.2938	3348.429932
80.7715	3392.310059
91.018799	14330.19043
92.026497	119679.398438
92.033798	13801.299805
93.034401	54803.601562
93.041397	4358.339844
121.029198	21688.279297
130.222595	3936.469971
197.332993	3658.699951
202.102295	445.649994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113738
PEPMASS=121.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzaldehyde - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C=O)O
INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113738
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113738
SCANS=582
51.023701	220341.59375
53.002998	212770.90625
64.268402	175011.5
65.003098	1412171.0
65.039497	5973406.0
67.018799	819357.625
73.922997	165177.203125
75.023903	442838.1875
82.005699	260773.296875
91.018799	15395780.0
91.784798	417681.1875
92.026497	232024192.0
92.269501	414499.59375
93.034302	30627920.0
95.013603	1039932.0
108.021599	1217093.0
119.013702	772536.625
120.021599	35191592.0
120.664597	826558.3125
121.029297	506176000.0
121.395599	865013.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113741
PEPMASS=121.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzaldehyde - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C=O)O
INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113741
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113741
SCANS=583
56.334202	608405.3125
63.027802	683011.8125
65.002998	1813907.0
65.039299	9533489.0
67.0187	1176601.0
75.023804	870838.625
75.041	673151.625
75.565498	672172.6875
89.891998	631593.125
91.012703	894754.1875
91.0186	26179560.0
92.026299	396461696.0
93.034203	54917768.0
93.044197	1033789.0
95.013298	1821978.0
108.021599	1992991.0
109.110497	829023.875
119.013496	1277139.0
120.0215	67026680.0
120.663498	1003561.0
121.029198	886770880.0
121.396004	891117.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113744
PEPMASS=121.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzaldehyde - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C=O)O
INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113744
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113744
SCANS=584
50.843102	882766.5
57.292198	904238.5
65.002998	2044339.0
65.039299	7329967.0
67.0187	1068395.0
82.209297	900713.5
91.012604	1191249.0
91.0186	27297440.0
92.026299	378085600.0
93.034203	50387240.0
95.013397	1945485.0
108.0215	2651690.0
119.013397	1120224.0
120.0214	61394860.0
121.029198	831603328.0
121.397499	860349.125
172.689194	942211.3125
201.070908	1275429.0
201.2901	1138207.0
202.873306	1164683.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113746
PEPMASS=121.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzaldehyde - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C=O)O
INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113746
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113746
SCANS=585
53.096401	855841.875
55.297298	933326.1875
65.003098	1267877.0
65.039299	7173704.0
91.0186	18325950.0
92.026398	261209792.0
93.034203	37148208.0
95.013298	772568.375
108.021698	1762063.0
119.013	918999.5
120.0214	46149232.0
120.663101	913793.5
121.029198	601548096.0
121.398003	1035383.0
127.796402	875828.875
158.279694	940442.125
201.290604	996835.875
202.872406	1256701.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113749
PEPMASS=121.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzaldehyde - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C=O)O
INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113749
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113749
SCANS=586
57.618301	465413.90625
65.002899	1338824.0
65.039299	3227035.0
67.537498	445300.40625
76.961998	562321.875
91.0186	9766207.0
92.026398	140540704.0
93.034203	28964240.0
95.013298	808880.875
108.021698	723661.5
120.0215	24274420.0
121.029198	325781184.0
194.018997	535388.6875
201.074005	649222.375
201.422104	456277.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113752
PEPMASS=121.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzaldehyde - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C=O)O
INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113752
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113752
SCANS=587
58.139099	3261.649902
71.2463	3586.949951
71.2938	3348.429932
80.7715	3392.310059
91.018799	14330.19043
92.026497	119679.398438
92.033798	13801.299805
93.034401	54803.601562
93.041397	4358.339844
121.029198	21688.279297
130.222595	3936.469971
197.332993	3658.699951
202.102295	445.649994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113755
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allopurinol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113755
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113755
SCANS=588
52.0191	60271.589844
52.022099	12706.540039
54.206001	5262.450195
64.0065	38145.21875
64.018997	620461.1875
64.0233	102226.796875
64.025299	22001.599609
65.014297	283694.3125
65.0187	45990.5
65.020699	9019.459961
65.998299	150076.5
66.0028	22601.140625
66.004799	7174.310059
66.009804	11198.070312
75.010597	5746.080078
79.029999	32055.810547
89.0242	85893.101562
89.030998	10938.089844
92.017899	79222.179688
92.0252	2497318.0
92.032501	250306.90625
92.035599	91846.617188
93.009697	7960.52002
97.040604	43267.019531
107.025002	198771.90625
107.033897	13818.980469
127.994698	6250.910156
134.894608	6369.160156
135.031097	3728633.0
135.043793	222274.90625
135.049194	128555.601562
167.931107	5329.470215
179.377701	5996.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113759
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allopurinol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113759
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113759
SCANS=589
52.019001	74778.296875
52.022099	12410.830078
58.982899	6007.669922
63.952301	5938.859863
64.0065	36776.070312
64.018997	646518.8125
64.0233	107029.398438
64.025299	25864.589844
65.014297	289541.8125
65.0187	42398.5
65.020699	10093.580078
65.998299	180912.296875
66.0028	28436.800781
68.493797	5779.169922
79.0298	34656.039062
79.527397	5589.799805
89.024101	85445.398438
89.030998	9850.049805
92.017799	72611.046875
92.0252	2334954.0
92.032501	238312.203125
92.035599	83869.539062
93.009903	8695.05957
97.040497	50734.628906
104.1073	6170.990234
107.024902	183894.703125
107.033699	13794.730469
135.031006	3302459.0
135.043701	199274.59375
135.049194	115002.601562
136.7397	5783.850098
173.497101	9151.30957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113762
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allopurinol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113762
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113762
SCANS=590
52.019001	59690.988281
52.022099	16748.490234
55.887699	6616.339844
62.539902	8492.240234
64.0065	37794.410156
64.018997	672382.875
64.0233	106110.703125
64.025299	31159.630859
65.014297	344332.59375
65.0187	56025.320312
65.998299	167590.796875
66.0028	27976.269531
66.009804	14710.200195
79.0299	35282.230469
89.0243	76295.023438
92.025299	2488496.0
92.032501	250320.09375
92.035698	96661.179688
93.009697	7022.470215
97.040497	59262.890625
107.025002	189935.0
107.034103	12357.549805
110.1064	7868.25
110.173103	7222.759766
135.031204	3557950.0
135.0439	213956.59375
135.049301	124287.203125
151.138107	7125.890137
184.461502	7036.220215
189.955597	6863.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113765
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allopurinol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113765
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113765
SCANS=591
52.019001	53011.039062
52.022099	12295.139648
64.006599	31679.759766
64.018997	521762.3125
64.0233	83360.09375
65.014297	239882.703125
65.0187	35188.101562
65.020699	10296.879883
65.334099	7119.649902
65.998299	125410.601562
66.002602	18354.550781
77.601196	6317.600098
79.029999	21385.769531
89.0242	83835.070312
92.017899	65562.5625
92.0252	1974065.0
92.032501	200105.40625
92.035698	67612.429688
97.040497	38296.148438
107.025002	164446.703125
107.033798	13211.929688
135.031097	2997853.0
135.0439	181689.90625
135.049301	95970.742188
173.497696	13310.389648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113768
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allopurinol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113768
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113768
SCANS=592
52.019001	39047.550781
52.022099	11865.919922
64.0065	19091.130859
64.018997	411178.6875
64.0233	64296.140625
64.025398	15948.730469
65.014297	202629.40625
65.0187	29711.630859
65.998299	103149.203125
66.002602	15946.139648
78.022697	4837.859863
79.0298	18996.380859
79.034599	9525.269531
83.336098	6098.27002
89.0242	96301.023438
89.030998	12219.530273
92.0252	1540906.0
92.032501	154507.703125
92.035599	55755.660156
97.040497	29304.039062
107.024902	112787.398438
107.033798	6875.5
135.031097	2038637.0
135.043793	118953.296875
135.049301	74436.859375
152.673599	5552.02002
173.497192	13723.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113771
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allopurinol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113771
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113771
SCANS=593
58.2407	5500.640137
92.0252	317306.40625
92.032501	31348.179688
135.031601	10919.349609
151.457397	5141.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113774
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allopurinol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113774
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113774
SCANS=594
59.840599	6000.890137
86.569397	6318.990234
86.599602	5522.990234
92.0252	418756.6875
92.032501	44934.269531
115.125999	7964.009766
127.671997	6243.850098
128.331207	6165.839844
135.031204	16242.80957
166.559006	5585.169922
177.510101	6240.569824
202.101898	275.769989
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113777
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allopurinol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113777
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113777
SCANS=595
63.0271	7033.560059
65.013702	7218.0
92.0252	473558.90625
92.032501	45237.0
132.223297	7969.049805
135.031693	13871.5
150.524704	8604.139648
163.617294	8019.490234
166.360901	8620.459961
177.724106	8184.040039
202.1017	246.649994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113779
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allopurinol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113779
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113779
SCANS=596
52.018902	2844270.0
54.165401	265071.09375
57.178699	213461.90625
64.006401	1379051.0
64.018898	34495712.0
64.022797	1104312.0
65.014198	15131780.0
65.998199	7669590.0
66.009598	507048.5
75.696999	198886.796875
79.0298	1572850.0
92.025002	116332200.0
92.269096	285800.6875
93.009003	335886.59375
97.040298	1801108.0
104.824303	233345.09375
107.024803	8604863.0
134.599197	305070.40625
135.031006	119475696.0
201.288605	727747.625
202.872406	678821.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113782
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allopurinol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113782
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113782
SCANS=597
52.018902	2776018.0
56.287102	165842.40625
64.006302	1700384.0
64.018898	32555870.0
64.025002	858089.625
65.014198	13671390.0
65.998199	7208926.0
66.009399	382180.59375
79.0298	1385844.0
85.288803	169597.59375
91.325302	170891.90625
92.025002	107325504.0
92.268997	290297.8125
93.009102	353262.6875
97.040298	1425757.0
101.9328	154618.203125
104.065697	152473.09375
107.024803	7966377.0
118.060501	162889.703125
134.599106	249768.59375
135.031006	113702096.0
135.192398	221115.796875
135.464996	249375.90625
145.083206	186633.703125
201.2883	517124.0
202.873505	502385.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113784
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allopurinol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113784
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113784
SCANS=598
52.018902	3270076.0
64.006401	1600587.0
64.018898	39240552.0
64.024696	1191612.0
65.014198	14947960.0
65.018303	283550.90625
65.019997	353878.6875
65.998199	7632891.0
66.009499	399559.8125
79.0299	1721033.0
79.403099	194858.40625
84.328102	208284.40625
91.780602	203586.296875
92.025002	124083600.0
93.008698	344492.6875
97.040199	1813283.0
107.024803	9082830.0
118.718803	206802.09375
135.031006	125517296.0
202.875702	266927.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113787
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allopurinol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113787
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113787
SCANS=599
52.018902	3200928.0
64.006401	1240298.0
64.018898	35502512.0
64.022903	1222003.0
65.014198	15733780.0
65.998199	7136037.0
66.009499	347478.09375
68.124298	217139.09375
68.560402	245745.90625
79.0298	1777842.0
89.4608	238208.5
92.025002	123437000.0
93.008301	336358.90625
97.040298	2030278.0
107.024803	9905250.0
135.031006	133117000.0
138.500793	217189.09375
146.205994	231764.90625
192.926498	241484.703125
201.288895	245779.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113790
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allopurinol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113790
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113790
SCANS=600
52.018902	2842182.0
64.006401	1330121.0
64.018898	32745880.0
65.014198	13703900.0
65.998199	7226954.0
66.009499	397710.40625
79.0298	1154556.0
92.025101	100356896.0
93.008797	297665.6875
97.040298	1843280.0
102.655701	184302.796875
107.024803	7428633.0
121.069603	158472.5
135.031006	104687800.0
203.477798	176302.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113793
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allopurinol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113793
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113793
SCANS=601
68.221603	216281.90625
68.998199	258252.796875
92.025101	17931320.0
95.249397	176631.90625
134.521606	214659.90625
145.897507	223307.40625
156.112701	208428.796875
165.654404	206866.703125
201.288696	486743.0
202.873795	479584.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113796
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allopurinol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113796
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113796
SCANS=602
59.543098	162837.796875
60.068901	202309.296875
71.499901	165378.90625
89.537102	200674.203125
89.544502	178006.09375
92.025101	18523210.0
129.019608	182235.203125
178.946304	205324.203125
201.289505	400305.09375
202.873093	405231.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113799
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allopurinol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113799
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113799
SCANS=603
55.119598	170049.296875
63.6143	178807.703125
69.864098	181750.796875
78.253304	188823.703125
80.556198	177644.796875
92.0252	16689760.0
109.9785	156393.40625
115.044098	159937.796875
136.197205	195479.796875
159.204407	192385.59375
159.229294	171808.59375
201.290298	268928.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113802
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allopurinol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113802
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113802
SCANS=604
75.817596	200485.09375
77.586899	205146.40625
92.025101	17332630.0
107.024696	310002.3125
107.519699	181606.203125
135.939804	190232.59375
181.019302	193135.703125
201.071503	308346.0
201.289703	398516.40625
202.873093	326848.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113805
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allopurinol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(ncnc2O)n[nH]1
INCHI=InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=OFCNXPDARWKPPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113805
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113805
SCANS=605
58.607399	194321.796875
58.920101	221014.0
63.5634	200631.203125
92.025101	10112030.0
107.025299	228591.296875
113.586197	192788.5
154.147202	197064.40625
173.485107	259485.703125
181.897903	208055.796875
201.287903	564387.875
202.874695	546755.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113808
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113808
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113808
SCANS=606
59.013901	50958.371094
71.014	67220.851562
74.024498	230968.90625
82.030098	45911.300781
84.045197	143666.5
85.029297	265505.6875
93.779099	34473.5
100.040802	71910.203125
101.024498	102729.0
102.055801	17582770.0
102.064301	1724091.0
102.0681	680879.8125
128.035202	10275090.0
128.046997	736267.3125
128.052094	345058.09375
129.019608	44634.378906
146.045807	9097774.0
146.060196	546918.6875
146.065994	302163.40625
154.285797	32916.980469
159.837708	35162.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113811
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113811
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113811
SCANS=607
56.194698	72189.132812
68.776604	79506.953125
71.014	138679.796875
74.024498	233114.296875
74.0289	78206.640625
78.973999	81607.34375
83.370102	79632.851562
83.822098	78183.03125
84.045799	150814.703125
84.050903	80779.820312
85.029198	227075.0
87.280998	87637.8125
101.024696	110296.203125
102.055801	20369200.0
102.064301	1788781.0
102.068001	799765.125
115.881302	78728.65625
128.035202	11733760.0
128.046906	762304.1875
128.052002	385975.8125
146.045807	9589179.0
146.060196	481104.09375
146.065994	371865.09375
149.901505	87595.867188
184.399506	85456.617188
202.102005	276.600006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113814
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113814
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113814
SCANS=608
52.438301	84304.773438
74.024696	177515.0
84.045403	165577.796875
85.029297	166535.09375
85.0345	71817.273438
102.055801	14487940.0
102.064301	1280793.0
102.068001	550128.3125
125.4701	80033.476562
128.035202	8825036.0
128.046997	569944.8125
128.051895	273261.0
141.667999	72637.90625
146.045807	6869746.0
146.060303	339551.6875
146.065399	222200.09375
167.805695	85012.40625
171.311798	95845.148438
173.496704	85675.742188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113817
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113817
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113817
SCANS=609
74.025101	54603.609375
80.129898	65166.300781
80.706902	46148.761719
84.0457	51929.828125
85.790199	54911.300781
102.055801	7445713.0
102.064301	701070.6875
102.068001	262450.3125
125.954399	51928.601562
128.035202	4366335.0
128.046997	267869.6875
128.052002	162431.5
146.045807	3559317.0
146.060303	195950.5
173.496094	147189.0
197.558594	41792.550781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113820
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113820
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113820
SCANS=610
53.878201	23147.769531
55.708	27291.359375
59.013401	25465.960938
74.024803	35027.578125
85.0298	59208.921875
100.414597	26418.720703
102.055801	3556843.0
102.064301	367351.1875
102.0681	136464.59375
110.383003	28189.710938
114.179901	28700.400391
114.245201	26295.099609
128.035095	1953476.0
128.046799	142238.296875
128.052094	80412.007812
146.045807	1634440.0
146.060196	90670.40625
202.101807	314.790009
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113823
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113823
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113823
SCANS=611
51.52	41707.140625
52.019001	40378.109375
54.034801	76692.28125
56.050201	85905.273438
59.0135	181382.40625
64.867599	37946.171875
71.013496	159258.59375
74.024399	480651.5
82.029602	109367.398438
84.045303	215370.90625
85.029198	374750.8125
86.0243	49859.679688
100.0401	145502.703125
101.024101	181236.203125
101.772102	97084.882812
102.055702	32055050.0
102.339996	84763.296875
117.551399	43145.609375
128.035202	14076230.0
129.019302	68214.078125
140.987305	47443.820312
146.045593	9150386.0
146.5327	41588.628906
201.290298	126025.296875
202.871796	130574.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113826
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113826
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113826
SCANS=612
54.034698	80169.296875
56.050098	86896.976562
59.013599	141947.203125
71.013397	231570.796875
74.024498	433686.3125
82.029503	175788.796875
84.045197	292815.5
85.029099	399185.59375
85.034401	91701.382812
86.024696	67648.78125
100.039803	198797.296875
101.023804	85762.539062
102.055702	32707660.0
128.035202	14622450.0
146.045593	9116553.0
200.192993	63694.390625
202.873001	88203.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113829
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113829
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113829
SCANS=613
53.400902	70283.296875
54.034698	115641.601562
59.0135	194733.5
62.061699	77753.703125
66.086601	68590.03125
71.013603	181993.796875
74.024498	360972.6875
82.029602	91025.09375
84.045097	232446.5
85.029198	453537.59375
100.040199	114267.898438
101.024399	126681.398438
102.055702	30557710.0
102.339996	103053.296875
128.035095	13063260.0
129.019302	111710.796875
146.045593	8243915.0
180.081802	78589.382812
201.290604	150489.5
202.870697	205098.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113832
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113832
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113832
SCANS=614
51.7015	47772.101562
54.034901	52126.101562
54.439602	52376.378906
56.050201	83071.273438
59.013599	93223.203125
61.538101	50024.351562
71.013802	118134.398438
74.0243	302517.40625
82.029999	57874.898438
83.450996	51773.238281
84.045197	206008.40625
85.029099	280296.90625
85.0345	54109.308594
100.040001	87414.726562
101.024399	107333.296875
102.055702	23285960.0
110.557701	58638.550781
118.817299	52217.269531
128.035095	10430070.0
129.019608	84134.132812
138.210098	48391.78125
146.045593	6414380.0
173.482498	58712.96875
201.287994	99331.09375
202.874496	84661.65625
207.380402	49605.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113833
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113833
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113833
SCANS=615
56.050201	54245.179688
59.013599	103885.703125
71.013496	101300.0
73.698997	53566.921875
74.0243	234274.203125
82.029503	94159.5625
83.417503	48937.339844
84.045197	120932.5
85.029198	298464.40625
100.040199	71973.5625
101.023903	68685.289062
102.055702	20298510.0
114.752899	52120.550781
128.035095	8603274.0
146.045593	5335901.0
202.874603	59240.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113836
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Glutamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113836
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113836
SCANS=616
61.289001	6804.25
75.963402	6694.799805
76.879097	6009.52002
81.690598	7245.410156
84.045403	10527.860352
84.507797	6898.299805
85.494499	6484.450195
101.772301	7702.859863
102.055603	4013174.0
102.340103	8401.150391
127.637398	58796.171875
128.035004	23925380.0
128.434692	58888.738281
129.018799	20361.099609
146.045593	682496.8125
184.541901	7930.640137
201.289597	9926.230469
202.872192	10128.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113839
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Glutamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113839
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113839
SCANS=617
75.5513	47270.960938
86.569702	55468.640625
102.055901	10802980.0
127.636803	173731.0
128.035294	66843560.0
128.436295	175172.796875
129.018997	79081.882812
201.069199	62593.710938
201.288696	246840.796875
202.873901	202788.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113842
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Glutamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113842
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113842
SCANS=618
63.314999	57469.019531
67.959602	56195.679688
71.554298	61786.179688
86.025002	56796.429688
87.213898	59905.730469
102.055702	8887302.0
128.035095	57851600.0
138.179596	65955.21875
184.065994	57839.699219
201.071396	96521.71875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113845
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Glutamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113845
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113845
SCANS=619
55.410099	52525.011719
93.220497	49718.429688
102.055702	5212482.0
119.415703	46576.390625
127.636803	65023.960938
128.035095	35245208.0
128.436295	63103.859375
152.239899	55087.929688
201.070404	71684.6875
201.289795	125366.203125
202.873001	129183.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113849
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Glutamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113849
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113849
SCANS=620
57.338001	29744.279297
70.084198	30890.070312
102.055702	4598770.0
127.636902	59379.160156
128.035095	28840840.0
128.435593	56838.320312
149.958099	31436.980469
162.514694	33672.011719
181.4384	31097.960938
201.070007	46468.441406
201.288605	74054.773438
202.873306	69279.117188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113852
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113852
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113852
SCANS=621
51.0243	16021.759766
52.819901	8148.350098
65.003403	19786.25
77.837097	7941.600098
92.026497	2012521.0
92.033798	210617.40625
92.037102	66690.171875
93.034401	33710.71875
95.013603	31751.240234
95.598999	9358.089844
108.0215	2554506.0
108.030602	217258.296875
108.034698	88090.21875
109.029297	68022.65625
110.037697	17921.820312
136.016403	16061620.0
136.029297	993908.6875
136.034607	522938.0
151.039795	2600081.0
151.055206	138744.796875
151.061096	78730.703125
173.497299	14591.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113855
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113855
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113855
SCANS=622
51.0243	12055.519531
65.003403	17368.169922
65.945099	7401.740234
80.839996	8132.850098
92.026497	1718660.0
92.033897	163995.90625
92.037003	59648.03125
93.034698	17248.810547
95.013603	30847.970703
108.0215	2234511.0
108.030701	176864.5
108.034698	78944.34375
109.029404	61127.75
110.037598	19801.980469
136.016403	13887810.0
136.029297	819178.875
136.034607	452564.3125
151.039902	2144395.0
151.055206	101605.5
151.061295	67627.34375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113858
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113858
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113858
SCANS=623
51.0243	10959.549805
59.931999	8725.509766
60.560398	8995.429688
64.417099	7785.310059
65.003197	8523.860352
92.026497	1563979.0
92.033798	147741.59375
92.037003	54764.5
93.0345	18999.199219
93.040604	8645.330078
95.014198	16900.240234
108.0215	1954690.0
108.030701	152165.0
108.034698	71565.632812
109.029198	68355.46875
110.037598	11001.55957
136.016403	13082090.0
136.029297	753293.125
136.034607	447597.0
151.039902	2103669.0
151.055206	100694.101562
151.061401	68292.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113862
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113862
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113862
SCANS=624
51.023998	15474.879883
65.003502	9844.94043
82.884903	9035.759766
92.026497	1400136.0
92.033798	139914.0
92.037102	46101.089844
93.034302	22966.869141
95.014	15013.0
104.603699	8841.900391
108.0215	1840264.0
108.030602	143069.59375
108.034599	64991.710938
109.029198	36537.519531
110.037399	12100.870117
123.045799	11447.129883
136.016403	11111480.0
136.029297	646671.125
136.034607	382588.90625
151.039795	1664805.0
151.055099	85746.3125
151.061096	49466.0
151.069901	13768.540039
189.063797	11609.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113865
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113865
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113865
SCANS=625
67.018799	7380.839844
80.870399	9164.040039
92.026497	1206600.0
92.033798	118973.203125
92.037102	43471.011719
93.034798	10273.959961
95.013802	17323.990234
102.115303	10175.780273
108.0215	1640234.0
108.030701	132365.296875
108.034698	54692.179688
109.029297	41478.988281
110.037498	11721.0
112.6633	7951.689941
114.351196	8705.110352
123.045898	10988.290039
136.016403	9431618.0
136.029404	556630.875
136.034607	310270.5
139.495895	8725.549805
151.039902	1398519.0
151.055206	70885.09375
151.061005	42506.828125
170.542404	7914.180176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113868
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113868
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113868
SCANS=626
51.0243	10702.889648
51.946499	8088.180176
57.616299	7910.790039
92.026802	26051.009766
104.427696	8299.950195
107.050102	42692.160156
109.029404	72941.796875
123.044899	60580.378906
126.364899	9773.950195
128.533493	9462.629883
136.016403	17130120.0
136.029297	1021872.0
136.034607	565968.375
151.039795	532695.625
156.520706	11281.5
181.680496	7821.419922
186.095795	9498.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113872
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113872
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113872
SCANS=627
65.315498	8390.339844
65.839104	10303.780273
80.471497	7831.009766
84.498199	9473.80957
92.026901	22822.0
107.050102	38168.328125
108.0215	11259.929688
109.029297	51914.339844
123.044998	64453.878906
136.016403	14495870.0
136.029297	882752.0
136.034607	480227.0
143.608795	8424.820312
151.039902	225613.296875
178.642395	9066.290039
185.344498	7806.149902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113874
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113874
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113874
SCANS=628
52.621399	7815.810059
52.686699	8685.269531
63.172901	8218.320312
67.364502	9047.230469
72.242302	7334.700195
92.027199	18416.619141
107.050102	33827.0
109.029297	53132.390625
122.250801	7281.839844
123.044998	45593.328125
136.016403	11311590.0
136.029404	708946.1875
136.034698	356419.90625
151.039795	88850.921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113877
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113877
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113877
SCANS=629
69.566902	7613.660156
107.050003	21956.009766
108.022003	10228.269531
109.029404	46034.800781
123.044899	48243.101562
136.016403	10195690.0
136.029404	639963.8125
136.034698	331938.09375
151.039902	43120.109375
173.498993	16024.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113879
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113879
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113879
SCANS=630
54.5107	7358.120117
61.360001	9052.400391
91.221397	8354.830078
95.724403	8902.519531
104.368202	8744.599609
107.049896	28195.140625
109.029404	38965.75
123.044998	37525.128906
135.549103	8019.350098
136.016403	8818855.0
136.029297	513131.8125
136.034607	299189.1875
137.121597	8748.05957
151.039993	34144.578125
173.460495	9271.719727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113883
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113883
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113883
SCANS=631
51.024101	25364.849609
52.0317	26819.439453
65.003197	40491.199219
67.018799	15087.740234
79.019402	25681.179688
80.026901	13207.950195
92.026604	5724780.0
93.0345	33523.808594
95.013496	44541.691406
104.591202	10959.519531
107.013496	10924.980469
107.050598	20651.300781
108.021698	6211477.0
109.029503	157259.0
110.037399	60219.089844
123.044998	20819.140625
135.582596	48010.640625
136.016495	35680580.0
136.452606	42873.019531
136.463104	9595.280273
151.0401	4394061.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113886
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113886
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113886
SCANS=632
51.023899	23397.289062
52.0317	28498.169922
53.255798	7774.27002
56.622501	8225.169922
61.261902	7687.580078
65.003197	34175.570312
67.018799	27451.820312
79.018898	19366.640625
80.026398	13028.929688
82.0065	8576.80957
91.018898	17680.160156
91.7836	17820.720703
92.026604	5430817.0
92.270699	21255.160156
93.034302	29512.529297
95.013603	43895.191406
107.013397	12118.629883
107.050598	20325.900391
107.711998	16307.0
108.021599	6321730.0
108.332199	20191.820312
109.029503	152096.703125
110.037201	65478.109375
123.044998	23934.220703
135.5793	108009.203125
136.016495	34099900.0
136.455795	107629.796875
141.771393	9499.330078
151.0401	4072054.0
201.287399	11356.660156
202.873795	15994.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113889
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113889
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113889
SCANS=633
51.023998	27015.519531
52.031799	11842.469727
59.117901	7799.509766
61.167999	9736.769531
61.9813	7630.410156
65.003197	34198.808594
66.0112	10155.230469
67.018799	15189.530273
79.019501	11874.480469
91.019203	15378.719727
91.784698	12704.330078
92.026604	4962410.0
92.270203	16084.709961
93.034599	30679.070312
95.013702	45080.0
98.891197	9130.349609
107.050102	15986.69043
107.714302	14236.320312
108.021698	5772215.0
109.029503	144247.90625
110.0373	51149.5
123.044998	24866.009766
135.581802	62977.261719
136.016495	31391670.0
136.4534	60248.378906
137.776505	11832.620117
151.0401	3794816.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113892
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113892
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113892
SCANS=634
51.024101	27100.400391
51.759899	8738.549805
52.031799	17047.300781
65.003197	28994.810547
67.0187	25390.390625
79.018799	13743.889648
80.026604	11365.650391
90.517601	9397.219727
91.019096	14207.919922
92.026604	4961051.0
93.0345	25572.25
95.013702	33356.851562
107.0504	26285.859375
107.712898	8646.30957
108.021698	5647189.0
109.029503	151394.0
110.0373	49874.511719
123.045097	27009.990234
135.580002	55110.820312
136.016495	30745140.0
136.4552	50610.789062
151.0401	3621123.0
202.874207	11276.780273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113896
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113896
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113896
SCANS=635
51.023998	26160.740234
52.0317	21375.589844
57.982201	7951.549805
60.894402	7673.509766
65.003098	21094.859375
65.533096	9710.839844
67.0187	16370.719727
76.770897	8218.860352
79.019302	10470.129883
80.026398	14315.049805
80.5158	7086.589844
91.018997	14274.339844
92.026604	4624869.0
93.034401	30506.119141
95.013603	46378.859375
107.0504	15630.660156
108.021698	5317026.0
108.331802	10688.740234
109.029404	128600.5
110.037201	52644.449219
123.044701	16251.160156
135.581299	62517.410156
136.016495	31317420.0
136.453705	57537.25
151.0401	3791889.0
201.291306	10386.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113899
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113899
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113899
SCANS=636
59.468399	14315.55957
67.910301	16695.740234
76.182098	19055.240234
107.013603	17614.630859
107.050201	199352.203125
109.029297	213255.59375
123.044998	224488.703125
135.578201	36542.019531
136.016296	51734512.0
136.457596	40802.589844
151.039993	2846358.0
189.926498	15792.219727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113902
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113902
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113902
SCANS=637
53.724098	7759.759766
59.311501	8149.02002
61.1651	15470.919922
62.2085	7228.970215
85.218803	9974.919922
107.050301	95894.226562
109.029602	138099.90625
123.045097	153545.203125
135.582504	15751.969727
136.016602	30913670.0
136.4534	13527.990234
151.0401	2248431.0
152.042801	14622.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113905
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113905
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113905
SCANS=638
54.373798	10845.099609
98.239899	12889.240234
107.050102	137642.40625
109.029297	164683.0
123.045097	185278.90625
135.580307	89497.546875
136.016403	39801352.0
136.454605	90599.710938
151.039993	2229245.0
152.042999	24128.990234
173.501495	19645.599609
201.289597	15266.780273
202.873795	22190.810547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113907
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113907
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113907
SCANS=639
65.335403	9314.769531
107.0439	8297.339844
107.050102	103279.296875
109.029404	121451.398438
123.045097	133675.09375
135.581802	26316.900391
136.016403	30311630.0
136.281296	11777.889648
136.452896	23867.359375
151.039993	1732225.0
152.043503	19647.300781
201.073502	12631.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113910
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C=O
INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113910
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113910
SCANS=640
59.360001	7772.52002
78.608803	8858.980469
82.257599	8618.820312
107.0504	100462.5
109.029602	115371.703125
123.045197	120263.898438
135.580704	64459.738281
136.016495	29615160.0
136.454498	60320.878906
151.0401	1628263.0
152.043396	15836.679688
201.290298	10991.75
202.871994	14757.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113912
PEPMASS=157.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allantoin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113912
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113912
SCANS=641
59.024799	314776.09375
59.028599	61092.738281
70.930496	6490.589844
71.024803	368177.5
71.0299	57515.171875
72.008797	42007.75
81.4245	7140.220215
89.807404	7041.649902
91.449303	5608.649902
97.004097	2370326.0
97.011902	235401.796875
97.015404	83421.15625
111.842796	5899.850098
114.030701	1660784.0
114.040703	132182.203125
114.044998	57886.859375
140.010101	67715.476562
157.036606	180266.703125
157.052307	8440.139648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113916
PEPMASS=157.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allantoin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113916
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113916
SCANS=642
52.076099	21384.060547
59.024799	448590.59375
59.028599	79973.867188
59.144901	24349.130859
62.135201	21766.589844
71.024902	475999.6875
71.029701	63208.21875
72.008904	67079.289062
85.200401	20219.160156
93.744797	21006.990234
97.004097	3108236.0
97.011902	302701.5
97.015503	120294.703125
102.820099	20880.960938
114.0308	2291275.0
114.040802	179664.09375
140.010605	61236.179688
157.036499	225979.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113919
PEPMASS=157.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allantoin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113919
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113919
SCANS=643
54.506302	8325.299805
55.815201	8193.599609
59.024899	154505.09375
59.0285	25426.169922
71.024803	163764.203125
71.029701	23406.080078
72.009102	16639.890625
93.675697	9861.019531
97.004097	1194193.0
97.012001	117005.398438
97.015503	41951.058594
107.7892	8319.019531
114.0308	783528.375
114.040802	59041.109375
114.045097	30115.0
140.010193	34159.320312
148.484894	8304.910156
156.022705	8570.450195
157.036606	104556.5
170.765503	9757.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113922
PEPMASS=157.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allantoin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113922
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113922
SCANS=644
50.080399	7228.549805
51.492001	7727.569824
58.457298	7183.5
59.024899	40999.410156
71.024902	58559.46875
97.004097	412069.90625
97.011803	37793.960938
97.0159	15500.660156
114.0308	268182.1875
114.040497	15637.889648
140.010406	8033.919922
157.036606	39232.488281
183.004898	7711.890137
205.122192	8827.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113924
PEPMASS=157.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allantoin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113924
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113924
SCANS=645
53.7416	108214.601562
53.9771	103835.601562
59.024899	3992489.0
71.024902	4000982.0
71.437103	127934.898438
72.009003	473293.40625
96.844902	119287.101562
97.004097	25826450.0
114.0308	18653930.0
114.934303	203736.40625
122.3461	122770.796875
138.567703	125063.0
140.010101	1055994.0
157.036697	1469699.0
159.199295	138850.59375
201.291397	155980.40625
202.870499	192586.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113927
PEPMASS=157.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allantoin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113927
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113927
SCANS=646
59.0247	3554827.0
71.024696	3895265.0
72.008797	373162.6875
83.000298	118217.898438
94.806099	119354.398438
97.003899	24005870.0
112.1577	108821.601562
114.030602	16313320.0
124.287498	138152.5
140.009796	772208.3125
157.036804	1214905.0
201.289398	161217.5
202.872192	157039.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113930
PEPMASS=157.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allantoin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113930
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113930
SCANS=647
50.876701	120763.601562
54.209499	120359.796875
59.0247	3374764.0
71.024696	3716212.0
72.008904	308326.5
81.555099	104676.898438
97.003899	23071220.0
114.030602	15995540.0
140.009903	858088.875
141.754898	113257.0
157.036697	1155768.0
201.288406	303054.40625
202.873795	365741.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113933
PEPMASS=157.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allantoin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113933
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113933
SCANS=648
53.531898	110845.203125
57.286301	118397.796875
59.0135	116719.203125
59.024799	3726446.0
71.024696	3941697.0
72.008797	398873.0
84.559799	112286.0
85.140503	108670.296875
91.369499	114241.0
97.003899	24702700.0
97.930099	137464.796875
114.030602	17171250.0
140.009995	851725.3125
157.036697	1229987.0
201.289703	189362.0
202.871201	201314.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113937
PEPMASS=157.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allantoin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113937
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113937
SCANS=649
55.483299	121010.0
57.422199	131172.0
59.013599	242088.90625
59.0247	3325958.0
71.024696	3855193.0
72.008698	420469.59375
78.8965	120295.398438
97.003899	22615670.0
97.931503	157147.0
99.329803	115711.203125
114.030602	15926180.0
140.009903	991668.1875
157.036804	1141338.0
194.783798	136531.5
201.291397	430624.09375
202.870895	415066.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113940
PEPMASS=157.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allantoin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113940
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113940
SCANS=650
52.244202	109836.101562
77.776398	93217.78125
85.004204	174605.59375
86.471001	95084.109375
97.003899	1290173.0
101.042	98916.671875
114.030602	7589994.0
140.009903	2807734.0
184.876404	103719.5
201.071503	271617.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113943
PEPMASS=157.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allantoin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113943
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113943
SCANS=651
52.379299	118703.796875
62.249199	111407.203125
73.309196	94908.867188
75.1017	96479.273438
81.727501	122342.703125
85.004303	234723.796875
97.003799	1454668.0
114.030701	8746175.0
114.659401	128538.898438
134.634003	110551.601562
140.009903	3086652.0
199.717194	122789.601562
201.072006	155872.5
201.289307	349882.8125
202.8741	280859.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113946
PEPMASS=157.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allantoin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113946
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113946
SCANS=652
50.7048	115702.796875
58.7146	127959.5
61.246399	116182.398438
62.273899	112209.601562
74.799698	114861.703125
85.004204	159112.59375
97.003998	1261930.0
111.551598	112712.398438
114.0308	7846241.0
134.433105	132492.40625
140.010101	2868626.0
201.072098	142243.59375
202.873901	149950.796875
204.944	137964.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113949
PEPMASS=157.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allantoin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113949
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113949
SCANS=653
61.3722	96061.046875
69.022697	111889.203125
85.004097	192345.90625
95.570602	103939.203125
96.998001	123826.101562
97.003899	1077838.0
102.302696	120994.601562
114.030602	5422177.0
140.009903	1989943.0
144.149307	139612.703125
146.885696	132979.203125
152.945404	118393.101562
190.770203	138096.703125
201.070206	202829.40625
201.289093	418708.3125
202.873306	375396.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113952
PEPMASS=157.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allantoin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1(C(=NC(=N1)O)O)NC(=N)O
INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113952
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113952
SCANS=654
56.115398	91505.539062
57.873901	81037.382812
79.808403	84966.46875
91.011299	81321.320312
92.889099	88366.523438
96.079201	95308.796875
97.004204	561653.875
114.0308	3636285.0
122.797897	87615.40625
140.010101	1130829.0
196.511093	109601.703125
201.071304	122709.601562
201.286697	287804.5
202.874893	345721.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113955
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,4-dihydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CC(=O)O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
INCHIAUX=CFFZDZCDUFSOFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113955
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113955
SCANS=655
51.0238	23406.050781
53.039799	9730.370117
55.018799	33127.789062
55.021599	16813.210938
56.2314	7319.97998
61.220402	8058.060059
63.0242	15483.910156
65.003502	12132.320312
65.039902	17527.830078
67.0187	355788.6875
67.0233	53426.199219
67.055397	9515.0
69.034401	143519.296875
71.013702	215127.90625
71.0186	31204.480469
77.039497	82121.78125
79.019096	11199.900391
79.055298	18534.589844
80.026604	133019.90625
80.032303	13389.049805
81.034401	643869.3125
81.040497	75147.296875
81.043404	24488.630859
93.034401	947301.625
93.041901	98422.953125
93.045197	36316.851562
95.013702	286158.09375
95.021301	23527.689453
95.050102	1516055.0
95.0578	151471.203125
95.061096	55509.929688
97.029198	13087.0
105.0345	278681.09375
105.043297	19875.599609
106.042297	121959.398438
108.021599	450231.0
108.030602	37435.660156
121.029503	177939.203125
122.0373	2206575.0
122.048401	160048.5
122.053001	73620.15625
123.044998	29574340.0
123.056198	2052212.0
123.060799	1062113.0
146.239395	14702.610352
160.714096	13135.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113958
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,4-dihydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CC(=O)O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
INCHIAUX=CFFZDZCDUFSOFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113958
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113958
SCANS=656
51.023899	15520.30957
55.0187	28183.310547
55.021599	12808.240234
63.024101	14502.660156
65.003403	13278.05957
65.039703	15062.80957
67.0187	354192.8125
67.0233	53005.019531
68.998703	9503.959961
69.034302	143653.796875
69.039001	21932.919922
71.013603	208034.09375
71.0186	28023.210938
77.039398	74142.21875
79.055298	22974.339844
80.026604	164471.296875
80.032303	14888.339844
81.034302	635935.8125
81.040398	76319.703125
82.1343	8679.790039
93.026802	28866.150391
93.034302	957020.6875
93.041801	102084.398438
93.045197	31120.769531
95.013603	267845.90625
95.021202	25992.810547
95.050003	1480008.0
95.057701	146321.0
95.061096	46547.230469
97.029999	17243.480469
105.034401	254581.09375
105.043098	21547.650391
106.042099	138687.40625
108.0215	453438.8125
108.030502	36677.488281
121.029297	184092.40625
122.037201	2167020.0
122.048302	149933.5
122.052803	69738.257812
123.044899	28750710.0
123.056099	1976456.0
123.0606	952764.8125
146.224503	14601.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113961
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,4-dihydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CC(=O)O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
INCHIAUX=CFFZDZCDUFSOFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113961
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113961
SCANS=657
51.024101	18276.019531
51.026402	8512.339844
55.018902	22739.650391
55.0215	7720.089844
63.024101	11787.799805
64.116203	7915.060059
65.003502	16452.859375
65.039703	10048.849609
67.0187	298412.09375
67.0233	44413.339844
69.034401	129509.296875
69.039101	19289.830078
71.013702	167777.296875
71.0186	24906.359375
77.039398	71952.671875
79.019096	14329.580078
79.055496	17893.150391
80.026604	129919.601562
80.032402	15251.669922
81.034401	471145.90625
81.040497	53791.179688
93.034401	840918.0
93.041801	84143.976562
93.045197	30542.320312
95.013702	247756.703125
95.021202	20917.210938
95.050102	1259638.0
95.057701	122021.0
95.061096	48098.789062
97.0299	14058.780273
105.034401	238311.796875
106.042198	109615.5
108.021599	401612.8125
108.030602	30685.660156
121.029404	159125.90625
122.0373	1880457.0
122.048401	132048.0
122.052902	61864.429688
123.044998	26148430.0
123.056198	1765019.0
123.060699	964745.1875
173.521606	16728.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113965
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,4-dihydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CC(=O)O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
INCHIAUX=CFFZDZCDUFSOFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113965
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113965
SCANS=658
51.023998	12272.410156
53.006599	7734.870117
55.019001	15041.769531
62.946602	7394.02002
63.024101	9350.679688
65.039803	11743.040039
67.0187	221568.90625
67.0233	35195.71875
69.034401	102674.203125
71.013603	124896.203125
77.039398	43597.871094
79.055298	17716.640625
80.026604	77978.789062
80.032402	11724.870117
81.034401	400304.09375
81.040398	42998.039062
88.312103	9125.589844
91.4254	11689.049805
93.034401	601704.625
93.041801	54324.261719
93.045197	27133.070312
95.013603	191730.203125
95.021301	18843.539062
95.050003	966527.1875
95.057701	93914.21875
95.060898	35130.910156
105.034401	167458.90625
105.043297	15803.429688
106.042099	79575.367188
108.0215	303942.6875
108.030602	24806.970703
121.029404	141130.09375
122.037201	1390114.0
122.048302	95002.140625
122.052902	50424.800781
123.044998	19768370.0
123.056099	1278494.0
123.060699	731026.375
146.2164	12103.480469
159.434998	11179.650391
205.062393	9136.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113968
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,4-dihydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CC(=O)O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
INCHIAUX=CFFZDZCDUFSOFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113968
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113968
SCANS=659
55.019001	15588.540039
67.0187	138177.09375
69.034401	61007.058594
71.013603	77882.078125
77.039497	23892.990234
79.055397	18975.259766
80.026497	66613.132812
80.032303	17423.869141
81.034401	233003.296875
81.040199	23667.480469
81.043297	9580.480469
93.034401	395535.8125
93.041801	39428.820312
95.013603	113598.703125
95.021202	19932.769531
95.050102	662904.875
95.057701	60101.808594
105.0345	111571.5
106.042297	55691.390625
108.0215	190969.59375
109.865601	8795.879883
121.029404	122750.296875
122.0373	1016516.0
122.048302	69382.851562
122.052902	34768.351562
123.044998	15330600.0
123.056198	1000839.0
123.060699	566779.875
146.239899	10829.400391
173.498703	16423.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113986
PEPMASS=173.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Suberic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113986
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113986
SCANS=665
51.5704	302311.8125
56.9743	322532.3125
57.034302	10410730.0
57.037899	1848051.0
57.0397	473373.3125
58.252399	314646.0
59.013802	333786.6875
62.233002	373132.6875
67.055298	399269.90625
81.034401	3894801.0
81.040199	783476.375
83.050003	20978450.0
83.056297	2544042.0
109.065697	8626215.0
111.081398	152170304.0
111.090897	11830100.0
111.0951	5648441.0
129.091995	9872907.0
129.103699	504522.1875
130.220993	323099.3125
147.717499	395557.0
164.483704	314242.3125
173.081802	109401600.0
173.100006	4807771.0
173.107895	3742605.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113989
PEPMASS=173.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Suberic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113989
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113989
SCANS=666
55.836102	651903.375
57.034302	14981250.0
57.037899	2788414.0
73.796204	685874.0
81.034302	5135929.0
83.050003	30425950.0
83.056198	3357254.0
109.065697	12909260.0
111.081299	224371504.0
111.090897	17632470.0
111.0951	7586029.0
129.091995	13135320.0
148.348495	676530.875
148.690506	691161.125
173.081802	160774800.0
173.100204	7519830.0
173.107498	4515344.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113993
PEPMASS=173.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Suberic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113993
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113993
SCANS=667
57.034302	12692490.0
57.037899	2503197.0
57.0396	1077954.0
79.570801	913511.8125
81.034401	6837454.0
83.050003	28711890.0
83.056	2953383.0
83.059303	1150267.0
109.065697	12523340.0
111.081398	209218592.0
111.090897	16370740.0
111.0952	7607908.0
129.091995	11987390.0
129.658005	819203.3125
133.784393	918204.125
163.502808	886612.125
170.309692	1151867.0
173.081894	157298096.0
173.100098	6923565.0
173.107803	5156049.0
179.190308	996183.375
192.448807	867981.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113995
PEPMASS=173.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Suberic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113995
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113995
SCANS=668
57.034302	9466443.0
57.037899	1744370.0
61.635101	777883.625
64.653198	930430.375
80.9823	828789.6875
81.034401	3616169.0
83.050003	19971720.0
83.056099	2153850.0
109.065697	8526486.0
109.074699	1763465.0
111.081398	166082496.0
111.091003	12960180.0
111.0951	5787213.0
129.091995	10636540.0
173.081802	121691904.0
173.099899	5910382.0
173.107895	3769970.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006113998
PEPMASS=173.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Suberic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006113998
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006113998
SCANS=669
57.034401	6162750.0
63.362099	805428.8125
64.004303	735935.875
81.034401	2071408.0
81.039398	680580.875
83.050003	15603230.0
83.056099	1969918.0
86.770401	717607.875
109.065697	5880937.0
111.081398	107940000.0
111.091103	8609305.0
111.095299	3801717.0
129.091995	6472446.0
173.081894	78592768.0
173.100098	3451518.0
173.107407	2651889.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114001
PEPMASS=173.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Suberic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114001
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114001
SCANS=670
57.034302	1099299.0
60.847	123922.703125
83.050003	4219945.0
83.056	403810.8125
109.065697	518236.09375
111.081299	284758784.0
111.090797	21961050.0
111.095001	10374530.0
126.591499	161041.09375
129.091904	8462835.0
129.104095	498151.3125
140.385803	141149.5
173.081802	16907880.0
173.100098	745780.6875
173.108002	496968.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114004
PEPMASS=173.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Suberic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114004
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114004
SCANS=671
57.034599	1440953.0
83.050003	5171250.0
83.787201	888359.5
90.213997	1022998.0
109.0662	1294829.0
111.081299	480233600.0
111.090897	37962840.0
111.0951	17144590.0
129.091995	13417840.0
129.103607	977600.375
165.239807	857987.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114007
PEPMASS=173.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Suberic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114007
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114007
SCANS=672
64.521103	709710.3125
75.6101	847242.5
76.522003	833287.6875
83.050003	2917663.0
88.2211	906566.375
111.081398	283317312.0
111.091003	22013530.0
111.0952	10114680.0
129.092102	7680434.0
201.857498	731584.625
202.101196	217.919998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114009
PEPMASS=173.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Suberic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114009
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114009
SCANS=673
54.496399	425731.3125
61.012299	498215.40625
65.141998	476439.09375
81.2061	522476.40625
83.050003	1553559.0
83.055099	520306.0
111.081398	99488800.0
111.090897	7873242.0
111.0951	3543918.0
129.091995	2366602.0
141.828796	445727.0
175.085297	507631.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114012
PEPMASS=173.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Suberic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114012
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114012
SCANS=674
57.034401	9648697.0
59.013699	302857.90625
61.952	284084.3125
67.055099	1168524.0
75.882004	300528.6875
78.3209	366446.59375
80.027397	303993.8125
81.034302	3278072.0
83.050003	19480780.0
109.065804	7801775.0
110.759804	394378.90625
111.081398	142121904.0
129.082001	536571.6875
129.092102	8049308.0
154.947296	323334.3125
173.081802	65613380.0
201.289307	630040.875
202.872696	835519.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114015
PEPMASS=173.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Suberic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114015
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114015
SCANS=675
57.034401	8956489.0
59.013802	360244.8125
60.202202	323971.59375
65.820503	254636.796875
67.055298	726967.125
73.951202	262234.5
81.034302	2998844.0
83.050003	21001900.0
109.065804	7771085.0
111.081398	144023104.0
116.147598	385066.8125
116.992401	258422.09375
129.092102	8287838.0
135.409393	280717.6875
158.617706	317230.90625
173.081802	67178960.0
201.071396	372169.90625
201.289703	509342.6875
202.872604	410484.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114018
PEPMASS=173.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Suberic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114018
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114018
SCANS=676
55.223999	293289.3125
57.034302	8830342.0
67.055199	1103882.0
72.2584	323281.0
80.026497	351093.8125
81.034302	3305225.0
83.050003	18487830.0
109.065804	7621729.0
111.081398	131992304.0
111.405296	400060.40625
129.092102	6972658.0
173.081696	62531100.0
201.071594	379345.8125
201.287399	649735.8125
202.874207	571268.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114020
PEPMASS=173.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Suberic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114020
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114020
SCANS=677
57.034401	6880918.0
59.819801	264403.6875
67.055099	789251.625
81.034203	2567181.0
83.050003	15898950.0
109.065804	6385948.0
111.081398	108225400.0
113.915001	273827.1875
129.092102	6076255.0
173.081802	50768008.0
201.071396	313001.3125
201.292007	372948.3125
202.871002	407912.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114023
PEPMASS=173.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Suberic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114023
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114023
SCANS=678
57.034302	5399515.0
57.039501	219750.5
58.339001	189667.5
59.013599	257998.296875
67.055298	689508.3125
68.091202	299716.90625
73.955002	240622.90625
81.034302	1551181.0
83.050003	13126600.0
85.7724	213173.40625
93.516197	202493.0
95.188904	285812.09375
100.6492	210576.203125
109.065804	4749195.0
111.081398	82894632.0
128.086105	242263.296875
129.091995	4471009.0
137.538406	215348.296875
138.924805	204349.796875
142.322693	222858.0
162.806503	211388.90625
173.081696	38574728.0
201.289795	472403.90625
202.872894	440561.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114026
PEPMASS=173.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Suberic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114026
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114026
SCANS=679
51.926102	272299.40625
55.715199	272154.40625
57.034401	492990.8125
63.0821	243315.09375
80.154198	252935.09375
83.049896	2962176.0
111.081299	382885408.0
129.081604	488761.1875
129.091995	9031209.0
173.081299	396156.6875
201.071701	393161.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114029
PEPMASS=173.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Suberic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114029
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114029
SCANS=680
57.0345	560604.6875
58.214401	306568.40625
60.543098	275022.1875
62.689499	369123.0
71.574997	293789.59375
83.049797	2082685.0
85.935898	331551.6875
109.065201	311595.8125
110.758904	720688.5
111.0812	357523008.0
111.4058	820755.1875
112.782501	271296.0
129.091995	8602579.0
201.287094	826289.1875
202.875	746697.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114031
PEPMASS=173.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Suberic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114031
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114031
SCANS=681
83.049896	1061453.0
111.081299	135840704.0
129.091995	2827591.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114034
PEPMASS=173.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Suberic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114034
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114034
SCANS=682
52.862499	96357.117188
58.029701	105204.5
58.525902	101293.398438
69.0373	119479.203125
72.581497	97735.9375
80.607803	118053.0
111.081299	21316170.0
119.341797	103560.398438
129.091904	528126.1875
154.947296	213463.59375
201.289001	325436.40625
202.873596	288636.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114037
PEPMASS=203.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114037
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114037
SCANS=683
50.414501	17784.050781
50.617599	16085.620117
67.879799	18915.410156
72.008904	154099.09375
74.024498	1452253.0
74.0298	196318.09375
74.032303	48994.980469
116.0504	4436508.0
116.0606	346954.0
116.065102	136873.703125
123.045403	23745.660156
129.058105	19414.210938
130.066101	138960.796875
142.066101	1154934.0
142.079605	70158.351562
157.077805	51023.320312
159.092697	832814.0
159.108597	41472.949219
167.7612	17479.650391
181.199707	15562.849609
186.056198	149262.0
203.082596	2708507.0
203.115799	77313.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114039
PEPMASS=203.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114039
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114039
SCANS=684
58.905399	31478.880859
72.009003	144467.703125
74.024498	1696251.0
74.0298	243632.09375
88.763702	38969.660156
89.874199	28862.839844
99.823898	32381.669922
102.603996	35567.429688
105.695198	31969.460938
116.0504	5094198.0
116.060699	393730.40625
116.0653	161988.90625
129.058899	36768.101562
130.065994	143234.5
142.066101	1375703.0
142.079697	63301.480469
150.884995	29797.990234
157.077393	42014.980469
159.092697	1024546.0
159.108704	62681.050781
186.055801	149568.796875
203.082596	3482408.0
203.115707	95570.242188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114042
PEPMASS=203.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114042
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114042
SCANS=685
53.068501	40369.699219
58.6091	38481.828125
58.728199	36847.75
72.008797	210076.5
74.024498	1763276.0
74.0298	245780.203125
96.371696	40021.578125
104.3946	38352.410156
116.0504	5577835.0
116.0606	417447.59375
116.065201	175390.40625
123.0457	66595.796875
127.291298	46203.679688
128.378906	37243.25
129.058899	45300.160156
130.065994	186495.09375
142.066101	1438356.0
142.079498	89874.609375
157.078201	56689.359375
159.092606	1156052.0
173.521805	59810.769531
186.055496	146306.59375
192.770996	39653.648438
203.082596	3737011.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114045
PEPMASS=203.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114045
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114045
SCANS=686
51.348301	42992.71875
54.148201	39815.570312
63.749699	33245.75
65.044502	35865.0
72.008904	125525.101562
72.0131	63953.660156
74.024498	1434702.0
74.0298	196340.0
78.452202	41120.5
79.804398	42756.28125
101.737099	39234.230469
104.274498	34647.070312
116.0504	4260071.0
116.0606	303879.5
116.0653	170497.296875
130.066406	142815.40625
142.066193	1193286.0
159.092697	828194.875
159.184402	34453.441406
186.056396	114949.398438
202.112595	48063.449219
203.082596	2732812.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114048
PEPMASS=203.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114048
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114048
SCANS=687
50.5952	25704.859375
56.451599	29517.240234
72.009201	54589.96875
74.024498	566902.3125
74.029701	81641.539062
101.4487	27615.660156
116.0504	1903686.0
116.0606	133799.296875
124.361702	26764.130859
130.066101	79352.632812
138.786194	26021.990234
142.066193	494989.1875
151.220306	27767.949219
157.077698	31990.349609
159.092606	329214.8125
173.520096	49336.199219
186.056305	77167.242188
203.082703	1256083.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114050
PEPMASS=203.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Tryptophan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114050
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114050
SCANS=688
72.009003	70992.679688
74.024498	175507.5
95.525703	23037.769531
116.0504	3490348.0
116.0606	262855.6875
116.0653	123051.101562
128.051102	37906.199219
130.065994	95774.992188
132.081802	33572.011719
142.066101	1286936.0
142.079498	74804.140625
152.2388	22445.150391
157.078003	29978.359375
159.092606	7079971.0
159.108704	358106.5
159.115601	236221.703125
162.218201	25114.800781
169.358505	25112.119141
173.047897	87964.453125
185.072693	44476.230469
186.056	654708.3125
188.410507	28269.470703
203.082001	32501.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114054
PEPMASS=203.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Tryptophan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114054
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114054
SCANS=689
61.086201	28523.730469
68.327499	32255.910156
74.024803	32451.480469
98.602798	36984.289062
116.0504	930982.125
142.066101	377529.40625
159.092606	2048548.0
159.108597	96644.023438
171.4039	35999.410156
186.055893	218700.203125
207.441193	34504.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114057
PEPMASS=203.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Tryptophan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114057
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114057
SCANS=690
78.344704	10711.75
116.050301	59789.789062
142.066895	22319.490234
147.379196	11796.280273
159.092606	134155.40625
174.707397	12560.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114060
PEPMASS=203.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114060
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114060
SCANS=691
58.4804	39133.589844
72.008904	421047.5
74.024498	5134424.0
90.858002	46812.359375
110.947197	36737.429688
116.0504	12212210.0
129.058197	161375.5
130.066193	355381.8125
132.082001	53425.578125
132.992493	37092.261719
135.826004	39059.230469
142.065994	3006003.0
157.076599	62640.949219
159.078796	92790.5625
159.092804	1823772.0
173.504196	98448.742188
186.056	423811.1875
201.072006	47716.328125
203.082504	6188920.0
203.100906	68877.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114063
PEPMASS=203.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114063
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114063
SCANS=692
56.772701	40502.710938
59.165001	48619.5
60.981098	45126.640625
63.612301	46656.351562
64.6017	43326.75
68.159897	42271.570312
72.008904	364237.6875
74.024498	4749345.0
74.745003	46847.449219
116.0504	11928620.0
129.058304	140827.5
130.066101	391611.3125
136.951904	53002.050781
142.065994	2893932.0
157.078293	59811.179688
159.092804	1567034.0
165.9534	47971.769531
176.222702	43572.5
186.055801	278122.3125
201.290298	67923.351562
202.872894	74466.976562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114066
PEPMASS=203.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114066
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114066
SCANS=693
53.058701	36567.851562
55.7234	38896.851562
70.825798	35652.761719
72.009201	335760.3125
74.024902	3581803.0
83.776299	37101.339844
116.050697	9315478.0
129.058701	108511.796875
130.066406	262414.8125
132.081497	88372.0625
142.066299	2367498.0
153.927597	34432.519531
156.092499	36892.46875
157.076904	86073.609375
159.093002	1348835.0
186.056	274760.90625
201.072296	60736.191406
201.291504	79366.59375
202.870697	66404.648438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114069
PEPMASS=203.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114069
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114069
SCANS=694
52.77	30278.929688
54.1423	28128.890625
64.3834	31918.869141
65.733498	27515.050781
66.094803	30947.589844
72.008797	249308.203125
74.024498	3097703.0
78.379097	32880.410156
103.630302	31931.310547
116.0504	7835053.0
129.057907	44653.289062
130.066101	220210.296875
142.065994	2037496.0
157.076996	57764.230469
159.092804	1161026.0
186.055801	242489.296875
201.071594	40231.320312
201.290604	93364.632812
202.872299	85359.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114071
PEPMASS=203.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114071
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114071
SCANS=695
55.9659	26501.910156
60.355999	31945.109375
64.156502	25203.439453
72.008797	232415.203125
74.024498	2343055.0
94.821098	25096.429688
115.250099	25218.560547
116.0504	6097979.0
129.058502	72994.273438
130.066193	153239.40625
132.081802	37493.070312
142.065994	1413923.0
143.603897	25792.369141
159.092804	954628.125
163.890594	29779.419922
186.055893	169185.703125
188.005005	29666.099609
201.071396	32589.939453
201.290695	72927.328125
202.872101	63251.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114074
PEPMASS=203.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Tryptophan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114074
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114074
SCANS=696
72.009102	131139.0
74.024696	496903.09375
87.179199	30241.689453
116.050499	8056867.0
128.050797	81510.90625
129.057693	55695.941406
130.066406	222223.09375
132.081894	78261.921875
142.066193	2730811.0
157.078003	50819.871094
158.5401	37690.179688
159.092896	15559550.0
160.096405	53891.550781
173.048203	450918.8125
185.072205	120561.796875
186.055893	1574172.0
201.071304	30229.019531
201.287796	73945.453125
202.875107	80938.390625
203.082306	52341.550781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114077
PEPMASS=203.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Tryptophan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114077
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114077
SCANS=697
51.4408	40128.019531
54.586201	52290.628906
61.845798	39518.191406
62.588699	40329.648438
64.775497	40495.628906
72.009003	103880.796875
74.024498	308987.8125
85.586403	43879.550781
93.373299	49412.929688
116.0504	5557468.0
130.066101	120315.0
142.066101	1839313.0
159.092804	11251660.0
173.048096	376382.6875
185.072098	62149.730469
186.055893	1180040.0
201.070602	88616.726562
201.289703	95347.132812
202.872192	104261.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114079
PEPMASS=203.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Tryptophan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114079
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114079
SCANS=698
72.009003	56193.988281
74.024696	232771.203125
87.244598	25083.849609
88.039299	27752.609375
90.122101	24050.689453
92.600197	27439.009766
104.735901	25397.140625
116.050598	4428144.0
129.058105	40116.171875
130.066299	126664.296875
132.081894	58136.621094
142.066193	1424211.0
159.092896	8678770.0
160.096207	40172.570312
173.048401	251955.09375
185.071701	48129.699219
186.056	909793.3125
201.072006	33318.410156
201.289398	60064.28125
202.871201	56215.269531
203.082306	39066.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114082
PEPMASS=203.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Tryptophan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114082
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114082
SCANS=699
54.798801	19482.169922
72.009102	60573.328125
74.024696	207839.90625
116.050598	3022497.0
129.057999	22012.539062
130.066299	68196.210938
132.082397	27211.830078
142.053207	40906.550781
142.066193	1023683.0
159.092896	5946151.0
159.648407	22606.429688
173.048599	158188.796875
186.055893	557296.0
201.069504	24453.039062
201.289398	61350.550781
202.873001	59663.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114085
PEPMASS=203.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Tryptophan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114085
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114085
SCANS=700
67.432198	15924.519531
72.008904	44310.429688
74.024597	147985.90625
81.777901	16492.099609
116.0504	2502405.0
117.054398	17261.980469
128.050293	27881.390625
130.066193	46446.230469
132.082001	34575.75
142.053696	31172.25
142.066101	829492.125
159.092804	4924203.0
173.048096	132009.5
186.055893	497600.09375
201.071304	22292.949219
201.289902	56422.179688
202.872192	45026.980469
203.082108	21249.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114088
PEPMASS=252.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Penciclovir - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114088
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114088
SCANS=701
65.014297	204932.59375
65.998703	69892.09375
66.009697	206190.796875
78.009697	45861.179688
82.040901	151336.796875
90.010101	52021.519531
106.028297	606304.3125
107.012604	80799.101562
107.036102	555798.875
108.020203	742379.5
125.046799	255477.90625
126.0308	1002172.0
132.802902	32354.300781
133.015503	4098675.0
133.028107	240196.90625
133.033096	144932.09375
149.034302	398361.8125
150.042099	7066416.0
150.057007	367091.0
150.063095	243266.0
151.026596	89160.53125
209.104095	56582.519531
210.089096	86762.40625
252.110504	6960409.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114089
PEPMASS=252.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Penciclovir - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114089
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114089
SCANS=702
57.166302	35675.410156
58.048	36820.28125
65.014297	249221.203125
65.998497	68298.359375
66.009598	209695.59375
78.010101	65345.820312
82.040901	158073.796875
90.010101	56229.050781
103.296997	33824.789062
106.028297	593741.3125
107.012398	109645.296875
107.0196	32904.351562
107.036201	580445.5
108.020203	819382.375
117.913803	33751.738281
121.959198	36257.390625
125.0467	252796.5
126.0308	1111355.0
126.042297	75946.40625
133.015503	4390365.0
133.028	262538.0
133.033295	156334.90625
137.072906	34552.480469
140.3741	34154.011719
149.034195	495193.1875
150.042099	6700391.0
150.057007	355279.09375
150.063202	235587.796875
151.025894	99238.890625
162.043503	59626.78125
190.673904	39674.789062
210.088394	98746.148438
252.110397	6649844.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114090
PEPMASS=252.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Penciclovir - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114090
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114090
SCANS=703
57.3866	38695.699219
58.143398	35950.820312
65.014397	214355.296875
65.998703	87537.539062
66.009598	221420.703125
69.732597	44569.070312
78.009697	94064.992188
82.040802	188923.796875
106.028297	626756.625
107.012604	104538.0
107.036102	636795.125
108.020203	939955.875
125.046799	298123.3125
126.030701	1104434.0
133.015503	4556334.0
133.028	289506.3125
133.0336	140882.59375
149.034195	374016.0
150.042099	7401154.0
150.057007	384795.5
150.063095	271608.6875
151.026199	113383.796875
162.042999	56649.371094
209.103806	42945.160156
210.089203	137292.0
232.0849	51852.199219
252.110397	7784506.0
252.142395	243672.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114091
PEPMASS=252.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Penciclovir - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114091
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114091
SCANS=704
62.5061	42431.070312
65.014198	208553.796875
65.998596	42700.601562
66.009499	175332.09375
73.769501	42205.058594
78.009598	42797.460938
82.040802	125768.703125
90.009399	43596.421875
106.028397	549797.8125
107.013	81137.640625
107.036102	576220.8125
108.020203	750985.3125
125.0467	195614.59375
126.0308	934903.5
133.015503	3870501.0
133.028	222591.5
133.033493	132079.0
149.034195	334025.59375
150.042007	6350714.0
150.057007	316709.0
150.063095	219883.40625
151.026505	57876.859375
173.520203	176104.90625
177.762497	47830.949219
207.878204	43921.050781
210.089493	76881.4375
252.110397	6129068.0
252.156204	158240.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114093
PEPMASS=252.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Penciclovir - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114093
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114093
SCANS=705
58.853001	50789.539062
65.014198	167693.296875
66.009598	147515.40625
81.8591	39934.71875
82.040802	192442.40625
82.045998	71201.351562
106.028297	492259.8125
107.012802	71738.132812
107.036102	473869.5
108.020203	621262.8125
109.936401	41991.960938
125.046799	231412.59375
126.030701	849828.3125
133.015396	3321864.0
133.027893	193419.40625
137.072296	55895.078125
149.034103	320874.3125
150.042007	5276251.0
150.057007	263027.3125
150.063095	181285.203125
151.026901	83964.101562
173.520706	156390.40625
210.089401	64377.308594
252.110397	5609234.0
255.177094	43976.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114095
PEPMASS=252.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Penciclovir - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114095
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114095
SCANS=706
65.055199	23080.359375
66.941101	20835.410156
69.888397	21113.039062
84.8293	23767.130859
107.036102	137541.5
108.020897	31483.400391
125.0467	175018.59375
126.0308	83723.742188
133.015503	1476380.0
133.028107	93356.226562
149.035202	39105.21875
150.042007	16761800.0
150.0569	935335.5
150.063095	594615.875
151.025803	40900.449219
152.057999	52741.089844
167.084	29135.199219
175.666794	24124.660156
191.094696	25447.849609
202.102005	370.269989
204.090393	35851.351562
208.055695	71250.3125
209.104706	192862.703125
210.088898	95175.046875
211.884598	22751.509766
220.083694	75952.773438
222.100296	47132.671875
232.084	303534.40625
234.099594	207518.296875
252.110504	381331.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114097
PEPMASS=252.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Penciclovir - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114097
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114097
SCANS=707
64.0065	54474.878906
65.014397	667122.625
65.998497	128908.296875
66.009804	425039.40625
67.030197	58293.621094
78.009598	176381.203125
79.017601	99088.546875
82.040901	386926.0
90.009598	79706.0625
97.630302	43122.648438
98.0354	49734.671875
105.020897	52199.929688
106.028503	1536172.0
107.012398	352716.0
107.0364	1302794.0
107.061798	82932.976562
108.020302	2512962.0
114.4869	44476.320312
119.0616	64856.640625
125.046997	557619.1875
126.030998	1691549.0
133.015594	8819799.0
137.072205	72310.65625
149.034393	824914.3125
150.042099	13594930.0
151.026093	123767.296875
162.042603	84339.46875
173.503693	91984.117188
191.413406	56686.351562
201.070999	58955.730469
201.286896	116993.5
202.874496	112097.101562
204.088806	91098.476562
209.104401	134837.09375
210.088196	271250.59375
220.085907	69382.867188
238.816193	55818.78125
252.110107	19129280.0
253.113007	155766.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114099
PEPMASS=252.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Penciclovir - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114099
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114099
SCANS=708
56.626202	49710.5
62.033699	48036.960938
64.006599	60115.359375
65.014397	749810.6875
65.998398	160780.40625
66.009804	456077.8125
67.0298	47204.128906
73.767502	40626.289062
76.418404	49084.601562
78.009697	252920.203125
79.0177	97231.640625
80.025002	62151.539062
82.041	419152.3125
82.241501	51223.828125
82.2855	55380.160156
87.6008	39745.730469
88.849998	44109.128906
90.010002	96360.757812
105.020798	91516.359375
106.004898	42906.121094
106.028603	1713983.0
107.012497	262601.5
107.036301	1626558.0
108.020401	2948660.0
125.046997	654967.6875
126.030998	1788999.0
128.277206	43796.289062
133.015594	10029750.0
137.020203	48571.089844
137.072693	79464.359375
143.850601	61952.171875
149.034302	959568.375
150.042099	16649680.0
151.026199	148242.5
151.045807	72185.140625
162.042206	70715.476562
185.084106	43632.609375
201.291702	51226.628906
202.348801	51525.128906
204.090393	47897.320312
209.104401	119303.898438
210.088593	321765.6875
220.084503	78947.007812
234.102493	57165.089844
252.110107	18391160.0
253.112701	160819.703125
261.745697	48548.558594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114100
PEPMASS=252.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Penciclovir - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114100
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114100
SCANS=709
51.173302	62301.191406
54.663898	78301.84375
64.006599	84939.453125
65.014503	461132.40625
65.998497	75126.882812
66.009804	344056.5
77.085098	53197.050781
78.009804	207629.90625
82.041	311197.5
90.009499	97193.796875
92.4701	65869.828125
106.028603	1081859.0
107.012703	188309.59375
107.036301	1285291.0
108.020401	2269002.0
119.062103	59949.789062
123.667099	57526.699219
125.046997	524250.5
126.030998	1337892.0
133.015594	7705323.0
149.034302	855089.1875
150.042099	13015770.0
151.045807	89929.59375
162.041702	62863.488281
201.071594	82359.75
201.291	134490.703125
202.871796	136849.296875
209.104797	117645.601562
210.088196	220711.90625
227.445099	66848.953125
252.110107	15176310.0
253.113403	152445.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114103
PEPMASS=252.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Penciclovir - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114103
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114103
SCANS=710
55.145901	42935.660156
65.014503	407896.6875
65.998596	86032.070312
66.009697	276111.5
78.009697	87155.070312
78.018204	37038.429688
82.040901	210813.796875
82.099503	44724.699219
89.457497	46232.160156
93.385201	39871.789062
93.750504	44806.769531
95.743401	39790.589844
105.0215	39114.539062
106.028503	883535.375
107.012497	213439.59375
107.0364	831852.875
108.020401	1446065.0
125.046898	388775.3125
126.030998	970732.6875
133.015594	5317120.0
137.072006	46400.410156
149.034393	493422.40625
150.042099	9316629.0
151.026993	45632.441406
173.165405	55398.898438
201.070801	71533.40625
201.290695	116871.796875
202.871796	118414.5
209.104996	83197.140625
210.088303	151083.09375
252.110107	11119080.0
253.112106	84192.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114105
PEPMASS=252.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Penciclovir - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114105
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114105
SCANS=711
60.172001	29914.259766
63.1082	33232.289062
65.014397	164156.40625
65.789597	39808.890625
65.998703	43701.859375
66.009804	136560.90625
66.567497	32164.490234
66.7267	29025.910156
67.0299	35563.699219
69.984802	29021.490234
71.776199	35339.589844
72.6838	29957.710938
78.009697	50817.378906
79.017502	36627.609375
82.040901	131261.296875
106.028503	476598.3125
107.012398	90488.25
107.0364	407060.59375
108.020401	841722.125
125.046898	196320.40625
126.030998	541513.5
129.830795	31926.199219
133.015594	2821390.0
137.070908	32162.839844
149.034195	237667.09375
150.042099	4918702.0
201.2883	66994.453125
202.873199	61065.679688
210.088501	101770.796875
252.110107	6203539.0
253.113495	69272.328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114107
PEPMASS=252.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Penciclovir - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114107
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114107
SCANS=712
65.998497	5302.669922
66.010201	6797.100098
82.040703	7983.879883
85.485199	5219.220215
86.629204	5258.740234
107.0364	98273.75
108.0205	42423.820312
117.470299	5321.47998
125.046898	132191.796875
126.0308	22083.070312
128.778397	6348.560059
133.015594	1037374.0
137.072205	9867.820312
149.0345	33908.710938
149.536499	22744.730469
150.042099	12363230.0
150.550797	20607.890625
152.057693	54992.789062
167.082703	19395.140625
177.078796	14237.860352
179.093399	8495.169922
191.094406	8813.679688
195.088593	7693.129883
201.288193	13016.919922
202.874695	14755.580078
204.088898	49404.0
209.104401	163798.0
210.088394	69721.59375
216.088394	9837.790039
220.083893	73335.203125
222.099304	30723.009766
232.083893	220471.296875
234.099396	142073.796875
252.110107	1393090.0
252.993896	7212.240234
253.112793	245897.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114109
PEPMASS=252.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Penciclovir - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114109
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114109
SCANS=713
85.5914	18368.230469
103.444199	18943.679688
107.0364	234505.0
107.236801	21362.150391
108.020401	96974.882812
114.307503	19002.980469
125.046898	369249.5
126.030998	76282.632812
133.015701	2571494.0
149.034393	51799.679688
150.042099	29535340.0
151.045593	28143.900391
152.057693	131810.5
167.082794	59122.46875
169.800201	17082.390625
177.079193	31134.490234
187.565598	17236.259766
191.920593	20132.689453
201.071503	24144.710938
201.2901	21927.439453
204.089294	113513.101562
209.104507	394694.8125
210.088394	165585.203125
216.089798	29646.019531
220.083603	161859.90625
222.099396	63944.71875
232.084	600457.125
234.099503	338785.0
252.110199	1441988.0
253.112793	475517.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114111
PEPMASS=252.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Penciclovir - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
INCHI=InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
INCHIAUX=JNTOCHDNEULJHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114111
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114111
SCANS=714
88.157303	42018.820312
102.2994	44548.800781
107.036499	312003.90625
108.020401	114370.203125
108.699699	44012.488281
119.118103	44951.851562
121.887001	44162.628906
125.047096	431976.1875
126.030998	99798.8125
133.015701	2884819.0
136.364594	44735.070312
149.034195	70364.929688
149.536102	88425.773438
150.042099	34282040.0
150.552094	79450.796875
151.045303	149604.40625
152.0578	133722.796875
201.071396	53204.550781
201.287003	149350.703125
202.874695	149504.0
204.089005	146506.0
209.104401	426063.3125
210.088394	173248.59375
216.088699	44729.179688
220.084106	240358.40625
222.100204	59606.371094
232.083603	614947.0
234.099396	439952.8125
235.0401	44647.71875
252.110107	987444.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114112
PEPMASS=291.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylenediaminetetraacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114112
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114112
SCANS=715
58.005798	541392.375
58.009399	86202.15625
58.108101	60479.128906
59.013699	281501.40625
70.030098	72018.328125
72.0457	81813.210938
74.024597	231100.796875
75.008499	1129533.0
75.014	151975.09375
79.267197	64656.179688
86.024498	943200.125
88.040199	9377061.0
88.046997	1018309.0
88.050003	306446.1875
100.0401	388611.5
101.047997	258816.796875
101.055099	97862.71875
114.056	1024845.0
115.064003	80387.15625
129.067001	817417.8125
131.082306	408991.09375
132.030106	1101874.0
132.042404	67002.726562
141.068298	92602.21875
141.102798	190256.59375
143.082504	1446413.0
145.098206	1416204.0
155.045395	69066.101562
157.062302	139133.40625
157.098099	5046254.0
157.114105	224771.09375
157.1203	180338.59375
159.1138	8347192.0
159.130005	435598.3125
159.136398	259129.5
171.077393	1373946.0
185.093094	923751.125
187.072296	1267090.0
189.088196	548197.125
196.385895	62982.078125
197.057297	128950.898438
215.067398	1320805.0
229.083405	478978.59375
233.078094	230876.703125
247.093597	2063296.0
273.072998	5499513.0
291.083588	13106520.0
295.184692	59001.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114113
PEPMASS=291.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylenediaminetetraacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114113
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114113
SCANS=716
58.005798	542843.8125
59.013599	423448.5
63.806499	134695.09375
67.986298	152926.09375
68.748398	142812.0
74.025002	196205.296875
74.3498	132398.703125
75.008499	1167913.0
86.024498	1051989.0
88.0401	10973910.0
88.046997	1172894.0
100.040497	288097.3125
101.047897	497299.6875
101.657898	140887.90625
114.056	858076.6875
116.523697	151044.296875
129.066803	872319.875
131.082703	509076.5
132.029999	1309083.0
141.103897	186748.203125
143.082596	1573329.0
145.098099	1567536.0
157.060593	161197.0
157.098099	5473111.0
157.114197	257941.203125
159.113693	9487525.0
168.666794	141870.59375
171.077393	1558630.0
173.516602	308409.5
185.093002	995578.8125
187.072403	1448015.0
189.088196	714170.3125
197.057907	212422.796875
203.103699	1683960.0
215.0672	1614916.0
229.082794	526429.0
233.078796	158228.796875
247.093796	1977096.0
262.764709	146991.40625
273.072998	6172879.0
291.083588	17091740.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114114
PEPMASS=291.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylenediaminetetraacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114114
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114114
SCANS=717
55.5453	147996.703125
58.0061	289877.8125
58.0089	114135.796875
59.013901	184755.796875
68.942902	107383.703125
75.008598	844172.875
85.219101	126265.101562
86.024399	541637.375
88.040199	6777891.0
88.046997	771374.3125
100.040703	150542.203125
101.048203	237086.296875
101.868301	133402.0
113.414299	133138.40625
114.056099	660130.625
128.499603	125268.601562
129.067001	583093.875
131.082703	398513.0
132.030197	952250.1875
143.082504	1084736.0
145.098206	887993.375
148.105103	137094.0
157.098206	3437845.0
157.1138	158084.40625
159.1138	6118049.0
159.130096	399996.6875
171.077698	1133412.0
175.362106	139402.5
185.093399	599857.625
187.072693	982731.625
189.087601	456668.1875
203.103806	1006081.0
215.067398	817532.6875
229.082901	414598.90625
233.078995	161675.5
247.093704	1617095.0
273.073212	4430432.0
291.08371	12046650.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114116
PEPMASS=291.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylenediaminetetraacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114116
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114116
SCANS=718
51.833698	92371.070312
58.0061	230217.90625
59.014	169867.59375
68.785797	96655.976562
73.130501	88502.640625
75.0084	606423.625
86.024399	596494.8125
88.040199	4634010.0
88.046997	463505.3125
88.0504	168378.5
89.966599	88530.96875
90.849899	91520.023438
91.143303	91085.296875
100.040802	138258.09375
101.0485	190292.5
108.171402	121844.5
114.056	398769.0
129.066895	544445.0
131.083298	231176.09375
132.030304	497336.6875
141.104294	131047.796875
143.082596	622109.8125
145.098099	834065.3125
153.083099	99191.671875
157.098206	2235814.0
159.1138	3485569.0
170.700607	90014.367188
171.077606	539789.375
173.518799	286932.0
185.093094	379304.8125
187.072403	552778.3125
189.087997	276805.40625
202.101303	247.580002
203.1035	648290.3125
215.067001	549293.8125
229.083603	195585.796875
239.733994	92504.703125
247.093704	721133.125
273.072998	2262502.0
289.633301	96121.726562
291.083496	6172752.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114117
PEPMASS=291.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylenediaminetetraacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114117
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114117
SCANS=719
58.006199	139915.40625
59.013802	162085.59375
61.345299	64993.039062
62.973801	77223.523438
74.025101	100750.703125
75.0084	434568.09375
76.071602	80574.523438
86.024498	333569.59375
87.585503	67987.898438
88.040199	3228803.0
88.046997	365839.6875
100.040398	64741.75
101.048599	124271.601562
104.155602	71760.90625
114.056	408900.3125
129.066696	284382.59375
131.083298	160776.796875
132.030197	326061.6875
134.145706	68102.5625
143.082504	604558.5
145.098099	412588.1875
147.007004	81131.992188
157.098099	1701927.0
157.113602	84360.289062
159.1138	2942509.0
159.163406	71256.148438
167.430099	66607.09375
171.077393	461877.90625
173.521103	153725.703125
185.093094	364630.1875
187.072495	466460.6875
189.088104	234369.296875
189.449493	73115.546875
203.1035	658250.625
215.0672	518815.40625
229.084106	132614.703125
233.080399	90616.75
247.093796	770802.8125
273.072998	2271670.0
291.083588	5451138.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114119
PEPMASS=291.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylenediaminetetraacetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114119
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114119
SCANS=720
86.025803	11081.299805
88.040199	67440.992188
99.0401	8487.490234
105.217796	10346.580078
106.685204	6798.379883
114.056099	35774.480469
119.3433	7858.240234
127.454498	9061.459961
127.8666	8512.209961
130.914093	8256.049805
132.029907	36808.710938
141.103394	27685.839844
143.082993	22625.470703
157.098099	159864.5
159.1138	921392.875
159.136703	34126.679688
171.077606	73216.171875
184.594894	10458.349609
185.093002	342470.3125
187.072495	75209.023438
189.088394	33123.058594
201.110703	29442.910156
201.120193	28093.449219
215.067307	167408.703125
229.083206	322585.90625
233.077896	46272.519531
245.078293	25910.220703
247.093704	861719.8125
247.123795	27981.619141
273.072998	7809493.0
273.125092	213649.296875
274.077789	15436.69043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114121
PEPMASS=291.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylenediaminetetraacetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114121
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114121
SCANS=721
81.370499	9256.410156
84.676697	7917.169922
88.040199	66452.179688
89.8881	8896.889648
114.056	29393.669922
132.030304	25193.210938
141.103195	24342.509766
143.083206	18708.25
144.923294	10182.969727
156.292892	8892.490234
157.098297	152343.90625
159.1138	790598.3125
159.130005	40493.960938
159.136398	28579.269531
169.802399	9002.570312
171.077499	81121.453125
185.093094	316161.0
187.072693	64174.609375
189.088196	34322.75
201.110703	33856.269531
202.102005	493.380005
203.127304	17063.369141
215.067307	173418.90625
229.083206	263835.5
233.077896	43940.609375
245.077698	22594.949219
247.093796	784937.8125
247.123795	24587.539062
273.072998	7127794.0
273.125	200668.5
274.076996	16315.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114123
PEPMASS=291.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylenediaminetetraacetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114123
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114123
SCANS=722
86.025398	8314.5
88.040298	60604.71875
114.055801	30199.359375
115.348801	8550.219727
119.174797	8147.549805
132.030502	25165.560547
141.104095	17031.759766
143.082703	20251.130859
157.098297	149142.90625
159.1138	786699.875
159.129898	38677.289062
159.137207	24591.890625
171.077499	76884.140625
173.2155	8480.480469
185.093094	302531.8125
187.072403	63479.480469
189.088394	38918.621094
194.667694	8440.339844
201.110596	28016.220703
201.120895	23326.550781
215.067398	158781.296875
222.707596	8082.22998
229.083206	265276.3125
233.078003	29532.130859
245.078796	19900.460938
247.093796	750179.125
247.1371	21233.75
273.072998	7253110.0
273.124908	200964.296875
274.077209	17032.640625
294.205505	8334.44043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114125
PEPMASS=291.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylenediaminetetraacetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114125
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114125
SCANS=723
75.912003	9974.30957
77.074097	9372.379883
88.040199	45927.828125
103.128403	10056.230469
106.1362	10120.830078
107.168297	9563.169922
114.055801	32596.199219
131.214493	10228.480469
132.030396	28282.300781
141.103394	31371.869141
143.083405	11584.259766
157.098297	149801.203125
159.1138	756543.375
171.077606	66353.15625
185.093094	304083.6875
187.072403	70996.5
187.091202	18584.640625
189.088196	38631.609375
201.110504	35625.648438
202.102295	476.75
203.137894	12277.490234
215.0672	147107.90625
218.6194	9560.05957
229.083206	283577.90625
233.078995	25310.470703
243.692596	10772.839844
245.079498	21292.259766
247.093796	787035.3125
247.123993	27382.009766
273.072906	7221850.0
273.10849	224008.09375
273.124908	202580.5
274.078186	15621.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114127
PEPMASS=291.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylenediaminetetraacetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=KCXVZYZYPLLWCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114127
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114127
SCANS=724
88.0401	31219.710938
94.310799	8869.200195
97.865799	9571.549805
114.056396	20949.099609
132.030106	19939.849609
141.103806	18026.320312
143.082794	12090.19043
150.342896	8815.209961
157.098404	109677.203125
159.1138	611684.8125
171.077393	57014.339844
173.496399	17417.710938
185.093002	257233.796875
187.072693	49079.648438
189.087997	26732.619141
192.503799	8549.759766
203.103607	279269.90625
215.048096	9377.139648
215.067505	112520.601562
229.083099	215952.5
233.0793	19798.490234
245.080307	17695.599609
247.093704	568397.125
247.123795	19453.939453
273.072906	5930952.0
273.125092	164060.40625
274.077087	17096.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114129
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114129
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114129
SCANS=725
50.560501	46279.410156
62.964001	74965.351562
77.879501	42829.640625
78.953102	934452.625
78.958801	27093470.0
78.9646	3365161.0
78.9673	1060767.0
88.141602	56778.171875
92.025497	99476.851562
93.355904	48951.25
96.969398	7211069.0
96.977303	699133.3125
96.980698	250068.0
107.036201	473123.3125
134.047104	5968012.0
134.059906	363561.90625
134.064896	192874.0
138.980103	363904.6875
150.979996	779564.125
173.495804	218013.796875
192.990799	217303.59375
211.001404	704388.875
216.164398	48181.828125
217.048798	45255.210938
252.9254	50001.578125
270.879303	50483.648438
323.079102	51414.230469
346.056	4239531.0
355.541107	52531.550781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114131
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114131
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114131
SCANS=726
50.935902	67696.59375
52.460201	69685.367188
70.185898	68433.59375
77.823402	60467.609375
78.561096	54197.398438
78.953003	1133129.0
78.958801	33567992.0
78.9646	4112421.0
78.9673	1356266.0
81.247002	74065.273438
96.601898	62779.179688
96.969398	9373457.0
96.977303	916764.0
96.980698	328584.0
98.450401	70517.65625
107.036201	541216.375
134.047104	7248998.0
134.059799	435077.09375
134.064896	248436.296875
134.339203	62094.519531
138.980103	523888.59375
150.979996	1051939.0
173.517807	591528.3125
192.990707	326326.40625
211.001297	952809.3125
346.055908	5744943.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114133
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114133
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114133
SCANS=727
56.138901	72368.882812
60.7868	64368.410156
62.963902	86217.867188
73.891403	61860.570312
78.953102	1161956.0
78.958801	33836500.0
78.9646	4147377.0
78.9673	1308647.0
96.961601	306815.5
96.969398	9113871.0
96.977303	872647.3125
96.980698	379841.3125
107.036201	447998.8125
134.046997	7029266.0
134.059906	420480.90625
134.065399	194357.59375
138.979996	440287.5
150.979996	1108449.0
170.080002	66498.976562
173.493805	235662.0
192.990601	331322.1875
193.369003	74022.148438
211.001404	775137.0
294.385986	67979.679688
320.46579	73479.179688
341.078796	77785.742188
346.056091	5595017.0
347.062012	84680.453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114135
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114135
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114135
SCANS=728
78.953003	787113.1875
78.958801	23154220.0
78.9646	2812624.0
78.9673	898036.875
85.666901	73008.117188
95.469498	72167.328125
96.969398	6260409.0
96.977203	562052.0
96.980698	255944.796875
107.035896	350799.8125
134.046997	5217016.0
138.979996	343208.90625
150.980103	859759.375
173.493393	207521.5
177.1987	80597.429688
192.990601	253718.5
211.001205	726025.3125
241.330994	74781.90625
311.53421	76599.859375
346.055908	3864433.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114137
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114137
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114137
SCANS=729
77.4655	49023.640625
78.953102	404107.3125
78.958801	11644630.0
78.9646	1508091.0
78.9673	396326.1875
90.713898	46404.921875
96.969398	3079548.0
96.977303	292037.59375
107.036003	164473.59375
134.047104	2415090.0
138.980301	152051.40625
150.979904	391090.3125
168.446106	47617.75
173.496307	322376.59375
192.991592	109251.601562
205.778198	54676.25
211.001602	262620.59375
346.056	1566950.0
356.663391	59155.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114139
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114139
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114139
SCANS=730
94.5243	9362.700195
96.6035	9399.620117
96.969398	61380.230469
96.9758	24183.810547
114.120201	11550.69043
116.793404	14471.219727
126.580902	10461.980469
134.046997	102066.296875
135.415894	10957.629883
138.979904	115750.898438
144.127396	12379.280273
150.979996	692312.625
150.995193	41628.699219
171.828903	12685.610352
192.990601	452281.5
198.570694	13574.830078
202.102203	575.26001
211.001404	4175327.0
211.026093	169276.09375
211.035995	133163.296875
239.042007	16156.19043
265.975494	15671.780273
302.008209	61064.980469
302.043915	25864.869141
331.421997	15020.410156
347.058807	158164.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114141
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114141
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114141
SCANS=731
90.861397	21576.359375
96.969398	111573.296875
96.975304	25755.570312
101.727898	22109.699219
134.047104	164461.296875
138.979904	217450.203125
139.885803	24507.990234
150.979996	1394565.0
150.995407	102192.796875
178.819504	30896.460938
192.990494	843936.3125
202.102097	670.98999
211.001404	8000465.0
211.026093	319591.3125
211.035995	224957.296875
212.006897	38399.511719
219.317703	31921.240234
347.060303	84382.5625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114144
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114144
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114144
SCANS=732
95.198601	41574.039062
96.968597	53031.351562
101.599701	55247.179688
107.070602	57070.789062
107.8311	60250.800781
113.365997	60043.449219
115.724602	58090.730469
134.047501	113539.5
138.979599	110351.296875
150.979706	784891.375
157.785797	72950.070312
173.490906	210253.09375
192.990799	289073.6875
211.001404	4741877.0
225.608002	85597.796875
318.344299	89541.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114146
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114146
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114146
SCANS=733
93.402397	25718.240234
95.776703	26268.5
98.772301	24332.210938
99.029999	26638.070312
123.987701	33298.410156
129.152206	29216.259766
138.199402	34424.890625
138.980103	63098.308594
150.979706	214293.59375
173.4953	298035.0
192.990097	142166.796875
211.001404	1823474.0
211.024994	66913.101562
302.01001	67954.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114148
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114148
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114148
SCANS=734
99.780899	9202.629883
104.795998	9809.620117
131.033295	13153.19043
138.980606	17813.009766
150.979996	131738.703125
159.842194	18242.880859
173.518005	62052.46875
192.990707	92288.140625
202.102203	580.599976
211.001404	817904.6875
211.025803	29149.539062
227.466904	16807.880859
302.009186	78276.703125
328.997009	33564.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114150
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114150
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114150
SCANS=735
68.017799	57538.558594
78.9589	38873500.0
92.025497	139541.796875
96.969398	11232390.0
101.357002	62351.058594
106.799004	51889.191406
107.036301	440945.0
134.047195	7368702.0
135.0513	87995.65625
138.980103	588128.875
150.980194	1047214.0
160.467606	56832.230469
162.979904	71235.59375
174.981201	74310.59375
192.990707	378153.3125
201.072495	71356.109375
202.873993	61199.21875
211.001297	1342868.0
218.576904	56543.589844
304.649292	51396.039062
346.056	13150070.0
347.059509	475737.8125
350.121002	61999.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114152
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114152
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114152
SCANS=736
52.024799	52751.488281
65.133102	72118.007812
66.073303	54605.519531
78.9589	35148760.0
79.152603	79863.546875
96.969299	10139720.0
107.036301	434703.90625
120.799103	64375.429688
134.047195	6560130.0
135.050705	108467.296875
135.801895	55695.089844
138.979996	498854.3125
150.165207	70745.929688
150.980103	850699.375
192.990707	328115.0
197.559006	60915.199219
201.071899	84982.523438
201.289001	157346.40625
202.871597	148241.0
211.001297	1239118.0
346.056213	11993500.0
347.058594	399330.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114154
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114154
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114154
SCANS=737
50.398399	60051.929688
61.3339	60467.570312
62.964001	73691.65625
78.7659	63900.070312
78.9589	38218940.0
79.152397	76335.039062
92.025703	66111.03125
96.969299	11235010.0
107.036102	468727.5
134.047195	6859543.0
135.051193	176294.40625
138.979996	516674.59375
150.980194	1038067.0
192.991104	382003.1875
201.289703	152345.90625
202.872406	151841.40625
211.001404	1361689.0
269.062714	71214.726562
346.056213	9831072.0
347.058685	225468.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114156
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114156
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114156
SCANS=738
63.509701	50796.621094
65.136299	65909.273438
73.842598	54962.960938
78.9589	33387320.0
85.352303	59249.429688
92.025703	73085.382812
96.969398	9234845.0
107.036301	398767.40625
111.009903	56765.550781
130.0168	65166.378906
130.083801	58326.921875
134.047195	5939298.0
135.050903	91683.773438
138.980103	384079.1875
150.980301	912940.8125
192.991104	328257.09375
201.071396	85038.351562
201.285904	108761.898438
202.875305	98378.773438
211.001205	1090865.0
245.977295	65296.429688
302.243195	62259.28125
346.056	8183021.0
347.058197	270937.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114158
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114158
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114158
SCANS=739
60.604801	52390.589844
72.387199	65432.019531
78.9589	32280620.0
79.152397	78888.757812
92.025398	102888.296875
96.969398	8894192.0
100.090897	81975.296875
107.036301	329627.3125
134.047195	6136977.0
138.980103	432016.5
150.980194	930571.125
160.032394	63305.789062
192.990494	309128.09375
201.072296	82179.789062
201.289795	142444.40625
202.872299	152114.796875
211.001404	934162.375
273.845306	68994.796875
311.11911	64832.179688
344.685608	65714.421875
346.056213	7345342.0
347.058289	242762.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114160
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114160
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114160
SCANS=740
96.969597	76281.59375
100.769096	18448.029297
107.359901	18518.109375
127.808296	26482.859375
134.046906	125464.0
138.980103	216282.0
150.980103	1108312.0
167.134705	31990.880859
192.973694	49178.230469
192.990707	676202.3125
201.072205	64080.289062
201.288101	99884.796875
202.873993	108819.703125
211.001404	6999425.0
212.004898	108752.398438
298.273987	31901.039062
347.061005	43236.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114162
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114162
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114162
SCANS=741
96.969299	82228.40625
98.9701	46952.761719
122.181602	50057.808594
130.929993	58988.148438
134.047394	126949.601562
138.980301	147898.40625
144.0354	58776.839844
150.968307	74363.210938
150.980103	1112343.0
192.990707	576492.8125
201.287903	204691.203125
202.8741	224157.796875
211.001495	7469002.0
212.0056	138289.0
221.031494	70117.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114163
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114163
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114163
SCANS=742
95.5121	36075.789062
111.604103	46734.320312
132.946396	52802.609375
134.047195	86491.890625
136.264694	50506.75
137.236404	53850.53125
138.979599	108668.796875
150.968307	82140.632812
150.980103	981445.625
192.990799	619285.3125
201.070496	170338.40625
201.292099	179646.796875
202.871902	130811.601562
206.567001	61452.269531
211.001404	6016988.0
212.004196	169927.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114165
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114165
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114165
SCANS=743
96.969498	34945.511719
99.552002	41559.441406
115.256897	41417.039062
134.046906	98248.546875
138.980392	91185.203125
150.980103	855311.5
192.990494	461322.90625
201.289902	227430.40625
202.871994	168165.40625
203.155304	55689.261719
211.001495	5379012.0
212.003998	81799.210938
247.116196	59219.699219
260.984314	68791.8125
304.294891	76429.0625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114167
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114167
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114167
SCANS=744
96.969704	42005.0
134.047394	98143.289062
138.979401	97726.59375
150.980194	652888.0
171.175995	43724.820312
175.872192	48410.828125
192.990799	464551.59375
201.071594	77115.617188
201.290695	108984.703125
202.869904	121415.5
211.001404	4410435.0
258.037506	61374.570312
271.734985	53173.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114169
PEPMASS=122.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Niacin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114169
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114169
SCANS=745
51.022999	44653.550781
51.026001	22962.130859
78.034203	17934.839844
120.277496	11896.209961
122.022797	1039201.0
122.033699	99362.453125
130.049896	12763.769531
151.618393	13973.370117
153.2715	15194.629883
173.4953	20125.779297
202.075699	8812.379883
202.098297	434.859985
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114171
PEPMASS=122.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Niacin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114171
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114171
SCANS=746
51.0238	61517.25
51.026699	15178.650391
52.898499	9841.299805
53.316101	10547.669922
57.174999	9972.570312
60.3964	9803.94043
78.034798	44428.269531
122.024597	1594064.0
122.035599	153287.5
122.040497	57902.148438
202.101196	401.269989
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114173
PEPMASS=122.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Niacin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114173
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114173
SCANS=747
50.475601	11860.860352
51.0238	61759.640625
67.651398	11026.509766
78.034599	42902.089844
96.466904	11050.849609
105.356903	11901.099609
112.524002	12326.070312
122.024597	1206661.0
122.035599	107786.203125
122.0401	34279.171875
155.699493	11833.860352
173.495605	18579.369141
180.096603	13573.080078
189.039093	12341.030273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114175
PEPMASS=122.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Niacin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114175
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114175
SCANS=748
51.023899	39444.558594
51.026199	17878.230469
56.3377	17174.699219
58.8894	15803.070312
61.827499	16842.0
64.903801	17046.509766
78.035004	41128.421875
82.262001	15411.230469
109.120903	16884.75
113.269997	16208.830078
122.024597	1312845.0
122.035599	123919.601562
140.731995	17607.419922
160.345505	18494.210938
173.520294	39812.941406
200.516205	16219.080078
202.101395	404.190002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114177
PEPMASS=122.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Niacin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114177
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114177
SCANS=749
51.023701	58434.488281
51.026699	15377.480469
60.371101	10040.990234
78.034698	35679.179688
79.931999	10392.719727
80.4496	10449.349609
80.710197	10060.019531
88.876297	11138.959961
103.743202	9218.589844
104.318298	10200.320312
122.024597	1096244.0
122.035599	95429.382812
122.040298	34316.300781
155.837997	11804.480469
160.393494	10790.360352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114180
PEPMASS=122.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Niacin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114180
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114180
SCANS=750
56.610298	3506.639893
78.034698	77424.039062
78.040398	13484.75
82.946098	6758.950195
82.951202	3501.580078
84.943604	5124.089844
94.292503	3408.139893
94.531097	3796.370117
108.625397	3866.800049
118.157097	3659.73999
122.024498	12321.280273
202.101395	412.940002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114182
PEPMASS=122.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Niacin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114182
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114182
SCANS=751
51.023602	2321639.0
52.019001	185609.59375
60.6759	110715.796875
78.034599	2609537.0
85.902397	103411.601562
113.470497	114827.796875
122.024498	15911220.0
201.072006	121767.898438
201.289703	188386.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114184
PEPMASS=122.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Niacin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114184
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114184
SCANS=752
51.023701	2334279.0
57.4664	123181.296875
59.548901	140375.703125
66.362	119320.203125
74.559601	110459.398438
78.034599	2568358.0
92.417198	145579.59375
122.024498	16995940.0
201.070099	166300.40625
201.290894	289747.90625
202.871201	248504.796875
205.490005	124953.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114186
PEPMASS=122.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Niacin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114186
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114186
SCANS=753
50.721699	138411.09375
51.023701	2350413.0
71.450401	150019.09375
78.034599	2586077.0
122.024498	17447310.0
173.508698	153706.09375
201.289307	324710.09375
202.872299	292194.1875
205.476898	150571.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114189
PEPMASS=122.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Niacin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114189
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114189
SCANS=754
51.023602	1832769.0
52.0191	168399.09375
65.019897	136196.703125
77.3722	124601.796875
78.034599	2271061.0
85.8899	126321.0
90.877197	128453.601562
122.024498	14217580.0
131.613403	135119.0
201.289505	255403.0
202.872406	243776.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114191
PEPMASS=122.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Niacin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114191
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114191
SCANS=755
51.023602	1375684.0
68.538399	115996.703125
78.034599	1855731.0
122.024498	11143230.0
128.428696	102038.796875
137.266098	113657.203125
148.302994	111609.203125
201.289307	350273.5
202.873199	359810.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114193
PEPMASS=150.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Paracetamol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114193
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114193
SCANS=756
52.019402	5704.819824
78.034599	21016.160156
78.040001	6563.589844
80.303101	3457.75
92.026901	8774.629883
93.034302	15038.299805
97.948303	3660.580078
103.931198	6235.319824
106.029701	16508.539062
107.037399	2298173.0
107.046501	240641.0
107.050598	77970.132812
108.045197	140032.796875
108.054497	15318.719727
108.725197	4138.149902
118.029602	84543.148438
131.037399	7946.390137
132.045303	48438.300781
134.024597	43331.878906
148.647095	5068.069824
149.048096	12700.509766
150.055695	2494293.0
150.070602	174153.90625
150.077194	83105.3125
173.498093	9466.830078
203.979507	5311.310059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114195
PEPMASS=150.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Paracetamol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114195
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114195
SCANS=757
50.830002	7785.919922
77.326302	7636.390137
78.034698	33265.78125
79.375	7431.319824
91.931297	8813.969727
93.034401	22711.25
103.9319	10348.860352
106.0299	22436.75
107.037399	3402466.0
107.046501	361861.5
107.050598	106974.5
108.045303	223176.203125
108.054398	24467.0
108.979103	8514.660156
118.029503	99575.398438
131.037506	12741.19043
132.045395	78257.84375
134.024597	54956.378906
149.048798	14421.339844
150.055801	3527941.0
150.070602	243823.296875
150.077194	114102.398438
202.101395	284.670013
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114198
PEPMASS=150.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Paracetamol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114198
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114198
SCANS=758
75.035698	9270.629883
78.035103	19454.070312
82.676102	8848.299805
93.034798	17922.439453
106.0299	21219.199219
107.037498	2363520.0
107.0466	241684.40625
107.050697	76792.859375
108.045403	145702.40625
108.054199	14502.549805
112.507797	8335.80957
118.029602	71164.273438
126.937698	9185.80957
130.916901	9133.349609
131.037598	9788.110352
132.045197	48793.128906
134.024307	40161.011719
150.055801	2536201.0
150.070694	177990.90625
150.077301	77612.882812
168.203201	10655.839844
199.358902	10033.480469
202.101105	419.130005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114200
PEPMASS=150.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Paracetamol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114200
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114200
SCANS=759
78.035103	11138.240234
86.4729	8957.55957
97.948402	8334.719727
103.369003	9586.950195
103.931602	15720.570312
107.037399	1326263.0
107.046501	134346.0
107.050598	47003.859375
108.045303	94104.703125
109.4748	9957.589844
118.029602	41715.488281
132.046005	21406.359375
134.024902	26296.570312
142.820404	10179.389648
150.055801	1328163.0
150.070602	91382.359375
150.077393	48109.96875
179.608597	10096.169922
202.101395	284.850006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114203
PEPMASS=150.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Paracetamol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114203
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114203
SCANS=760
59.826599	4453.189941
61.122898	4037.949951
78.034897	4731.339844
84.046097	5423.450195
92.026901	5872.390137
103.8134	4065.26001
103.931602	7983.129883
107.037498	590940.125
107.0466	61769.589844
107.050598	19324.949219
108.045303	35277.058594
118.0298	14589.410156
132.046097	10412.120117
134.025497	7590.129883
149.050095	4692.529785
150.055893	636586.8125
150.070694	43268.300781
150.077499	20793.419922
160.746399	4129.02002
173.498596	14848.0
202.101105	400.709991
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114205
PEPMASS=150.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Paracetamol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114205
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114205
SCANS=761
54.303799	212773.296875
64.026398	224083.5
66.479202	233548.0
68.888298	251731.90625
75.766701	222720.5
78.034897	939905.6875
93.034698	514642.6875
106.0299	889211.625
107.037697	150473200.0
108.045601	9785153.0
116.182602	216922.5
118.0299	4238184.0
131.037598	416999.1875
132.045502	2722041.0
134.024994	2224428.0
135.048996	217390.5
149.048401	686056.875
150.056107	128077400.0
201.287994	373258.1875
202.873505	293302.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114208
PEPMASS=150.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Paracetamol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114208
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114208
SCANS=762
51.004101	282929.59375
78.034798	487587.09375
78.888397	256644.40625
83.455597	280892.40625
84.573502	296391.8125
106.0299	575148.1875
107.037598	66253520.0
108.045403	4032524.0
118.029701	1933908.0
120.599602	342149.3125
132.045395	1431047.0
134.024994	1149945.0
149.048599	400969.3125
150.055893	52811660.0
181.406998	251754.703125
201.288498	814875.125
202.8741	915988.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114210
PEPMASS=150.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Paracetamol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114210
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114210
SCANS=763
50.537102	112694.796875
57.085899	108655.203125
78.034698	313941.09375
78.8778	112073.898438
92.026901	191992.5
93.034401	239368.40625
106.0299	335058.8125
106.299202	118892.203125
107.037598	40882600.0
108.038002	161684.0
108.045403	2768270.0
118.029701	1251211.0
132.045502	736847.3125
134.024796	636391.0
149.048004	221118.796875
150.055893	32940140.0
201.289001	309226.1875
202.873001	341630.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114212
PEPMASS=150.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Paracetamol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(cc1)O
INCHI=InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
INCHIAUX=RZVAJINKPMORJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114212
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114212
SCANS=764
57.728901	68918.617188
60.193901	66145.476562
65.419403	62787.140625
78.034599	344845.6875
80.253799	60133.199219
85.976601	73534.796875
93.034401	237582.90625
106.029701	203100.90625
107.037598	34225568.0
108.045403	2188689.0
118.0224	74530.046875
118.029701	979080.1875
131.038193	79276.953125
132.045395	524971.8125
134.024597	595780.3125
149.048401	133382.0
150.056	26327960.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114215
PEPMASS=160.957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dichlorophenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Cl)Cl)O
INCHI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
INCHIAUX=HFZWRUODUSTPEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114215
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114215
SCANS=765
61.008099	41208.039062
62.1026	12153.299805
89.002998	404107.0
89.009903	51680.238281
99.926201	19444.960938
116.9282	55085.851562
124.979797	1060533.0
124.991203	83352.367188
124.996201	42465.539062
160.956497	5899008.0
160.973099	360130.59375
160.979904	199764.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114217
PEPMASS=160.957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dichlorophenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Cl)Cl)O
INCHI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
INCHIAUX=HFZWRUODUSTPEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114217
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114217
SCANS=766
61.008202	43605.710938
63.205601	15382.860352
64.861504	14776.740234
64.865402	15584.459961
72.350304	13605.650391
89.002998	431373.8125
89.009804	61165.300781
99.9263	28795.5
116.928398	68816.296875
124.979797	1269532.0
124.991096	105131.398438
124.995903	45574.011719
142.924194	15105.929688
160.956497	6167669.0
160.973099	369497.3125
160.979904	215429.296875
199.045898	14546.05957
202.101501	291.399994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114219
PEPMASS=160.957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dichlorophenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Cl)Cl)O
INCHI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
INCHIAUX=HFZWRUODUSTPEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114219
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114219
SCANS=767
61.007999	57994.960938
89.002998	395173.0
89.009804	52244.019531
89.013496	19534.580078
99.926102	25722.5
116.9282	63715.558594
116.936798	18365.039062
124.979698	1096893.0
124.991096	86924.15625
124.995903	44790.910156
132.9814	13591.030273
160.956497	5397351.0
160.973099	329148.40625
160.979996	185318.0
171.149796	14454.169922
198.375504	14801.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114221
PEPMASS=160.957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dichlorophenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Cl)Cl)O
INCHI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
INCHIAUX=HFZWRUODUSTPEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114221
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114221
SCANS=768
52.235199	14033.429688
61.0084	26009.800781
61.809399	14090.0
63.3438	13358.459961
64.486702	16166.320312
67.2593	15111.120117
73.028702	13973.290039
78.515701	14149.679688
84.7192	12650.990234
89.002998	352377.8125
89.009804	49398.800781
90.890701	13659.120117
99.925903	31187.300781
116.928497	46854.488281
124.979797	980283.5
124.991203	81959.460938
147.424103	14508.0
160.956497	5072371.0
160.973099	311617.6875
160.979996	164884.5
173.518097	25343.050781
178.099899	15966.05957
201.303406	16150.129883
202.101196	433.910004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114223
PEPMASS=160.957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dichlorophenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Cl)Cl)O
INCHI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
INCHIAUX=HFZWRUODUSTPEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114223
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114223
SCANS=769
61.008202	30360.970703
61.0112	14010.530273
69.279297	12508.849609
70.444504	12424.490234
87.327301	16907.160156
89.002998	313195.40625
89.009804	35981.640625
91.914497	13444.570312
92.3526	14584.379883
99.925598	19655.800781
116.928299	67832.59375
117.6521	12135.910156
124.979797	855238.5
124.991302	68682.65625
142.362701	12417.040039
160.956497	4360100.0
160.973206	259552.09375
160.979996	157407.90625
173.499298	30396.390625
202.101395	309.299988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114225
PEPMASS=160.959
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dichlorophenol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Cl)Cl)O
INCHI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
INCHIAUX=HFZWRUODUSTPEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114225
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114225
SCANS=770
51.8801	12687.480469
59.494499	15892.669922
91.247498	12202.030273
124.979797	255528.59375
137.757294	13863.330078
139.122894	11772.879883
160.956604	169211.40625
173.500198	21253.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114227
PEPMASS=160.959
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dichlorophenol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Cl)Cl)O
INCHI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
INCHIAUX=HFZWRUODUSTPEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114227
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114227
SCANS=771
70.272202	11473.019531
79.239601	13080.419922
83.819298	13918.019531
124.979698	172003.09375
142.925598	15072.889648
160.956497	109283.398438
173.522293	14381.519531
202.101395	426.209991
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114229
PEPMASS=160.957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dichlorophenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Cl)Cl)O
INCHI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
INCHIAUX=HFZWRUODUSTPEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114229
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114229
SCANS=772
53.319599	18636.099609
53.979301	18858.060547
61.008301	1660494.0
88.771698	23772.349609
89.003197	13744820.0
89.235497	37229.390625
99.000504	194139.90625
100.933601	49989.460938
101.924004	129942.5
116.927902	29545.169922
116.947304	52418.308594
118.927002	243338.296875
124.595398	49185.710938
124.979897	32184140.0
125.366402	60168.679688
160.394806	245274.59375
160.956604	124173000.0
161.218704	29824.099609
161.521301	233060.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114231
PEPMASS=160.957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dichlorophenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Cl)Cl)O
INCHI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
INCHIAUX=HFZWRUODUSTPEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114231
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114231
SCANS=773
50.933998	339285.59375
61.008301	4013084.0
63.3568	331320.09375
69.075699	331032.90625
89.003197	32433350.0
99.000504	419707.6875
101.924004	366283.59375
115.087799	291742.6875
118.926498	660696.6875
119.7444	324804.3125
124.980003	85639024.0
128.649506	421678.40625
160.395798	704080.375
160.956696	372486592.0
161.519806	511666.90625
201.069901	487298.09375
201.291306	566989.0
202.872406	657410.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114232
PEPMASS=160.957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dichlorophenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Cl)Cl)O
INCHI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
INCHIAUX=HFZWRUODUSTPEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114232
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114232
SCANS=774
51.534401	554719.375
61.008301	2458701.0
64.4207	600287.625
66.933296	533330.3125
89.003197	24505310.0
112.377403	549540.1875
122.7705	555427.125
124.980003	64852112.0
145.834396	589843.0
160.956802	267784400.0
175.144302	713003.625
201.069901	715627.8125
201.288101	1035426.0
202.8741	1365391.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114235
PEPMASS=160.957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dichlorophenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Cl)Cl)O
INCHI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
INCHIAUX=HFZWRUODUSTPEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114235
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114235
SCANS=775
61.008301	1334103.0
74.875099	398949.8125
89.003197	12846300.0
94.690903	468459.0
100.071297	453380.40625
114.442398	467338.40625
118.926598	954677.875
124.980003	31131210.0
128.492798	437244.59375
129.943604	452229.40625
140.856903	436117.09375
150.765793	601671.1875
160.169098	498186.90625
160.956802	130057600.0
201.072296	706007.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114237
PEPMASS=160.957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dichlorophenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Cl)Cl)O
INCHI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
INCHIAUX=HFZWRUODUSTPEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114237
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114237
SCANS=776
61.008301	593379.875
89.003197	5307284.0
96.237	228014.40625
101.924004	565834.875
109.434998	201507.203125
118.927002	880850.375
124.980003	12382660.0
137.623199	270840.5
160.956802	55850280.0
201.071304	361552.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114239
PEPMASS=160.957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dichlorophenol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Cl)Cl)O
INCHI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
INCHIAUX=HFZWRUODUSTPEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114239
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114239
SCANS=777
53.5438	60061.070312
66.898499	62563.808594
118.926102	73069.242188
124.979897	891106.625
132.533905	62431.46875
160.956207	195233.90625
201.292099	96460.203125
202.869705	109648.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114241
PEPMASS=160.957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dichlorophenol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Cl)Cl)O
INCHI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
INCHIAUX=HFZWRUODUSTPEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114241
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114241
SCANS=778
58.622601	9566.549805
68.908401	8044.109863
72.088997	8042.600098
88.369102	8467.669922
96.828697	8137.140137
116.928596	10214.849609
116.947403	60104.601562
118.926598	83622.03125
124.979797	956180.625
134.735397	9116.290039
142.944	14984.589844
160.956696	73941.59375
161.913803	19734.720703
161.959702	20735.480469
173.501602	12049.830078
201.071198	10126.589844
201.289993	30732.419922
202.872498	29519.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114242
PEPMASS=164.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Phenylalanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114242
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114242
SCANS=779
72.003799	25941.919922
72.008904	647056.6875
72.013901	119584.898438
72.016602	24333.660156
91.055099	82508.148438
91.062103	11472.480469
103.055603	6888.919922
116.050697	6118.140137
118.066803	13986.759766
146.060806	17877.220703
147.044998	2207245.0
147.059494	159089.90625
147.065704	67610.65625
164.071701	1536617.0
164.088593	95906.617188
164.095901	48935.070312
202.101196	385.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114244
PEPMASS=164.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Phenylalanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114244
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114244
SCANS=780
51.184799	14111.990234
61.060299	12044.740234
69.309601	14571.769531
69.719597	12819.230469
72.008797	729249.625
72.013901	133161.09375
84.717201	13425.139648
91.055099	88322.15625
91.348099	13701.19043
118.066704	17707.509766
131.173706	15924.200195
147.044998	2278167.0
147.059494	155913.203125
147.065704	74367.296875
164.071594	1628391.0
164.088593	101935.796875
182.058899	15417.889648
202.101303	483.540009
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114246
PEPMASS=164.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Phenylalanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114246
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114246
SCANS=781
51.095501	12987.620117
67.952103	12826.450195
72.008797	626107.5
72.013901	109149.296875
74.1558	13575.450195
75.969803	14586.419922
91.055	69985.789062
100.230499	13396.139648
143.533493	15368.129883
147.044998	2103177.0
147.059402	144995.40625
147.065704	65631.789062
164.071594	1482574.0
164.088593	89423.96875
179.469604	12966.620117
186.824005	14536.839844
187.448395	14276.839844
202.101196	350.910004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114248
PEPMASS=164.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Phenylalanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114248
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114248
SCANS=782
56.5252	10964.830078
72.008797	528733.0
72.013901	105138.898438
91.055	58173.519531
91.061699	24970.169922
147.044998	1730966.0
147.059494	126676.601562
147.065796	52588.519531
153.274307	13865.019531
164.071594	1192159.0
164.088593	78209.296875
164.095703	37093.300781
195.152206	12314.580078
202.101303	334.73999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114250
PEPMASS=164.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Phenylalanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114250
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114250
SCANS=783
72.008797	394713.40625
72.013802	69641.59375
78.417198	12027.990234
81.5243	11231.209961
86.112297	10499.629883
91.055099	35915.300781
91.061096	15588.490234
96.081497	11382.929688
118.2425	13452.219727
137.325699	11510.620117
147.044907	1104459.0
147.059296	76418.203125
147.065796	37370.589844
164.071594	723565.3125
164.088806	41118.488281
173.495804	22739.849609
202.100998	403.23999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114252
PEPMASS=164.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Phenylalanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114252
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114252
SCANS=784
65.915802	3598.060059
72.008797	266860.8125
72.013901	47420.011719
81.043098	3438.179932
102.530899	3992.26001
103.055199	27885.060547
118.635101	3681.290039
146.060806	15354.480469
147.044907	5373426.0
147.059601	368814.3125
147.065704	171484.90625
164.071594	98747.539062
168.821396	4111.810059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114254
PEPMASS=164.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Phenylalanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114254
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114254
SCANS=785
62.942101	14934.480469
64.260696	14356.209961
67.520302	13661.25
72.008904	164992.40625
72.013802	34721.410156
87.310097	16282.280273
104.049103	17468.789062
147.044998	3830396.0
147.059601	273248.0
147.065796	113575.796875
152.485992	15998.469727
164.072006	34724.859375
169.645294	18749.0
173.520294	29696.419922
202.101501	603.219971
205.369995	17464.689453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114256
PEPMASS=164.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Phenylalanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114256
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114256
SCANS=786
51.539398	9781.469727
52.327499	10339.25
58.5835	8660.219727
67.454201	10481.339844
72.008904	31409.359375
72.013	12987.070312
88.097603	10089.900391
126.3255	11582.230469
137.973694	10624.099609
147.044998	787827.0
173.518295	26134.480469
184.400497	10773.450195
202.101593	700.98999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114258
PEPMASS=164.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Phenylalanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114258
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114258
SCANS=787
54.6576	90453.5
60.7323	82977.726562
62.281399	94684.703125
72.008904	10947940.0
72.016098	314872.8125
75.018799	101226.296875
91.055099	1788283.0
99.4049	89639.171875
103.055099	377886.1875
118.0662	178224.59375
121.682297	98608.59375
146.061203	221828.59375
147.044998	27611600.0
164.071701	15665800.0
164.086105	130255.398438
201.071701	137498.59375
201.289795	231059.90625
202.872696	206529.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114259
PEPMASS=164.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Phenylalanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114259
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114259
SCANS=788
62.545399	87788.210938
64.613899	86172.101562
72.009003	10349710.0
91.055199	1666482.0
95.4842	91722.40625
103.055397	312097.1875
118.065598	107238.203125
124.831299	103797.796875
146.061401	176101.703125
147.045105	26278860.0
164.071701	16144290.0
201.289093	211123.796875
202.873199	207888.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114261
PEPMASS=164.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Phenylalanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114261
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114261
SCANS=789
50.3787	103682.796875
54.8405	94513.101562
55.0364	90681.34375
55.841499	90582.21875
61.099499	109404.703125
72.008904	9782254.0
91.050201	98537.1875
91.055099	1476551.0
103.055	356447.0
118.066002	138808.59375
141.4095	117799.296875
147.044998	27124430.0
164.071701	16212210.0
201.288696	237653.40625
202.873199	222900.0
202.934006	106293.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114263
PEPMASS=164.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Phenylalanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114263
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114263
SCANS=790
50.470501	94840.960938
67.254097	80442.070312
68.096199	72973.507812
72.009003	9270243.0
91.055298	1657779.0
96.493698	84390.921875
97.8545	77713.007812
103.055298	230220.90625
112.057503	88436.140625
118.066704	265038.6875
146.061996	98351.953125
147.045105	22843330.0
164.071793	13531600.0
173.502701	172614.40625
179.905899	100185.5
201.291199	264458.0
202.871002	237903.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114265
PEPMASS=164.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Phenylalanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114265
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114265
SCANS=791
53.134602	78220.773438
62.561501	74864.132812
72.009003	7750317.0
91.055199	1273269.0
103.055199	252202.09375
115.591003	89091.507812
118.0662	129772.0
126.490402	84841.273438
146.060501	140122.40625
147.045105	20229760.0
164.071701	11695980.0
181.806702	95075.6875
183.895401	94051.40625
207.771896	93405.15625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114268
PEPMASS=164.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Phenylalanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114268
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114268
SCANS=792
72.008698	5213727.0
72.692596	54041.109375
103.658997	69251.5625
146.061203	158526.796875
146.554596	132928.203125
147.044907	88896808.0
147.537506	101429.601562
164.071198	309036.3125
201.290207	116283.398438
202.872498	121141.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114270
PEPMASS=164.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Phenylalanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114270
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114270
SCANS=793
53.599201	107193.296875
57.795399	104570.203125
72.008698	4265188.0
72.013496	137739.296875
103.055099	150445.796875
130.128098	109251.898438
146.060898	174028.703125
147.044907	80816784.0
147.538498	108318.101562
201.285599	145523.796875
202.874298	152631.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114272
PEPMASS=164.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Phenylalanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114272
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114272
SCANS=794
58.770599	85169.851562
72.008797	3114579.0
81.366501	75942.921875
91.055298	85317.882812
116.715302	84407.09375
146.060593	129094.898438
147.044907	59264352.0
147.536407	101441.296875
164.070801	128945.101562
173.503403	95280.132812
190.373505	95776.890625
201.289993	222115.5
202.871307	204197.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114275
PEPMASS=164.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Phenylalanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114275
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114275
SCANS=795
72.008698	2950764.0
85.522697	68739.882812
112.652603	77929.34375
114.236397	77968.953125
121.653198	82948.679688
146.060806	105389.398438
147.044907	55456480.0
147.536896	96628.8125
164.070999	114323.101562
201.070496	114727.898438
201.290695	159160.796875
202.871002	147182.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114278
PEPMASS=164.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Phenylalanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114278
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114278
SCANS=796
65.313698	49767.929688
68.175102	49284.328125
72.008698	2377399.0
80.262299	58992.261719
91.054901	67320.101562
127.745598	61745.109375
144.557602	52408.148438
146.060806	139403.203125
146.554794	87511.523438
146.769897	58277.859375
147.044907	43670152.0
147.537994	79671.359375
164.070602	91857.609375
201.070297	85428.867188
201.290207	135704.796875
202.873199	126102.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114280
PEPMASS=190.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=HIAA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114280
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114280
SCANS=797
63.491299	7793.009766
83.209396	7393.609863
103.043098	17375.339844
116.050301	601219.625
116.0606	56269.199219
118.030899	11105.480469
118.066299	12085.450195
119.050301	17060.699219
131.037399	309948.40625
132.045395	66145.523438
133.029205	36495.859375
143.039703	10692.200195
144.045197	12224410.0
144.059296	833411.375
144.065201	434924.1875
145.053101	109964.398438
146.060898	8776422.0
146.075104	580201.6875
146.081299	302132.59375
146.238693	13127.549805
148.040497	19304.289062
159.033295	17745.550781
160.040207	259389.703125
160.064499	13841.530273
173.500504	17279.279297
175.026596	24074.449219
190.050705	141177.5
205.391205	8795.450195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114282
PEPMASS=190.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=HIAA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114282
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114282
SCANS=798
50.719299	8528.629883
60.088001	7576.939941
82.265404	8666.910156
82.532303	7496.72998
83.286903	7577.609863
103.042801	13741.540039
105.624298	8242.280273
116.050301	524191.3125
116.060699	45210.210938
119.050499	13000.799805
124.139	7613.75
131.037506	259639.703125
131.049606	21598.789062
132.044998	29482.800781
135.159698	9223.280273
143.037796	10999.959961
143.535095	8137.27002
144.045303	10380930.0
144.059296	718685.8125
144.065308	358946.5
145.053101	91864.703125
146.060898	8000838.0
146.075195	547049.3125
146.081406	270683.09375
148.041306	9736.179688
159.033493	17789.619141
160.040298	134557.796875
175.0271	29685.75
190.050705	125387.398438
195.119797	9071.280273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114284
PEPMASS=190.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=HIAA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114284
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114284
SCANS=799
50.006802	8149.240234
59.853401	7349.580078
63.605	7687.689941
65.649902	7792.72998
94.868103	9216.419922
103.043297	8245.179688
116.0504	356166.09375
116.060799	30038.519531
116.080299	7887.709961
119.050598	11906.160156
131.037506	161594.296875
132.045395	29668.580078
133.030396	11100.919922
138.411194	8444.339844
144.045395	7596107.0
144.059402	509451.90625
144.065308	277919.90625
145.053207	58862.710938
146.061005	5732383.0
146.075302	382740.1875
146.081406	202316.59375
160.040207	100547.796875
175.027206	54857.71875
190.050903	97918.5
202.101501	372.100006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114286
PEPMASS=190.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=HIAA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114286
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114286
SCANS=800
76.3675	9143.019531
106.203796	8119.140137
116.0504	159652.09375
129.639496	7941.939941
131.037292	65041.199219
132.044907	8876.139648
144.045303	3480369.0
144.059402	271793.3125
144.065506	120743.601562
145.053207	29977.669922
146.060898	2659118.0
146.075195	203675.90625
146.081604	89933.492188
160.040207	35494.359375
175.029007	17121.089844
190.050598	46664.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114289
PEPMASS=190.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=HIAA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114289
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114289
SCANS=801
51.507	21781.439453
63.848598	22452.259766
65.098396	23104.919922
85.030197	27862.960938
116.050499	90456.851562
116.058601	24780.630859
131.037704	65935.851562
144.045395	2238910.0
144.059494	160929.796875
146.061005	1405119.0
146.075302	106529.898438
160.039902	29822.330078
163.308197	25937.050781
173.497299	104498.601562
199.6138	26072.560547
202.100998	453.339996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114292
PEPMASS=190.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=HIAA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114292
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114292
SCANS=802
60.210201	9196.900391
65.039001	7999.970215
65.058403	12240.19043
65.062798	7857.850098
90.034599	12326.230469
91.054802	26385.730469
93.034698	20143.560547
99.190598	9392.099609
103.042297	70262.867188
116.050301	2217703.0
118.029999	11921.780273
118.065697	25220.830078
119.050102	64520.261719
131.037506	994051.5
132.044998	36844.808594
133.029999	19339.019531
143.037796	27461.900391
143.567307	31520.560547
144.045197	39662360.0
144.525696	27651.410156
145.052505	315421.59375
145.5728	24710.960938
146.060806	28202390.0
146.551102	26972.199219
147.063904	45857.039062
160.040207	142865.09375
173.500595	14356.129883
190.050705	376146.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114294
PEPMASS=190.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=HIAA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114294
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114294
SCANS=803
57.7383	9622.219727
65.143303	11081.110352
91.055199	22726.179688
93.034401	25513.220703
94.029602	10915.589844
103.042397	72247.632812
115.043098	13814.419922
116.050301	2323925.0
117.035103	13337.110352
118.0299	10472.759766
118.065498	28109.490234
119.050003	54942.339844
131.037506	1022778.0
131.462708	10179.94043
132.045395	44857.160156
133.0298	14977.280273
142.030396	15289.639648
143.038696	19323.869141
143.571503	101670.101562
144.045303	42718288.0
144.521301	100684.101562
145.052597	341904.90625
145.577103	69364.476562
146.060806	30114990.0
146.546799	66639.632812
147.064102	58197.398438
148.039307	13522.650391
160.040298	146005.90625
190.050797	380547.8125
201.291	15608.55957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114296
PEPMASS=190.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=HIAA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114296
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114296
SCANS=804
52.029099	10717.75
54.631599	11313.730469
65.039597	11768.679688
66.456497	11392.769531
71.246002	10322.110352
91.055099	32676.609375
93.034302	19683.169922
103.042397	70193.976562
116.050301	2301335.0
118.065399	33928.160156
119.050102	65619.351562
131.037399	1125699.0
132.045197	42351.390625
138.647293	13158.80957
143.038803	23578.740234
143.570404	83327.898438
144.045197	44340560.0
144.522202	82209.382812
145.052505	364333.3125
145.576202	60122.351562
146.060699	31715730.0
146.547699	59211.359375
147.063797	55337.679688
160.040207	156087.40625
190.050705	371501.40625
197.127197	14286.740234
202.871597	13585.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114298
PEPMASS=190.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=HIAA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114298
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114298
SCANS=805
69.038002	9787.009766
79.971901	11810.900391
91.055397	27311.169922
93.034401	34083.980469
99.385803	13836.650391
103.042297	72789.742188
116.050301	2285958.0
118.065804	30745.789062
119.050003	68301.679688
131.037506	966921.1875
132.044907	38011.429688
133.029404	20453.990234
143.037598	32822.429688
143.570297	100272.601562
144.045303	42814140.0
144.522293	95574.65625
145.052704	323590.90625
145.575897	63427.53125
146.060806	30025170.0
146.548096	77419.132812
147.063904	42017.878906
160.040298	175526.203125
190.050705	398320.1875
201.291397	16218.889648
202.871307	18275.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114301
PEPMASS=190.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=HIAA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114301
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114301
SCANS=806
53.563099	8017.109863
72.0215	10233.860352
91.055	21828.810547
93.034302	18354.189453
103.042397	62942.78125
115.042702	17463.539062
116.050301	1894790.0
117.034302	11727.110352
118.030701	13160.349609
118.065804	35855.828125
119.049797	55442.960938
121.136299	11248.620117
131.037506	923800.625
131.334793	11737.969727
131.574905	12703.5
132.044907	32061.109375
133.028503	17122.169922
142.030594	15968.25
143.038406	23099.259766
143.570007	74494.726562
144.045197	37658220.0
144.522903	76550.828125
145.052399	289521.40625
145.575394	48802.609375
146.060806	26687960.0
146.548492	52122.601562
147.063995	57272.820312
160.040207	150431.90625
190.050797	345449.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114305
PEPMASS=190.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=HIAA - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114305
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114305
SCANS=807
51.0495	110320.296875
57.675598	111006.101562
62.486599	119899.101562
76.490601	118778.601562
108.019402	108561.0
144.045593	181092.40625
145.576202	209199.203125
146.060806	111429600.0
146.548599	304703.1875
147.064102	216672.40625
160.0401	648959.5
173.502304	261259.40625
201.069901	198996.5
201.290298	420755.90625
202.871597	484448.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114307
PEPMASS=190.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=HIAA - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114307
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114307
SCANS=808
51.1353	6841.459961
55.625702	8244.980469
56.665699	8073.350098
65.743896	11375.400391
67.370499	8637.950195
68.733597	7716.430176
116.050598	15641.5
120.044296	12582.519531
131.037399	20091.019531
132.045502	65552.28125
133.030396	22606.730469
144.0457	237943.09375
145.052795	20669.990234
145.577103	89112.28125
146.060806	48018352.0
146.547104	78835.726562
147.064407	23129.060547
148.038803	12985.089844
160.040405	226819.703125
190.050797	4033941.0
191.054001	149910.703125
201.290207	13243.860352
202.869904	17858.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114309
PEPMASS=190.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=HIAA - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114309
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114309
SCANS=809
51.024601	10867.980469
52.0317	9511.080078
55.646702	10416.910156
57.613499	10989.009766
61.614101	9117.30957
70.176697	11909.389648
71.013901	11276.080078
116.050697	23590.880859
132.045593	60996.308594
133.0298	41536.390625
144.0457	258176.0
145.052795	19220.310547
145.576508	105730.796875
146.060898	53914280.0
146.547897	108927.703125
148.039398	16347.099609
159.033493	15826.509766
160.040405	254257.90625
190.050903	3572154.0
191.054001	157872.5
201.2901	17174.609375
202.870895	16379.719727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114311
PEPMASS=190.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=HIAA - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114311
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114311
SCANS=810
50.132	8720.820312
74.772797	9413.990234
94.028999	10856.879883
131.037598	22351.730469
132.045502	59526.101562
133.030106	20285.019531
144.045807	233021.09375
145.052505	14812.419922
145.578506	60063.230469
146.060898	52273680.0
146.287094	13306.570312
146.545898	50880.230469
148.039505	23104.679688
159.033707	16168.419922
160.040298	269214.5
190.050903	3239343.0
191.053894	137888.796875
195.986801	16511.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114314
PEPMASS=190.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=HIAA - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114314
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114314
SCANS=811
73.506302	10107.900391
116.050301	20628.060547
131.037094	22431.939453
132.045303	41998.699219
133.029907	18935.550781
144.045502	201815.59375
145.052094	14880.129883
145.575897	71535.882812
146.060806	44847448.0
146.548096	70278.242188
147.060898	13840.530273
148.039902	13584.589844
160.040298	215010.09375
182.037506	12869.25
190.050797	1704070.0
191.054092	133174.796875
201.289307	18559.519531
202.871704	13995.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114316
PEPMASS=204.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dl-3-Indolelactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114316
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114316
SCANS=812
68.518997	130362.398438
72.992798	3788991.0
72.997902	589103.0
73.000702	178011.5
74.000603	517513.1875
75.0084	587826.625
76.445999	148361.5
79.724503	129807.0
80.709702	117850.203125
80.811699	111210.796875
81.946602	121363.0
114.348999	124240.296875
116.0504	11272990.0
116.060699	1051778.0
128.0504	7649695.0
128.062195	578189.5
129.057999	628294.0
130.065994	11387470.0
130.078094	857386.875
140.0504	410226.59375
142.065994	10036480.0
142.080002	679830.1875
146.061005	649059.3125
156.046402	378945.3125
157.053207	193445.703125
158.060898	24792190.0
158.077103	1548237.0
158.083801	809523.375
173.520493	334244.59375
186.055893	8260160.0
186.076401	381940.8125
202.101395	331.570007
204.066498	31815520.0
204.089493	1513987.0
204.099899	1059663.0
205.370895	132714.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114319
PEPMASS=204.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dl-3-Indolelactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114319
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114319
SCANS=813
56.998402	22730.230469
58.914299	14973.519531
68.285202	12703.120117
72.987999	96651.90625
72.992897	2382219.0
72.9981	426393.3125
73.000702	76985.617188
74.000702	380010.3125
74.005997	67916.460938
75.008499	380119.5
75.014	64656.210938
101.039902	12170.55957
115.043198	25267.320312
116.050499	6365678.0
116.060799	591757.5
116.0653	203669.09375
128.050507	4783996.0
128.062393	388689.8125
128.067505	143130.296875
129.058395	387960.3125
129.070404	32492.539062
130.066193	6656246.0
130.078293	532011.125
130.083496	217632.0
131.050995	13076.290039
132.082306	28204.300781
140.050507	283351.5
140.063904	21377.279297
142.066193	5421717.0
142.080002	387258.40625
142.085907	161291.59375
144.045502	33252.960938
146.061096	383117.90625
146.074997	27578.669922
156.045502	240464.09375
157.053207	139546.09375
158.061096	12347760.0
158.077301	741461.6875
158.083893	419218.90625
160.076508	58888.578125
174.057007	12326.889648
186.056107	4009562.0
186.076599	201957.796875
186.085098	138430.203125
204.066696	13616160.0
204.089798	663249.3125
204.099792	415439.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114321
PEPMASS=204.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dl-3-Indolelactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114321
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114321
SCANS=814
56.997898	52896.671875
57.000801	19053.029297
72.929802	16856.169922
72.987701	85317.976562
72.992897	2556432.0
72.9981	438980.5
73.000603	99915.976562
74.000702	404091.0
74.005997	73153.859375
75.008499	400740.3125
75.013702	65384.550781
75.369598	16738.009766
79.4561	17231.880859
115.043098	35413.898438
116.0504	7546416.0
116.060699	694718.6875
116.065201	250766.0
128.050507	6189366.0
128.062302	481745.5
128.067398	202008.40625
129.058197	424045.59375
130.066101	8194800.0
130.078201	624737.8125
130.083405	299998.09375
132.082397	32874.96875
134.696793	16460.980469
140.050507	368515.0
142.066101	6739701.0
142.079895	475682.59375
142.0858	208866.0
144.045395	47934.46875
146.061096	465441.09375
146.075195	33125.828125
146.100006	18725.5
156.045395	295191.8125
157.053207	180963.0
158.061005	14887100.0
158.077194	880226.8125
158.083801	533434.6875
160.076599	56722.910156
173.497101	25713.75
180.437607	20610.210938
186.056	4754834.0
186.076508	243656.40625
186.085007	154777.40625
204.066605	16683780.0
204.089706	791697.8125
204.099594	525092.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114323
PEPMASS=204.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dl-3-Indolelactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114323
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114323
SCANS=815
54.1759	18436.859375
54.840099	16001.070312
56.998001	41452.398438
60.59	20597.400391
61.029499	16989.609375
65.193703	17212.339844
72.300598	15354.629883
72.987701	82079.109375
72.992798	2451691.0
72.998001	426556.3125
73.000504	86003.21875
74.000603	370641.0
74.005699	58545.230469
75.0084	405668.8125
75.013702	60023.71875
95.6082	17738.050781
97.917099	16268.419922
110.239197	18435.710938
115.042999	45311.441406
116.050301	7258403.0
116.0606	649568.625
116.065102	247795.09375
128.050293	5541405.0
128.062195	430312.59375
128.067307	182936.296875
129.058197	417809.8125
130.065994	7624558.0
130.078094	584398.625
130.083298	271367.8125
131.050095	26140.539062
132.082504	40681.480469
140.0504	304252.3125
142.065994	6368429.0
142.079803	434917.90625
142.085602	208642.5
144.045898	39663.28125
146.060898	439979.8125
156.045197	298202.59375
157.052994	158335.90625
158.060898	14152800.0
158.077103	818045.3125
158.083603	510435.8125
160.076599	54153.890625
186.055893	4402444.0
186.076508	217258.90625
186.084793	154672.09375
204.066498	16104480.0
204.089493	756610.125
204.099503	517882.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114325
PEPMASS=204.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dl-3-Indolelactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114325
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114325
SCANS=816
53.834099	13775.950195
56.9981	33210.121094
57.000801	14242.780273
72.987701	76500.390625
72.992798	1907351.0
72.998001	357968.8125
73.000603	63927.179688
74.000603	304316.09375
74.005898	57932.550781
75.0084	342344.09375
75.013901	60706.570312
79.784302	15208.639648
115.042801	26976.419922
116.050301	5639093.0
116.0606	546876.375
116.065201	183561.203125
128.0504	4077693.0
128.062302	348296.6875
128.067398	133073.5
129.058197	332659.90625
129.070099	29351.890625
130.065994	5611095.0
130.078201	482796.90625
130.083405	187848.5
132.046005	15493.209961
132.082199	38442.921875
136.412994	16482.140625
140.050293	222938.59375
142.065994	4825733.0
142.079895	364327.6875
142.0858	148413.796875
144.046097	25066.330078
146.060898	333489.09375
146.074905	24249.509766
151.039703	16924.099609
156.045197	217857.5
156.060699	16837.859375
157.053101	117640.703125
158.060898	11040630.0
158.077103	712134.875
158.083801	375931.0
160.076599	60065.050781
172.041702	29844.640625
173.520599	29728.679688
186.055893	3517527.0
186.076508	187083.09375
186.0849	119858.601562
204.066498	12904440.0
204.089706	652669.375
204.099701	402748.1875
206.809296	15645.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114328
PEPMASS=204.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dl-3-Indolelactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114328
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114328
SCANS=817
62.515301	132582.40625
70.349197	127599.398438
71.892502	128744.296875
72.992798	2163113.0
72.997902	405727.5
76.350502	128570.601562
88.414703	123863.5
109.997498	121155.398438
116.050499	11073770.0
116.060699	1092096.0
116.065598	357350.09375
128.050598	641968.625
130.066101	1393535.0
132.081497	214587.59375
142.066101	8394300.0
142.080002	546704.375
158.061096	65816688.0
158.077194	4072835.0
158.083893	2261670.0
160.076797	887581.1875
173.522797	196929.59375
174.057205	152126.59375
183.750107	131776.796875
186.056107	52263408.0
186.076599	2742411.0
186.085098	1721429.0
204.066696	2543736.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114330
PEPMASS=204.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dl-3-Indolelactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114330
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114330
SCANS=818
72.992798	958712.125
72.998001	169202.40625
79.688797	19682.830078
89.354599	21751.400391
95.627701	23026.689453
98.858002	18727.380859
116.0504	4398276.0
116.060699	402370.6875
116.065201	136648.5
128.0504	261687.203125
130.066101	600026.125
130.077805	47091.738281
132.081802	96702.070312
142.066101	3513346.0
142.079895	252964.796875
142.0858	107015.898438
144.045807	42599.308594
157.054199	27972.189453
158.060898	26062770.0
158.077103	1629453.0
158.083801	890741.6875
160.076599	354058.6875
174.056305	73156.078125
186.055893	22090150.0
186.076401	1138906.0
186.0849	733835.3125
200.391296	22232.25
202.101196	333.170013
204.066498	16899410.0
204.089706	829704.8125
204.099594	525638.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114332
PEPMASS=204.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dl-3-Indolelactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114332
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114332
SCANS=819
51.569	12928.44043
56.037498	13667.110352
59.844101	14677.44043
72.992798	667187.375
72.9981	113670.0
80.481796	15674.740234
81.838203	14653.950195
85.187302	13772.980469
85.267601	13438.379883
116.0504	2894342.0
116.060699	263574.8125
116.065201	86112.546875
128.050507	174990.703125
128.061707	24450.179688
130.065994	362616.59375
130.077698	24917.599609
132.046005	22387.859375
132.081497	68053.320312
135.534195	13521.290039
142.065994	2328002.0
142.079895	166087.90625
142.0858	71812.96875
158.060898	16602490.0
158.077103	1004252.0
158.083694	578334.3125
160.076706	244065.0
174.057007	37477.691406
186.055893	14107780.0
186.076401	708482.0
186.084793	467108.5
204.066498	6481012.0
204.089706	305684.6875
204.099503	203790.296875
206.766693	17160.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114335
PEPMASS=204.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dl-3-Indolelactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114335
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114335
SCANS=820
72.992996	471484.0
74.940598	168485.09375
96.891602	169210.796875
116.050301	2222565.0
123.008202	172946.59375
130.066696	308690.59375
142.066101	1796625.0
158.061005	13499540.0
158.077194	780601.875
186.056	12019450.0
186.076508	669839.625
204.068298	326094.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114341
PEPMASS=204.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dl-3-Indolelactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114341
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114341
SCANS=821
56.745201	317345.3125
56.9981	637332.3125
61.3559	333146.40625
72.992897	12667760.0
74.000801	2767948.0
75.008499	2392061.0
84.672501	315949.6875
89.354897	346045.3125
116.0504	33849640.0
128.050507	23281830.0
129.058304	2184401.0
130.066193	34129780.0
140.050293	1351350.0
142.066101	26982250.0
146.061005	2049773.0
156.045502	1408753.0
157.053101	1062109.0
158.061096	67998328.0
186.055801	24657670.0
201.2892	649760.125
202.873795	699961.875
204.066498	74980032.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114344
PEPMASS=204.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dl-3-Indolelactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114344
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114344
SCANS=822
50.722401	386629.0
56.998001	538845.3125
72.992996	12520620.0
74.000801	2418080.0
75.008698	1850443.0
87.749802	297405.5
116.050499	32621140.0
128.050598	21612040.0
129.058395	1952850.0
130.066299	29040400.0
140.0504	1016512.0
142.066101	27347260.0
146.061096	2194005.0
156.044998	1064949.0
157.054199	614922.0
158.061295	64578740.0
168.962097	398777.1875
173.484894	881828.8125
186.055893	23776700.0
201.290298	835823.125
202.871597	682949.6875
204.066605	75583160.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114347
PEPMASS=204.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dl-3-Indolelactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114347
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114347
SCANS=823
56.9981	713567.6875
72.992996	12341850.0
74.000801	3570497.0
75.008598	2106739.0
116.050499	32445520.0
128.050598	22330180.0
129.058395	2116392.0
130.066193	33302100.0
140.050705	1221882.0
142.066101	27120650.0
146.061203	2244413.0
149.808502	387530.40625
156.045807	1213185.0
157.054306	739334.875
158.061203	61453180.0
173.503906	750975.6875
186.055893	22291580.0
201.287292	1400050.0
202.875107	1419379.0
204.066605	71469904.0
205.071106	510917.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114350
PEPMASS=204.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dl-3-Indolelactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114350
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114350
SCANS=824
56.998299	726985.625
64.688499	332658.40625
72.992996	11852140.0
74.000801	2558885.0
75.008598	2159474.0
84.784401	332460.09375
101.359398	322085.09375
108.657402	333126.3125
116.050499	31285020.0
128.034302	452146.90625
128.050598	21030010.0
129.058197	1903021.0
130.066193	31333400.0
140.050598	1347777.0
142.066101	25329080.0
146.061096	1805077.0
156.045303	1006988.0
157.053299	619416.625
158.061203	66180320.0
160.075897	497255.59375
173.483307	942428.875
186.055893	23948500.0
201.290695	533215.875
202.870407	789773.125
204.066605	74807392.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114352
PEPMASS=204.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dl-3-Indolelactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114352
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114352
SCANS=825
56.998199	434086.90625
64.1082	363058.0
69.156502	351692.59375
72.992996	10646050.0
74.000999	2088535.0
75.008598	2082116.0
75.415604	353542.0
116.050499	27975640.0
128.050598	19026610.0
129.058304	1541325.0
129.3293	394121.8125
130.066299	27786900.0
135.505203	352582.1875
140.050903	865189.3125
142.066193	23320330.0
146.061005	2039635.0
156.045395	1278376.0
158.061295	57088712.0
161.835693	394533.3125
173.481903	674834.125
181.139297	406007.3125
186.055893	21513530.0
201.071899	453099.59375
201.291199	1097008.0
202.871399	1000370.0
204.066605	68443424.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114355
PEPMASS=204.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dl-3-Indolelactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114355
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114355
SCANS=826
56.548801	279289.40625
71.010002	336016.6875
72.992996	6861608.0
75.008797	407633.6875
84.486397	309603.40625
99.384201	293545.59375
116.050598	23643360.0
128.050293	660392.3125
130.066406	2070670.0
132.082108	629950.8125
142.066193	16982130.0
156.913696	344573.8125
158.061295	135407808.0
160.076996	2781035.0
174.057205	342722.1875
186.055893	115694000.0
201.070908	616827.375
201.287796	451876.59375
202.875702	489122.6875
204.066895	1937565.0
210.645004	328718.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114358
PEPMASS=204.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dl-3-Indolelactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114358
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114358
SCANS=827
55.903702	401828.3125
62.124001	376732.6875
72.992996	6012345.0
90.871597	398734.09375
93.012398	421952.59375
116.050598	29088190.0
128.0504	1245147.0
129.582001	431636.09375
130.066299	3069974.0
132.081604	706158.6875
142.066193	19187750.0
158.061295	159371696.0
160.077103	3160498.0
186.055893	141705904.0
201.289795	1342180.0
202.871902	1256429.0
203.602905	405665.59375
204.066406	2638301.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114361
PEPMASS=204.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dl-3-Indolelactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114361
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114361
SCANS=828
72.992996	6738511.0
76.281601	394971.59375
116.050598	26727480.0
128.050003	709348.8125
130.066193	3105672.0
132.082001	443894.59375
132.146606	444753.59375
142.066193	16944740.0
158.061295	143675696.0
160.076797	3180714.0
173.484299	936829.625
186.055893	125752000.0
201.069702	754001.8125
201.289795	1210007.0
202.872406	1067404.0
204.066696	2276719.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114364
PEPMASS=204.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dl-3-Indolelactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114364
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114364
SCANS=829
72.992996	5547402.0
73.113602	435750.8125
85.978897	547613.375
111.7873	409409.1875
116.050598	23294720.0
128.050598	1120793.0
130.066193	2187051.0
132.082306	579417.625
142.066193	15327610.0
158.061295	124462896.0
160.076706	2398649.0
186.055893	109524896.0
186.903	484686.40625
201.071198	677734.8125
201.289795	910066.3125
202.872406	934525.3125
204.066895	2123925.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114366
PEPMASS=204.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dl-3-Indolelactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)O
INCHI=InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
INCHIAUX=XGILAAMKEQUXLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114366
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114366
SCANS=830
56.790901	338826.59375
70.021004	349606.90625
72.534698	350483.8125
72.992996	5445505.0
73.016998	373338.3125
76.4319	332827.40625
100.209602	334006.6875
116.050499	21009720.0
117.532097	349775.40625
128.051407	405628.1875
130.066193	2283253.0
132.083099	581349.0
142.066101	14027170.0
158.061203	116554800.0
159.063797	500926.90625
160.077103	2271825.0
186.055893	101116200.0
201.070007	605653.125
201.289795	474203.6875
202.871796	500807.1875
204.067001	1697580.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114368
PEPMASS=221.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cystathionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114368
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114368
SCANS=831
60.994301	12463.19043
65.065697	14691.0
71.700401	15549.530273
77.741096	15312.230469
86.024498	110915.601562
120.012199	1931710.0
120.022903	181004.90625
120.027802	72438.882812
134.027893	3088875.0
134.040695	229946.296875
134.046097	105544.203125
221.060196	902441.5
221.085999	34149.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114371
PEPMASS=221.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cystathionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114371
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114371
SCANS=832
86.024399	141595.296875
86.0308	24460.740234
86.7743	8461.049805
92.677002	8211.530273
100.040604	15021.910156
108.933998	7407.290039
117.770103	8044.890137
120.012299	2293108.0
120.023003	226067.0
120.027901	84007.679688
134.027893	3461353.0
134.040695	289205.09375
134.046295	108528.101562
202.101196	405.100006
221.060303	1035618.0
221.086502	49291.011719
221.097702	30048.380859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114373
PEPMASS=221.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cystathionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114373
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114373
SCANS=833
73.011803	8124.450195
82.789001	7791.459961
86.024498	139059.203125
86.030701	21907.359375
100.040497	9004.610352
110.127602	9180.429688
120.012299	2125994.0
120.023102	191707.703125
120.027802	68163.890625
134.028	3160308.0
134.040695	234029.0
134.046097	95854.90625
167.556503	7948.410156
185.964005	9091.620117
202.101303	355.790009
221.060303	921070.125
221.086594	41280.488281
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114375
PEPMASS=221.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cystathionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114375
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114375
SCANS=834
77.75	7525.0
84.397003	7479.180176
86.024498	85939.367188
100.040604	11204.019531
100.725304	7108.509766
120.012299	1611019.0
120.023102	148186.5
120.027802	55030.96875
134.028	2556099.0
134.040695	192340.59375
134.046097	79866.59375
173.498306	17587.480469
206.466797	9558.730469
221.060303	732590.875
221.086395	33350.75
222.348602	7828.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114381
PEPMASS=221.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cystathionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114381
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114381
SCANS=835
86.024399	38376.359375
120.012199	756222.875
120.023003	70146.726562
120.027496	23763.210938
123.168098	8579.129883
134.027893	1112762.0
134.040695	87184.273438
134.0466	35143.058594
173.517502	20890.820312
201.208298	9856.679688
202.101196	418.809998
221.060196	341961.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114383
PEPMASS=221.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cystathionine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114383
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114383
SCANS=836
86.024498	361114.40625
86.030899	48419.429688
120.012299	3734820.0
120.022903	338773.1875
120.027901	144283.5
124.5951	18440.320312
134.027893	8186756.0
134.040695	622674.375
134.046097	267105.8125
202.101105	632.51001
203.049393	62750.390625
211.966095	18014.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114386
PEPMASS=221.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cystathionine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114386
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114386
SCANS=837
58.0462	7544.430176
86.024399	164227.5
86.030899	23157.0
102.851196	9897.629883
120.012299	2046677.0
120.023003	190675.5
120.027802	68227.296875
134.027893	4617192.0
134.040695	350308.09375
134.046097	144834.09375
181.720703	7799.299805
202.101303	519.159973
203.050995	13879.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114389
PEPMASS=221.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cystathionine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114389
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114389
SCANS=838
62.1502	8169.569824
86.024399	32808.128906
96.787003	7508.370117
120.012299	331312.6875
120.022697	29158.960938
127.455902	7263.580078
128.860794	8960.05957
134.027893	725018.125
134.040604	57117.179688
134.046402	24202.980469
143.756897	7553.5
202.101196	689.22998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114392
PEPMASS=221.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cystathionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114392
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114392
SCANS=839
52.0816	4877.5
59.013599	38999.878906
60.7784	5094.220215
67.104797	5094.609863
73.666496	6366.870117
86.024399	41587.398438
92.9953	6746.120117
110.391998	5492.870117
120.012299	776656.8125
130.964798	19839.310547
134.028	1190436.0
134.572495	6109.740234
174.953903	10998.490234
201.071304	7859.77002
201.290497	12967.740234
202.870804	16597.439453
221.059998	278299.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114394
PEPMASS=221.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cystathionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114394
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114394
SCANS=840
52.683601	5277.609863
55.384998	5139.509766
59.013599	45392.179688
60.776798	5537.580078
73.011398	6298.410156
73.666496	5016.589844
77.730103	5132.359863
86.019897	5757.060059
86.024498	59371.839844
92.785599	5524.330078
92.995697	11046.980469
101.0243	7384.799805
113.001801	6004.399902
120.012299	816214.8125
121.1623	4616.430176
130.964706	17573.099609
134.028107	1237225.0
149.738098	5154.049805
156.943298	7128.109863
176.998001	5582.009766
177.967407	8964.200195
216.875107	6830.919922
221.060104	284180.90625
223.451904	5365.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114397
PEPMASS=221.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cystathionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114397
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114397
SCANS=841
59.0135	43178.449219
86.024399	57287.378906
88.126099	6856.290039
92.995697	9246.150391
100.0401	8305.830078
116.996201	8756.929688
120.012199	825024.375
130.964996	18864.789062
134.027893	1223282.0
182.040207	6616.75
201.288803	12503.400391
202.873306	13401.410156
221.060104	293650.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114400
PEPMASS=221.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cystathionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114400
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114400
SCANS=842
59.0135	47000.730469
60.907299	5430.490234
62.3913	5644.509766
86.0243	39295.808594
92.995499	12010.570312
94.257301	5453.509766
97.416	5609.709961
100.040199	6272.669922
108.852097	5202.649902
120.012199	731207.375
130.964203	18981.060547
134.027893	1114915.0
148.395996	5109.689941
150.899597	5288.220215
156.944901	7006.330078
157.209595	5959.899902
174.954803	11339.589844
201.289597	13642.570312
202.870605	11880.55957
221.060104	268732.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114402
PEPMASS=221.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cystathionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114402
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114402
SCANS=843
57.2672	5306.350098
59.013599	58386.589844
86.024597	39981.480469
92.996002	9938.040039
100.153999	5524.810059
120.012299	759007.0
130.964706	18770.890625
134.028107	1130504.0
173.482498	6926.879883
174.954407	10787.320312
176.342194	5308.310059
177.967804	6211.790039
201.070694	8036.75
201.289597	10236.69043
202.872101	11191.44043
221.060196	256403.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114405
PEPMASS=221.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cystathionine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114405
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114405
SCANS=844
56.196602	4623.97998
59.5131	4431.319824
66.738998	4054.419922
71.583199	4220.589844
86.0186	5581.25
86.024399	139972.90625
120.012199	1365319.0
133.602203	5277.660156
134.027893	3477568.0
134.455704	5857.22998
159.900299	5057.290039
174.9543	17377.75
176.970306	8210.55957
177.967804	21995.759766
201.290298	7539.419922
202.871506	10787.990234
203.049301	13733.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114408
PEPMASS=221.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cystathionine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114408
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114408
SCANS=845
86.024597	147574.90625
115.502602	5614.180176
116.986801	5308.339844
120.012398	1424391.0
133.602402	9963.429688
134.028	3578251.0
134.455597	9974.769531
135.031601	9708.0
166.4823	5556.359863
173.504593	10469.179688
174.9543	11618.129883
176.970001	9543.049805
177.967896	29277.509766
178.986099	9329.179688
182.537506	5841.75
201.291595	23179.539062
202.871597	20968.330078
203.049698	13186.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114411
PEPMASS=221.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cystathionine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114411
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114411
SCANS=846
86.019402	9576.889648
86.024399	149031.40625
120.012199	1275678.0
134.027893	3256887.0
134.456299	6643.200195
174.954407	25354.089844
176.970001	8225.94043
176.997894	10157.469727
177.967697	33040.460938
201.070694	11941.009766
201.290207	20037.800781
202.872192	23238.490234
203.049805	16221.089844
218.539902	6468.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114414
PEPMASS=221.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cystathionine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114414
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114414
SCANS=847
86.024399	143981.5
101.371696	6083.120117
120.012199	1279526.0
134.027893	3224807.0
149.2285	6277.450195
149.545395	6027.209961
156.171707	6447.740234
174.954193	21066.089844
176.970001	11620.480469
177.967896	32245.810547
178.987198	6249.149902
193.591995	5955.799805
201.288696	9533.030273
202.873093	10323.980469
203.049606	13096.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114417
PEPMASS=221.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cystathionine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114417
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114417
SCANS=848
75.090599	4885.100098
86.019402	7249.620117
86.024399	114666.296875
120.012199	1027406.0
122.418503	5770.720215
134.027893	2605979.0
135.031006	5629.189941
164.487106	5201.669922
165.5961	6033.390137
174.954498	17367.740234
176.969803	13618.799805
176.998001	6722.620117
177.967804	29311.289062
201.289703	14495.839844
202.872406	13338.280273
203.049103	6675.790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114419
PEPMASS=246.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal 5'-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114419
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114419
SCANS=849
54.7607	6255.859863
62.964001	15851.200195
70.939301	6127.959961
73.878098	5718.129883
78.953201	74058.21875
78.958801	1956128.0
78.9646	319355.0
78.967499	62487.839844
83.171898	6742.439941
92.050797	15443.330078
96.969299	1890526.0
96.977203	230060.09375
96.980904	62772.960938
108.045898	9718.549805
116.928398	7659.009766
120.045601	6061.120117
122.689003	5755.660156
138.056595	10909.55957
143.664307	7020.540039
148.040497	26445.369141
166.051498	12258.75
202.101593	354.480011
218.022797	7944.600098
228.007004	31013.740234
246.017105	36030.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114422
PEPMASS=246.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal 5'-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114422
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114422
SCANS=850
56.626202	4853.290039
62.963902	19513.830078
71.024101	5617.649902
78.953102	80212.132812
78.958801	2311256.0
78.9646	361577.5
78.9674	81959.117188
87.459503	5834.129883
92.0504	15501.379883
96.969299	2223752.0
96.977203	256078.703125
96.980904	80489.273438
103.417503	5301.540039
108.045403	7729.169922
120.045998	5874.77002
129.916107	5542.589844
138.056198	15350.509766
148.040207	26429.150391
158.276703	6094.540039
166.050507	15463.339844
173.497803	11967.540039
192.552795	5909.629883
202.101395	290.690002
218.021606	8965.049805
228.006699	34813.890625
246.017105	45140.628906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114425
PEPMASS=246.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal 5'-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114425
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114425
SCANS=851
55.1409	5879.339844
62.963902	22513.470703
78.953003	97701.117188
78.958702	2775709.0
78.9645	450639.8125
78.9674	100123.296875
86.529198	6663.509766
88.476898	5643.080078
92.050102	19929.080078
96.961601	91570.71875
96.9692	2883655.0
96.977203	345310.59375
96.980797	99450.40625
108.045601	12829.769531
120.045898	10440.410156
138.056	14755.360352
146.222107	9473.480469
146.242096	10679.519531
148.040405	37130.210938
157.433899	5666.640137
166.050507	17655.820312
173.498505	7008.009766
200.014893	6190.109863
202.101395	299.660004
218.023193	14794.259766
226.062805	5695.740234
228.006699	47418.550781
246.017105	67591.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114428
PEPMASS=246.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal 5'-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114428
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114428
SCANS=852
62.963799	17919.880859
78.953102	69066.15625
78.958801	1921077.0
78.9646	305704.1875
78.9674	70543.882812
80.196098	6009.180176
91.789803	7202.919922
92.050598	13907.450195
92.056198	5948.950195
96.961502	58797.371094
96.969299	1910412.0
96.977203	221143.90625
96.980904	70786.976562
108.045898	9566.25
116.929604	7190.629883
131.546295	5953.859863
133.182007	6574.560059
138.056396	9342.179688
148.0401	25668.289062
166.051498	10746.790039
173.518097	11685.459961
184.666794	6644.459961
202.101105	342.850006
215.496399	6587.290039
218.023407	7186.160156
228.006897	32048.509766
246.017593	36421.578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114431
PEPMASS=246.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal 5'-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114431
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114431
SCANS=853
62.963902	17297.390625
73.134697	4629.009766
78.953102	68256.953125
78.958801	1896587.0
78.9646	308495.5
78.9674	72061.84375
92.050301	16344.580078
96.9617	55574.949219
96.969299	1749545.0
96.977203	210833.09375
96.980904	63591.359375
108.045502	8614.830078
110.430603	5532.549805
116.928802	6602.569824
138.056198	12415.950195
148.039993	19778.699219
166.052094	11019.280273
203.771393	4711.72998
218.023697	11296.209961
228.006104	28206.269531
246.017105	37310.378906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114434
PEPMASS=246.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal 5'-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114434
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114434
SCANS=854
68.286598	3381.98999
74.436203	3416.679932
78.958801	268313.1875
78.9646	41063.011719
89.6436	3263.459961
96.969299	566487.375
96.977203	67635.0
96.981003	19253.800781
97.988998	3391.48999
102.226799	3666.370117
116.928703	7793.879883
117.574097	3215.02002
173.500702	8910.089844
178.949707	4812.990234
200.880798	25454.259766
202.101395	616.25
218.022507	78573.679688
228.006805	449202.0
228.046494	14351.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114437
PEPMASS=246.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal 5'-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114437
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114437
SCANS=855
62.2505	3294.919922
65.094597	3573.030029
65.439102	3251.860107
76.3004	3624.790039
78.958801	286476.6875
78.964699	43545.910156
83.8125	3248.830078
96.969299	633530.6875
96.977203	74648.703125
96.980904	21836.990234
116.929001	4766.22998
162.193695	3724.929932
177.326294	3391.360107
193.1147	3923.139893
200.880707	16076.290039
202.101196	726.469971
216.9263	3735.610107
218.022507	95474.109375
228.006805	466896.3125
228.046402	13725.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114440
PEPMASS=246.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal 5'-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114440
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114440
SCANS=856
78.958801	456621.59375
78.9646	71729.59375
78.9674	15064.259766
79.028503	3579.679932
96.961601	29785.25
96.969299	931272.3125
96.977203	114829.601562
96.981003	31565.830078
173.498093	8198.709961
202.101501	686.039978
203.388	3387.929932
218.022507	150074.296875
218.047607	6733.5
228.006805	736459.625
228.034698	31886.580078
228.046707	20108.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114443
PEPMASS=246.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal 5'-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114443
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114443
SCANS=857
69.566704	3287.620117
78.958801	282142.0
78.9646	44709.421875
96.028999	4132.430176
96.9617	17400.939453
96.969299	546915.3125
96.977203	67285.507812
96.981102	18113.849609
116.928398	4500.430176
157.294601	3726.570068
173.518707	7384.75
200.880997	30236.060547
202.101501	600.340027
218.022293	81538.953125
228.006805	450581.6875
228.046295	12653.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114446
PEPMASS=246.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal 5'-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
INCHI=InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114446
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114446
SCANS=858
72.895599	3755.189941
78.500397	3542.129883
78.958801	268674.8125
78.9646	38285.289062
78.967499	11004.480469
80.3181	3187.280029
84.884201	3500.110107
96.961502	16079.209961
96.969299	527909.1875
96.977203	61570.101562
96.980904	18328.310547
116.929604	3722.25
133.733704	3463.560059
138.450806	3724.040039
158.679703	4101.0
200.880707	25038.269531
202.101395	660.450012
218.022507	88060.328125
228.006805	410456.0
228.046402	11065.120117
228.3358	3539.48999
232.968201	3772.01001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114509
PEPMASS=254.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ganciclovir - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114509
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114509
SCANS=859
59.013699	42032.460938
60.431099	28261.859375
65.014198	261611.796875
65.998398	61692.640625
66.009399	263314.8125
67.0299	88913.773438
82.041199	50215.140625
90.009598	44744.800781
92.025101	720754.125
92.032303	88315.476562
94.041199	38735.171875
106.028	85872.609375
106.035301	28969.949219
107.036102	184338.203125
108.020103	387207.8125
108.029099	37404.519531
119.036102	1006673.0
119.046303	87352.546875
120.019997	170512.5
125.047302	39765.238281
126.030701	351528.8125
133.015396	1614256.0
133.027802	129163.5
135.030899	137536.5
144.032196	45404.730469
149.033798	77339.867188
150.041794	3110375.0
150.056595	211613.5
150.063202	97201.28125
151.704102	26128.220703
153.686798	25810.839844
162.042007	833809.0
162.058395	54202.128906
173.495499	60799.480469
183.869598	31175.910156
202.101501	408.48999
254.089401	2621452.0
254.135406	90782.023438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114512
PEPMASS=254.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ganciclovir - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114512
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114512
SCANS=860
52.2202	21464.189453
59.013901	51538.929688
62.863701	22303.310547
65.014198	219466.09375
65.018402	41858.53125
65.998299	98713.179688
66.009499	255726.40625
66.013802	46690.308594
67.029999	98279.046875
69.459801	23680.970703
82.041199	29687.109375
90.009804	22487.150391
91.378601	25805.929688
92.025101	745107.3125
92.032402	95087.65625
94.041397	32431.589844
106.028198	83023.1875
106.035599	31358.759766
107.036102	193876.796875
108.020203	432071.90625
108.029198	38838.320312
119.036201	1014828.0
119.046799	84813.1875
120.020103	195537.59375
125.046799	65404.78125
126.030701	408804.5
129.584595	25216.599609
133.015396	1753671.0
133.027893	117317.398438
133.033203	73853.78125
135.031006	118724.5
144.031998	47373.769531
149.034195	95087.859375
150.041901	3500169.0
150.056702	226101.5
150.063507	114057.796875
162.042099	815001.125
173.522293	33750.878906
183.158997	22751.619141
196.301498	24688.050781
254.089493	2420107.0
254.121399	103064.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114514
PEPMASS=254.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ganciclovir - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114514
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114514
SCANS=861
50.6577	22306.560547
59.013699	54353.460938
59.016701	29426.769531
65.014198	227339.296875
65.018501	38164.671875
65.998299	92504.546875
66.009499	279629.90625
66.013802	57839.128906
67.0299	92998.65625
73.802803	22405.890625
82.041	51687.109375
82.178596	21968.060547
86.973099	25071.529297
89.885399	25523.910156
90.009903	41413.519531
92.0252	815108.125
92.032402	115014.0
106.028297	89282.703125
107.036102	199612.09375
107.044899	54405.601562
108.020203	369503.8125
119.036102	963255.3125
119.0467	85137.773438
120.020203	179336.296875
125.046997	48820.460938
126.030701	304926.59375
132.274399	24505.460938
133.015396	1751377.0
133.028	134080.203125
135.031006	142898.703125
144.031601	64642.128906
148.564499	23254.939453
149.034897	67796.242188
150.041901	3320034.0
150.056702	231880.296875
150.063599	116466.0
151.027496	31066.910156
162.042007	894000.3125
162.058304	52532.289062
173.496902	120670.101562
174.498993	29127.679688
254.089401	2990416.0
254.121307	131172.796875
254.135193	85624.117188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114517
PEPMASS=254.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ganciclovir - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114517
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114517
SCANS=862
50.0037	30065.119141
57.3675	23623.810547
59.013802	56016.859375
59.0168	29212.029297
65.014297	262239.09375
65.018501	51054.179688
65.998299	74593.101562
66.009598	300124.40625
66.013901	65085.601562
67.0298	99811.90625
82.041199	46704.230469
90.009399	65298.46875
92.025101	847341.8125
92.032402	111378.796875
106.028397	78767.992188
106.035599	27342.820312
107.036201	236440.703125
107.044899	50347.449219
108.020203	396411.3125
108.029099	44259.890625
119.036201	1060556.0
119.0467	88250.429688
120.020203	191119.703125
125.047501	45510.25
126.030701	412482.8125
126.041702	26118.980469
133.015396	1978402.0
133.027893	154704.5
135.031296	127769.101562
143.867203	29537.210938
144.0327	51132.921875
149.034698	67823.851562
150.041901	3495235.0
150.056793	245291.59375
150.063599	115244.101562
162.042099	824100.875
162.058502	50399.269531
163.507797	26148.039062
173.4935	50852.960938
178.834503	29454.580078
254.089493	2761857.0
254.121399	122447.398438
254.1362	73860.117188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114519
PEPMASS=254.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ganciclovir - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114519
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114519
SCANS=863
52.549999	21614.529297
59.013802	54575.878906
65.014198	282071.1875
65.0186	63666.320312
65.998299	82678.8125
66.009499	251160.703125
66.013802	39869.851562
67.0299	80357.90625
68.102699	24013.5
72.366798	22419.369141
75.0326	22629.689453
80.068199	21720.199219
82.040802	37606.570312
90.997704	26642.609375
92.025101	836747.125
92.032402	110571.0
94.040901	38560.398438
106.028198	111906.796875
107.036102	202558.296875
108.020103	370258.5
108.028801	29964.0
114.686996	23922.269531
119.036102	1037732.0
119.0467	92336.507812
120.020103	216455.203125
125.047302	51582.371094
126.030602	327068.90625
133.015396	1920110.0
133.027893	143894.0
135.031097	92370.523438
144.032104	33717.21875
149.034103	78789.421875
150.041901	3172388.0
150.056702	218474.796875
150.063599	105829.203125
162.041901	826960.375
162.058197	56728.480469
173.498993	154644.0
248.205093	20796.820312
254.089401	2546418.0
254.135605	87930.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114521
PEPMASS=254.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ganciclovir - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114521
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114521
SCANS=864
90.010201	46909.289062
93.063904	26964.769531
107.036102	80208.101562
107.043503	29176.460938
108.020103	142548.09375
119.035896	107841.296875
120.020103	183358.703125
125.046501	76089.71875
126.030998	36710.980469
132.0448	22330.140625
133.015503	770621.125
133.027802	53245.019531
135.031204	71288.65625
150.041901	11142030.0
150.056793	816501.125
150.0634	360681.6875
162.042007	2430502.0
162.058594	165359.0
164.058701	29679.269531
173.499207	146643.09375
179.045395	28823.279297
202.101395	935.219971
211.084198	108329.601562
212.0681	43509.109375
234.062897	96555.726562
236.079605	76216.210938
246.059906	28122.5
254.089493	189723.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114524
PEPMASS=254.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ganciclovir - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114524
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114524
SCANS=865
90.010201	42748.179688
90.9711	24012.310547
92.025497	30975.740234
107.036797	46251.128906
108.020203	158769.90625
119.036499	118398.796875
119.045799	42622.5
120.020103	198685.40625
126.030701	33134.140625
133.015503	755876.8125
133.027695	65651.953125
135.031906	61070.949219
150.041901	11064300.0
150.056793	773555.125
150.0634	345407.59375
155.412292	26623.339844
162.042099	2475226.0
162.058701	160195.40625
170.629593	26244.289062
173.521698	92318.382812
179.044495	42286.011719
202.101196	833.059998
202.111603	74319.210938
211.083893	97798.023438
212.066895	37166.941406
214.804306	26398.570312
234.063507	90474.0
236.080093	68836.171875
254.089493	189603.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114526
PEPMASS=254.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ganciclovir - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114526
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114526
SCANS=866
66.010002	34734.890625
90.010201	29968.160156
93.025398	29308.890625
93.269897	30511.259766
107.036598	65237.148438
108.020203	154524.90625
119.036201	172245.796875
119.327202	30462.609375
120.020103	224493.59375
121.108902	30710.050781
125.046799	76355.273438
133.015503	1013203.0
133.027496	66780.84375
135.031006	99606.828125
136.484695	29980.810547
150.041901	14802750.0
150.056793	1026036.0
150.063293	480363.90625
162.042007	3233543.0
162.058594	200513.703125
164.0578	36192.019531
179.045395	40186.46875
202.101196	909.900024
211.083496	116152.0
212.067596	37764.511719
234.0634	118909.601562
236.078705	95559.953125
254.0896	312220.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114532
PEPMASS=254.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ganciclovir - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114532
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114532
SCANS=867
68.453102	48129.960938
90.010101	31996.029297
92.272797	42255.011719
106.164597	38083.589844
107.036598	82889.796875
108.020203	164409.203125
119.036201	162084.5
120.020103	243010.0
125.047096	65428.71875
133.015503	1004581.0
133.027695	78011.226562
135.032104	89589.976562
139.893906	42189.96875
150.041901	15462370.0
150.056793	1073105.0
150.0634	504644.3125
162.042007	3410349.0
162.058594	222384.5
173.518707	223540.296875
202.101303	815.919983
211.084106	108460.101562
218.017593	40261.429688
234.063705	140435.09375
236.082001	65792.96875
254.089294	314315.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114534
PEPMASS=254.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ganciclovir - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114534
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114534
SCANS=868
66.010101	60049.578125
76.168701	45974.828125
81.033798	54242.039062
82.764801	44811.039062
90.009598	62046.0
107.0364	68313.53125
108.020302	155749.40625
119.036102	133246.59375
119.337097	41942.148438
120.020203	259732.296875
133.015503	895268.375
135.030899	67727.5625
150.041901	13168430.0
150.056793	895041.1875
150.063293	432370.3125
162.042007	2810283.0
162.058395	196587.5
180.023804	46652.441406
202.101303	851.890015
211.083603	146449.09375
234.063004	174976.703125
236.079102	82780.046875
254.089798	226149.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114536
PEPMASS=254.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ganciclovir - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114536
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114536
SCANS=869
50.003502	91726.5625
56.4618	8875.200195
59.013802	188824.203125
64.006798	17982.910156
65.014397	933198.125
65.998497	316241.40625
66.009697	1090854.0
67.030098	403959.40625
71.013702	22127.849609
78.009598	109860.703125
78.959602	7347.02002
79.017799	14063.120117
80.025398	31320.220703
82.041	157305.296875
89.024399	38657.0
90.009697	159255.09375
91.039902	72128.710938
92.025299	2947226.0
93.0093	58297.140625
93.225403	8700.530273
94.040901	116399.796875
105.020599	30029.0
106.004601	23526.279297
106.028503	317811.0
107.036301	690136.125
108.020401	1891722.0
117.020897	11684.94043
119.036301	3352245.0
120.020302	686510.1875
124.038902	35021.179688
125.046898	119547.398438
126.030899	742723.6875
132.031998	12263.080078
133.015594	5317934.0
134.019501	24808.099609
135.031296	343298.40625
144.019897	13533.400391
144.031494	156401.09375
149.034302	230555.0
149.535202	11440.110352
150.042099	10337720.0
151.025696	49993.160156
151.044998	36622.851562
152.058395	12787.099609
153.666901	9018.570312
162.042206	2781321.0
164.0578	17457.199219
206.066803	14537.610352
211.083099	17498.960938
212.067505	34756.441406
224.077805	11986.75
234.063004	30554.070312
236.077499	12251.950195
254.089294	9860173.0
255.091599	79510.203125
255.212097	11859.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114538
PEPMASS=254.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ganciclovir - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114538
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114538
SCANS=870
50.003601	79679.796875
59.013802	182892.59375
64.006699	16120.089844
65.006599	9928.929688
65.014503	961336.875
65.998497	287825.09375
66.009804	1041772.0
67.030098	389934.09375
71.013802	26238.730469
78.009697	117335.398438
80.025497	22172.359375
81.009003	9398.160156
82.041	161716.0
88.536201	8852.94043
89.024399	54498.859375
90.009697	186495.59375
91.040001	59501.261719
92.025299	3069655.0
93.009399	49369.261719
93.028603	9629.709961
94.040901	143918.296875
105.020897	25057.089844
106.004799	16671.160156
106.028603	307215.90625
107.0364	694674.125
108.020401	1867403.0
119.036301	3266554.0
120.020401	665231.375
120.035202	10135.780273
120.040497	14871.0
121.052803	14336.160156
122.037399	11565.469727
124.039101	26889.650391
125.046898	122593.898438
126.030998	776059.375
132.031601	31387.099609
133.015594	5463526.0
133.438507	15110.719727
134.018707	31951.009766
135.031204	377447.1875
144.031494	148945.90625
149.0345	232520.0
149.537704	28836.119141
150.042099	10912640.0
150.548492	24306.369141
151.026093	50848.550781
151.044601	39545.859375
152.058395	11426.719727
162.042206	2862207.0
163.047394	16819.529297
164.058197	14144.700195
179.044205	29191.929688
201.291595	13602.160156
202.870804	10478.530273
206.0672	12805.55957
211.083496	27937.929688
212.067703	35386.550781
224.078094	15098.830078
234.063599	35804.261719
236.078903	19713.740234
252.978302	29197.560547
254.089203	11399370.0
255.091904	109666.5
255.206406	25127.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114540
PEPMASS=254.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ganciclovir - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114540
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114540
SCANS=871
50.003399	69223.742188
52.802399	8031.390137
58.283298	9112.349609
59.013599	157295.90625
64.006798	11154.900391
65.014297	919027.1875
65.020401	27253.679688
65.998299	292830.1875
66.009499	986303.8125
66.0158	32809.859375
67.0299	346937.09375
68.001099	8103.220215
71.014099	15750.519531
72.801003	9640.669922
78.009499	89372.96875
79.017799	9676.870117
80.025398	17331.550781
81.009499	11622.669922
82.040703	154409.40625
89.0242	49379.769531
90.009499	178479.203125
91.039902	59830.949219
92.0252	2825067.0
93.009201	49066.238281
93.021004	10631.049805
94.004303	11412.860352
94.040703	118464.101562
101.444	8329.69043
105.0205	18573.109375
106.004601	16329.200195
106.020798	14944.19043
106.028397	291155.6875
107.036201	652266.625
108.020203	1692420.0
119.036102	3049491.0
120.020103	630932.1875
120.034897	11959.769531
120.040802	11155.209961
121.052299	13722.94043
124.039101	28076.410156
125.0467	134828.5
126.030701	717253.375
132.031601	23236.109375
133.015396	5105871.0
134.018997	18859.689453
135.031097	350926.5
144.031403	125890.5
149.034195	202928.203125
149.537796	21127.759766
150.041901	9974622.0
150.550293	22632.199219
151.026001	35849.519531
151.044693	36653.179688
162.042099	2635090.0
164.057907	13735.459961
173.485504	12351.179688
179.045105	21334.580078
201.289505	13982.799805
202.872498	14405.410156
211.084702	15064.070312
212.067902	29014.359375
224.078598	9299.360352
234.063293	27709.650391
236.078293	20993.160156
252.977295	24114.740234
254.089401	10549870.0
255.091904	102328.601562
255.208405	23614.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114542
PEPMASS=254.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ganciclovir - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1COC(CO)CO)N
INCHI=InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
INCHIAUX=IRSCQMHQWWYFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114542
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114542
SCANS=872
65.998703	12459.339844
66.010002	11077.259766
72.820099	7817.069824
90.009499	95325.8125
92.025299	60079.808594
93.009201	26576.900391
94.040604	24548.880859
102.331596	8711.969727
107.036301	139907.40625
108.012703	15309.580078
108.020203	357798.8125
119.036201	284754.0
120.020203	431016.09375
121.051903	41199.808594
125.046799	96686.273438
126.030602	29929.470703
133.015503	1723437.0
135.031204	117343.0
149.034393	53739.789062
149.046402	19719.519531
149.535507	45707.609375
150.042007	23773910.0
150.550705	48340.609375
151.025604	20945.359375
152.057495	26550.25
162.042099	5674291.0
162.613007	10748.049805
164.057495	61952.519531
167.057297	11101.69043
179.044601	63393.75
179.060104	11367.169922
201.287994	14881.530273
202.874802	17271.970703
206.068802	31992.810547
211.083694	223460.40625
212.067596	72799.101562
222.062607	16981.570312
224.078598	24640.679688
234.063202	250530.59375
236.078506	153443.5
252.976105	19147.699219
254.089401	9702791.0
255.092102	622208.375
255.210403	14928.05957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114545
PEPMASS=267.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4687 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114545
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114545
SCANS=873
51.585602	56910.878906
65.014603	152949.40625
65.998802	139451.296875
76.249298	71242.78125
82.041298	81268.109375
92.0252	3271923.0
92.032402	398941.59375
108.020203	2203732.0
108.029503	222102.5
126.0308	2474724.0
126.042397	191675.90625
131.964996	63829.230469
134.024399	153242.5
135.031097	41697552.0
135.044006	3069007.0
135.049393	1320218.0
138.320908	62791.871094
147.6586	89083.773438
149.046707	247775.40625
168.2995	66275.75
173.522003	142279.296875
198.986603	62852.191406
202.100998	382.170013
267.0737	10537860.0
267.109314	353955.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114547
PEPMASS=267.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4687 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114547
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114547
SCANS=874
65.014198	283031.3125
65.998497	123104.898438
74.386902	78665.710938
76.217499	74242.453125
82.0411	110173.5
83.806099	84991.273438
92.025101	3893143.0
92.032402	485991.09375
95.401901	80578.476562
108.020103	2594208.0
108.029099	203873.40625
126.030701	2785856.0
126.042297	217898.703125
134.023605	167405.296875
135.031006	42441872.0
135.044006	3270472.0
135.049393	1334730.0
149.048096	186388.40625
177.042099	82276.257812
190.068298	82303.398438
201.042801	123162.0
202.101593	338.679993
222.671005	76536.460938
267.073608	9087793.0
267.12439	249981.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114549
PEPMASS=267.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4687 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114549
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114549
SCANS=875
58.995899	72587.632812
60.347401	71783.09375
61.278198	68298.4375
64.007103	64124.171875
65.014603	134357.59375
65.998802	160942.5
82.041496	104221.0
89.744003	69369.382812
92.025101	3637113.0
92.032402	451917.59375
92.036102	133024.796875
108.020103	2241141.0
108.029297	232852.90625
108.084503	77616.5
126.030701	2654639.0
126.042297	212951.5
130.5522	70370.726562
134.0242	146793.203125
135.031006	43560000.0
135.0439	3195638.0
135.049301	1403036.0
149.046997	296241.09375
158.335007	78679.34375
173.521896	178317.0
175.660095	70726.25
177.042603	91566.601562
188.170105	91386.3125
194.458099	71076.367188
267.073608	8992910.0
267.108795	309898.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114552
PEPMASS=267.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4687 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114552
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114552
SCANS=876
65.014503	148399.796875
65.998802	95779.40625
67.314003	70636.367188
67.349403	69165.8125
80.820801	59419.210938
82.0411	74556.398438
87.467903	59738.511719
92.025101	3347996.0
92.032402	430409.5
108.020103	2045677.0
108.029297	204132.703125
126.030701	2598221.0
126.042198	223008.5
134.023895	145323.40625
135.031006	37793152.0
135.0439	2953168.0
135.049393	1237317.0
149.046799	260441.703125
177.041702	117736.796875
202.101196	356.910004
267.073486	8914253.0
267.108887	290695.0
267.124207	252597.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114554
PEPMASS=267.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4687 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114554
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114554
SCANS=877
56.0285	72956.320312
65.998703	90637.257812
92.025101	2843561.0
92.032402	368902.5
106.041	84014.351562
108.020203	1942778.0
108.028999	177079.40625
126.030701	2313972.0
126.042503	202627.5
134.023804	102086.0
135.031097	33888608.0
135.044006	2587558.0
135.049393	1076673.0
149.047302	219403.5
175.210403	80832.703125
202.101303	496.640015
267.0737	7459516.0
267.1091	256572.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114557
PEPMASS=267.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4687 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114557
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114557
SCANS=878
72.404999	22550.759766
78.250999	24292.839844
92.025101	255920.5
92.032097	32840.25
108.0205	69366.859375
112.864998	23966.009766
126.031502	50857.769531
134.025208	21464.080078
135.031097	33438950.0
135.0439	2879430.0
135.049606	1101636.0
149.047897	26484.089844
177.041901	183129.09375
202.101501	843.27002
231.056503	29513.839844
249.063995	51704.53125
267.074005	89562.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114559
PEPMASS=267.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4687 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114559
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114559
SCANS=879
92.0252	320237.6875
108.021004	75937.757812
126.031799	78828.039062
135.031097	44712900.0
135.044006	3287392.0
135.049393	1520583.0
170.261307	70614.617188
173.497604	346482.59375
177.041794	228837.59375
202.101303	802.640015
233.955795	68229.78125
267.074799	74068.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114561
PEPMASS=267.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4687 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114561
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114561
SCANS=880
72.613403	90014.601562
92.025299	377903.40625
126.6381	85146.648438
135.031097	46363000.0
135.044006	3617534.0
135.049393	1520285.0
150.965698	87350.546875
173.497894	437450.1875
177.042404	179372.40625
182.583496	76591.023438
202.101303	911.47998
202.111801	270315.59375
219.933899	80939.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114564
PEPMASS=267.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4687 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114564
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114564
SCANS=881
69.535004	71832.921875
70.802597	68151.570312
92.025398	201827.09375
135.031097	25442990.0
135.044006	1922784.0
135.049393	796392.625
173.521606	286952.40625
177.041	88564.382812
202.1017	926.320007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114566
PEPMASS=267.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4687 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114566
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114566
SCANS=882
108.840897	48814.351562
133.424805	53572.988281
135.031097	2347137.0
135.044098	189926.703125
202.101303	1009.190002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114569
PEPMASS=267.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4687 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114569
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114569
SCANS=883
65.014297	430952.6875
65.998802	119291.5
80.375099	99146.53125
82.040901	218091.703125
92.0252	8078686.0
108.020302	5645128.0
126.030899	4312444.0
134.023499	285038.1875
135.031097	91528800.0
135.465103	141637.796875
136.034393	671215.125
149.046799	466711.0
165.295502	104910.101562
177.041397	186414.90625
201.070297	131595.0
201.288101	190557.40625
202.873795	137775.09375
232.054092	98398.367188
247.832306	96471.296875
259.267914	111915.0
264.69809	110919.296875
267.073608	30547000.0
268.076202	626853.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114572
PEPMASS=267.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4687 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114572
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114572
SCANS=884
61.6078	97191.3125
65.014297	406647.3125
65.998497	296256.3125
66.013298	100328.796875
71.055397	96482.203125
82.040901	311938.1875
88.969498	111992.601562
92.025299	9436557.0
108.020302	6637497.0
126.030899	4573214.0
126.042198	152080.59375
134.023605	428832.8125
134.599899	218206.40625
135.031204	104048704.0
135.464905	282912.90625
136.034393	897707.8125
141.383194	99867.703125
149.046997	558345.875
157.408905	109815.296875
177.041306	243732.59375
186.014297	119071.898438
201.290207	274564.0
202.873306	255143.796875
265.875305	125815.898438
267.073608	32969500.0
268.076508	527205.125
268.275909	100929.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114575
PEPMASS=267.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4687 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114575
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114575
SCANS=885
51.5979	120082.703125
52.415798	109544.398438
58.104	110464.0
62.656799	121248.796875
65.014297	412352.5
65.998596	261233.5
70.006203	110778.101562
79.029999	138151.0
82.041199	288013.09375
92.025299	8904132.0
108.020302	6503693.0
126.030899	5120626.0
134.023804	321143.59375
134.600601	217390.796875
135.031204	92855640.0
135.464203	266913.8125
136.034607	686143.1875
149.047302	378114.8125
177.041306	280462.8125
201.070801	204584.703125
201.290207	313217.1875
202.871796	271586.59375
256.864807	133599.296875
267.073486	29863210.0
268.076202	402133.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114577
PEPMASS=267.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4687 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114577
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114577
SCANS=886
62.550301	82949.75
65.014397	304041.8125
65.998497	188547.796875
67.945503	100352.296875
74.1287	84002.476562
74.633598	93546.4375
78.783897	92549.046875
78.860397	89475.28125
78.900902	88907.28125
82.040901	191718.09375
92.025299	7209317.0
108.020302	4606096.0
126.030899	3402271.0
134.023605	232926.5
135.031204	78674680.0
135.465103	119188.796875
136.034698	587210.875
149.046799	450199.09375
157.047104	102948.398438
177.041702	255419.90625
177.718307	98088.90625
185.310394	114618.203125
201.289307	153983.796875
202.871002	151069.09375
210.818695	97265.40625
259.398804	107461.296875
267.073486	26232570.0
268.075989	407962.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114580
PEPMASS=267.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4687 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114580
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114580
SCANS=887
52.673302	69529.109375
65.014297	233042.5
65.998703	192322.90625
79.029999	74161.71875
82.040901	123313.101562
85.430199	72121.523438
85.436203	67463.828125
92.0252	5295584.0
106.0411	74989.570312
108.020302	3991525.0
126.030899	2991736.0
134.023697	172384.203125
134.600693	84385.929688
135.031204	53878320.0
135.462997	115107.101562
136.0345	382908.3125
149.046906	257680.5
160.039703	107245.203125
177.041794	125204.796875
201.068405	89911.539062
201.291306	151752.90625
202.871597	113932.5
226.612396	69810.382812
267.073608	16920360.0
268.075897	289995.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114583
PEPMASS=267.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4687 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114583
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114583
SCANS=888
92.025002	529719.3125
108.020302	121236.398438
126.0308	112131.101562
134.598999	79864.226562
135.031006	59775408.0
135.465607	86509.953125
136.034103	220251.0
149.047195	47138.890625
177.041595	276026.0
201.070007	48685.851562
201.289001	64415.21875
202.873993	59485.460938
244.348404	36793.160156
249.0625	65322.660156
267.073792	103933.5
268.076508	794345.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114586
PEPMASS=267.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4687 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114586
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114586
SCANS=889
69.124901	65523.460938
78.979698	72420.75
81.928101	57842.128906
92.025101	758581.0
96.685501	68538.382812
108.020203	201562.703125
126.031303	150479.296875
134.599594	248843.0
135.031006	93989936.0
135.464905	215483.90625
136.034302	542932.3125
144.876801	77262.78125
149.047195	123986.0
177.041504	287370.3125
201.070602	100896.5
201.288498	301841.09375
202.873398	283517.8125
267.0737	111067.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114588
PEPMASS=267.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4687 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114588
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114588
SCANS=890
92.025398	674197.3125
108.020599	198478.796875
110.682999	125257.296875
134.600204	152863.703125
135.031204	106680096.0
136.034195	660777.875
177.041595	464596.59375
201.070206	253873.203125
201.290894	258221.296875
202.870895	261026.796875
249.061493	162196.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114591
PEPMASS=267.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4687 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114591
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114591
SCANS=891
69.527199	117981.898438
92.0252	370983.1875
108.020798	163807.59375
135.031097	55711000.0
135.465103	134358.796875
136.034103	457097.90625
167.480606	121999.5
177.040894	192298.0
201.070801	157923.40625
201.289001	452516.09375
202.873199	459099.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114594
PEPMASS=267.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4687 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114594
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114594
SCANS=892
77.933197	91540.40625
82.603104	91510.0625
92.025497	185931.90625
105.818001	74130.726562
113.177696	88543.382812
127.098701	85703.34375
129.626602	75657.3125
135.031097	23914200.0
136.034302	232328.296875
201.289703	240669.203125
202.872101	229439.796875
213.222794	71313.507812
272.307098	72474.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114596
PEPMASS=352.964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=idoxuridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
INCHIAUX=XQFRJNBWHJMXHO-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114596
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114596
SCANS=893
83.4478	91543.648438
109.7229	102431.703125
112.337898	105250.296875
126.9048	18525050.0
126.916397	1541567.0
126.9217	625871.375
130.559799	95800.171875
135.064896	88782.078125
151.298599	102632.0
152.035599	214222.5
182.045898	476783.6875
185.75	92196.203125
199.053299	102303.898438
219.926697	573631.125
227.309296	99490.390625
236.916504	858103.3125
261.937714	120812.703125
262.933502	298102.40625
309.9617	125288.5
352.963898	3279595.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114599
PEPMASS=352.964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=idoxuridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
INCHIAUX=XQFRJNBWHJMXHO-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114599
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114599
SCANS=894
78.794502	136887.5
88.523003	160499.40625
89.568001	142790.0
101.566803	155360.703125
119.502502	147895.703125
126.9048	23919570.0
126.916397	2062680.0
126.921799	824479.125
152.036102	335745.6875
182.046204	354607.5
196.639099	136973.5
202.101395	490.670013
209.530502	146475.0
214.766907	143046.703125
219.926605	863181.625
236.917099	1090492.0
261.939514	161949.40625
262.93399	349006.6875
309.9617	231966.59375
352.964203	3837369.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114602
PEPMASS=352.964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=idoxuridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
INCHIAUX=XQFRJNBWHJMXHO-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114602
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114602
SCANS=895
54.990101	162755.296875
88.912903	162444.09375
106.381897	186147.5
120.308197	163933.09375
126.9048	19395240.0
126.916397	1648190.0
126.921799	746773.625
152.036606	234312.59375
173.486496	174372.203125
173.493698	222324.09375
174.566406	177156.0
182.046707	325987.1875
201.645401	166312.296875
202.101395	431.859985
202.298996	183522.5
219.926697	671339.875
236.916107	816018.875
262.93399	224697.296875
301.207214	179097.5
309.95929	161541.40625
333.689514	175080.296875
352.964111	3417056.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114605
PEPMASS=352.964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=idoxuridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
INCHIAUX=XQFRJNBWHJMXHO-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114605
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114605
SCANS=896
64.124901	125371.703125
81.407402	135039.203125
86.563599	122389.703125
111.603401	122371.0
117.419197	125889.0
124.4814	135230.796875
126.9048	15250450.0
126.916397	1260952.0
137.906403	127569.296875
147.721603	150414.59375
152.035507	171525.5
182.047302	238775.40625
202.101105	419.589996
219.926895	719250.3125
236.916397	714568.125
262.931488	397321.8125
309.961395	188074.203125
352.964203	3083110.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114608
PEPMASS=352.964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=idoxuridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
INCHIAUX=XQFRJNBWHJMXHO-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114608
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114608
SCANS=897
55.1534	99839.5
63.120899	80299.953125
81.9571	103077.203125
83.420601	94753.796875
112.854897	107142.601562
126.0056	98077.851562
126.9048	7443865.0
126.916397	616075.875
152.036301	101376.5
165.068405	107905.0
173.496597	246028.796875
202.101105	352.170013
219.926102	296730.1875
233.492401	89872.15625
236.916199	322892.40625
352.964203	1262670.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114610
PEPMASS=352.964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=idoxuridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
INCHIAUX=XQFRJNBWHJMXHO-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114610
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114610
SCANS=898
50.742901	124948.5
65.998497	146202.703125
73.048302	132998.796875
77.090302	102193.0
98.523804	123105.898438
122.889397	136148.40625
126.904999	24986960.0
127.301003	129754.296875
144.047806	117540.101562
152.036301	156504.09375
173.507294	196982.296875
182.045593	490300.5
201.289093	401488.3125
202.872498	409879.59375
219.926193	1500341.0
236.916595	1850965.0
261.937195	348214.0
262.931793	950424.8125
291.189209	127751.0
309.957794	479558.3125
352.964294	12671730.0
353.967194	380404.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114613
PEPMASS=352.964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=idoxuridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
INCHIAUX=XQFRJNBWHJMXHO-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114613
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114613
SCANS=899
54.3638	135199.5
56.9743	132309.40625
61.724899	163281.59375
62.835999	138848.0
63.417099	144946.296875
65.998901	131189.5
101.799301	143548.40625
126.904999	23413530.0
149.698593	133156.0
152.035294	245811.40625
167.067398	120832.203125
173.483902	634874.625
182.045807	421886.90625
201.289703	532423.375
202.872192	547173.625
219.926605	1160226.0
236.916397	1688557.0
261.936096	208601.5
262.932495	912306.125
309.957397	615590.8125
352.964294	12492830.0
353.967407	445982.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114615
PEPMASS=352.964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=idoxuridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
INCHIAUX=XQFRJNBWHJMXHO-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114615
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114615
SCANS=900
126.904999	23601630.0
152.034897	213937.796875
173.505295	480304.1875
182.046005	394730.0
201.289795	337314.59375
202.873093	299610.59375
203.782593	148958.09375
217.985397	144460.90625
219.926193	1253017.0
232.487305	122282.5
236.916397	1715076.0
261.937897	312012.3125
262.931702	611908.8125
309.958313	534628.0
349.648712	135360.296875
352.964294	11462420.0
353.965912	471859.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114616
PEPMASS=352.964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=idoxuridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
INCHIAUX=XQFRJNBWHJMXHO-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114616
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114616
SCANS=901
69.846199	115427.398438
90.920898	145215.796875
126.904999	20951920.0
152.035202	320272.0
152.746307	130659.703125
182.0457	401110.8125
201.070099	185237.09375
202.869095	154395.796875
219.926407	1106257.0
236.916397	1644592.0
261.935394	282248.90625
262.932312	648705.375
309.958099	333714.5
339.954102	149838.203125
352.964294	10040010.0
353.967407	265777.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114618
PEPMASS=352.964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=idoxuridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
INCHIAUX=XQFRJNBWHJMXHO-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114618
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114618
SCANS=902
91.172096	131277.90625
126.904999	22164140.0
152.035599	263486.5
173.506104	294873.5
174.852005	143172.09375
181.175598	158017.40625
182.045898	490584.40625
213.0672	133546.90625
219.926498	1364541.0
236.916595	1664479.0
257.8414	167514.703125
261.936707	193253.0
262.932495	799033.1875
309.958496	566123.8125
318.911591	157688.796875
352.964203	11078260.0
353.964905	400513.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114621
PEPMASS=352.964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=idoxuridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
INCHIAUX=XQFRJNBWHJMXHO-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114621
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114621
SCANS=903
94.561996	69657.96875
110.337997	87724.101562
115.170998	107797.601562
126.904999	34891500.0
152.035706	404521.6875
182.032196	117163.796875
182.045898	1370284.0
201.072495	164234.40625
201.290298	365727.5
202.871704	373923.90625
217.173004	162084.203125
219.926697	7027357.0
235.958298	369170.40625
236.916702	20717380.0
237.919998	441361.90625
261.937805	987695.0
262.932709	3291163.0
291.947998	257690.90625
309.958893	6303408.0
310.960785	256832.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114623
PEPMASS=352.964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=idoxuridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
INCHIAUX=XQFRJNBWHJMXHO-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114623
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114623
SCANS=904
92.731201	96496.257812
93.090897	64248.730469
104.566704	101571.203125
126.904999	37925648.0
152.0354	577117.1875
153.977798	111955.101562
173.485199	613951.6875
182.032303	147094.90625
182.045807	1816311.0
201.073593	155409.203125
201.290298	333069.3125
202.872101	396340.59375
219.926605	7456017.0
235.957397	403492.8125
236.916702	23080040.0
237.918793	262397.8125
261.937408	1122296.0
262.9328	3677249.0
279.946289	149517.5
291.948395	297355.40625
309.958893	7351652.0
310.962402	306869.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114625
PEPMASS=352.964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=idoxuridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
INCHIAUX=XQFRJNBWHJMXHO-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114625
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114625
SCANS=905
114.604103	98283.71875
121.648399	112288.0
126.9049	31861530.0
126.9217	827045.3125
151.741394	139319.90625
152.034698	434400.8125
182.045807	1347260.0
201.071503	230237.796875
201.291397	345713.59375
202.872803	349301.3125
219.926498	6337700.0
235.958298	281833.1875
236.916794	19033200.0
261.9375	902302.3125
262.932587	2898662.0
291.946899	217931.703125
309.959015	6337149.0
337.338593	160915.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114628
PEPMASS=352.964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=idoxuridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
INCHIAUX=XQFRJNBWHJMXHO-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114628
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114628
SCANS=906
94.059502	61689.050781
97.5895	71653.203125
109.261002	75372.078125
115.132698	82109.359375
126.904999	30412870.0
143.025497	99777.617188
152.035095	399829.0
173.484894	421486.1875
182.029602	112844.796875
182.046005	1393507.0
201.289597	229735.5
202.873199	206171.59375
219.926605	6227290.0
235.958298	389678.59375
236.916702	17916900.0
237.919495	344040.3125
261.937408	894271.8125
262.932709	2784191.0
291.947388	215230.59375
309.958801	6135831.0
310.961792	255602.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114630
PEPMASS=352.964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=idoxuridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
INCHIAUX=XQFRJNBWHJMXHO-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114630
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114630
SCANS=907
107.575104	82887.21875
108.040298	87361.453125
126.904999	18954730.0
152.034897	302050.8125
173.072495	112081.898438
173.506104	470468.90625
182.0457	817696.1875
201.291199	195195.203125
202.871094	158326.09375
215.797104	116665.101562
219.926697	3933994.0
235.958496	176452.90625
236.916702	10999700.0
237.916901	231832.0
237.941895	162844.703125
261.937714	464699.40625
262.932587	1664170.0
291.948914	143504.0
309.920685	192524.703125
309.958893	3756828.0
332.244385	122788.796875
339.68811	143257.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114633
PEPMASS=630.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amikacin Sulphate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O
INCHI=InChI=1S/C22H43N5O13.2H2O4S/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21;2*1-5(2,3)4/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36);2*(H2,1,2,3,4)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22?;;/m0../s1
INCHIAUX=FXKSEJFHKVNEFI-QQUUIRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114633
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114633
SCANS=908
55.018799	30566.460938
59.013599	1231893.0
59.0173	288506.0
59.019299	50347.800781
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130.051605	22757.759766
136.040894	17800.220703
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150.055801	52874.191406
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173.093704	20844.759766
173.518906	96413.429688
177.064194	17857.349609
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184.110504	11874.620117
184.521896	12923.589844
185.093201	44731.980469
193.098099	38752.988281
193.116898	10946.089844
200.148804	12396.919922
202.101196	378.019989
208.086304	33302.570312
208.109207	50054.578125
209.093094	100006.296875
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225.111893	146710.5
226.1194	78445.101562
228.135101	73284.5625
244.130096	413338.40625
251.104294	38632.960938
262.140991	61265.148438
268.130402	14775.660156
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277.322693	13170.19043
286.140991	44868.128906
287.124695	60063.089844
304.151703	41582.890625
370.161713	11300.05957
405.199585	205603.203125
423.21051	44809.171875
584.27887	136077.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114635
PEPMASS=630.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amikacin Sulphate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O
INCHI=InChI=1S/C22H43N5O13.2H2O4S/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21;2*1-5(2,3)4/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36);2*(H2,1,2,3,4)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22?;;/m0../s1
INCHIAUX=FXKSEJFHKVNEFI-QQUUIRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114635
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114635
SCANS=909
52.490398	23830.419922
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69.034798	33569.128906
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88.0401	475580.1875
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89.0242	391666.90625
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100.0401	598291.375
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210.126007	41150.148438
215.760498	26687.109375
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224.104202	40878.671875
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244.130295	721070.8125
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262.141296	86076.132812
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270.097992	201329.296875
273.072998	25970.880859
286.140686	69705.09375
287.126007	124816.296875
304.153015	61871.539062
387.386108	25901.730469
387.4422	25077.789062
394.511993	23506.380859
405.199585	333781.6875
423.210114	67609.453125
584.278015	169632.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114638
PEPMASS=630.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amikacin Sulphate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O
INCHI=InChI=1S/C22H43N5O13.2H2O4S/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21;2*1-5(2,3)4/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36);2*(H2,1,2,3,4)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22?;;/m0../s1
INCHIAUX=FXKSEJFHKVNEFI-QQUUIRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114638
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114638
SCANS=910
59.013599	1517486.0
59.0173	322795.8125
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85.029404	40818.859375
86.024803	71336.039062
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87.638702	30214.390625
88.0401	345312.59375
88.0467	54552.800781
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100.0401	516857.1875
100.048203	68188.59375
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108.045303	151433.203125
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112.040604	60614.0
117.066704	1506237.0
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118.050697	375582.09375
118.070396	32669.460938
123.055901	125178.898438
125.071999	62846.339844
126.056503	62110.949219
141.066803	87413.476562
142.051193	58783.289062
150.055695	94547.476562
165.395905	28880.089844
169.989899	30829.880859
173.498795	227353.796875
185.093994	53235.21875
202.100998	379.059998
208.110596	66204.328125
209.093506	133559.296875
210.125702	39314.359375
225.112	164546.296875
226.119904	93942.101562
228.135406	72028.09375
244.130203	519711.6875
262.14151	58644.859375
270.098206	171014.5
276.086395	31445.919922
286.140686	56578.949219
287.125397	80445.210938
304.152313	47344.371094
405.199707	272491.6875
423.207489	62972.601562
505.33551	36428.269531
584.278687	206694.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114640
PEPMASS=630.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amikacin Sulphate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O
INCHI=InChI=1S/C22H43N5O13.2H2O4S/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21;2*1-5(2,3)4/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36);2*(H2,1,2,3,4)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22?;;/m0../s1
INCHIAUX=FXKSEJFHKVNEFI-QQUUIRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114640
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114640
SCANS=911
50.756599	21885.240234
59.013599	1135815.0
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68.084	24484.470703
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89.0242	233103.5
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122.061699	27554.710938
123.056099	93095.296875
124.040398	47165.78125
125.072998	27725.220703
126.055901	68150.4375
130.0504	23633.990234
134.024902	29876.019531
141.067398	44573.699219
142.050797	35601.488281
150.055603	71452.65625
154.359695	24589.169922
159.0784	34557.828125
160.0625	23645.240234
173.493393	27202.630859
184.1082	25596.710938
185.093506	36545.441406
193.097595	24658.800781
202.101196	510.98999
208.085602	25428.5
208.108597	46410.921875
209.093704	91105.578125
210.125595	29185.550781
224.105103	47935.570312
225.111603	119967.601562
226.119095	85652.0625
228.137497	43368.671875
244.130295	378902.40625
262.143005	43323.140625
270.098297	90112.710938
286.141998	46891.078125
287.124695	50467.410156
405.199402	178053.5
423.213013	46821.820312
584.27832	145554.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114643
PEPMASS=630.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amikacin Sulphate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O
INCHI=InChI=1S/C22H43N5O13.2H2O4S/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21;2*1-5(2,3)4/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36);2*(H2,1,2,3,4)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22?;;/m0../s1
INCHIAUX=FXKSEJFHKVNEFI-QQUUIRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114643
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114643
SCANS=912
59.013599	692874.6875
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100.040199	189358.796875
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107.061203	45634.75
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108.045403	65903.5625
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112.156303	21131.310547
117.066704	625489.875
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123.0569	44654.910156
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150.057205	35526.910156
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173.520996	114887.796875
185.092407	25989.029297
186.471695	21805.640625
192.960907	20908.820312
202.101501	510.559998
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244.130203	221879.59375
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287.126709	43004.960938
318.118896	28985.230469
405.1987	126881.796875
584.278381	83884.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114645
PEPMASS=111.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uracil - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
INCHIAUX=ISAKRJDGNUQOIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114645
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114645
SCANS=913
54.455101	6580.209961
67.030197	9588.580078
68.014198	14928.019531
77.093002	5924.430176
104.514297	5944.649902
111.019798	1623554.0
111.029404	162804.0
111.033798	53393.621094
147.587296	6213.620117
170.269104	6129.120117
173.520401	10655.509766
203.624695	6345.899902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114648
PEPMASS=111.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uracil - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
INCHIAUX=ISAKRJDGNUQOIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114648
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114648
SCANS=914
65.014397	5821.040039
67.030197	11801.849609
67.033699	5742.370117
68.014198	15626.230469
90.958099	5837.810059
111.019798	2012183.0
111.029404	200015.796875
111.033699	59049.191406
130.326797	6829.060059
202.101593	358.089996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114650
PEPMASS=111.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uracil - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
INCHIAUX=ISAKRJDGNUQOIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114650
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114650
SCANS=915
52.9468	6497.379883
53.352699	6500.310059
61.801601	6509.149902
67.030197	15266.040039
67.280296	7087.939941
68.013901	24353.070312
94.140999	7886.759766
111.019798	2184475.0
111.029503	213068.0
111.033699	70524.203125
112.576599	7712.419922
133.070694	7547.5
146.025604	7711.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114653
PEPMASS=111.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uracil - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
INCHIAUX=ISAKRJDGNUQOIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114653
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114653
SCANS=916
65.014603	9138.120117
67.030197	15207.150391
68.013901	21825.980469
111.019798	2512590.0
111.029404	236312.59375
111.033699	91314.632812
132.150604	6537.569824
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114655
PEPMASS=111.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uracil - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c[nH]c(=O)[nH]c1=O
INCHI=InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
INCHIAUX=ISAKRJDGNUQOIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114655
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114655
SCANS=917
67.030197	15047.759766
68.013901	21628.119141
68.017601	9173.099609
70.483398	5519.310059
111.019798	2148281.0
111.029503	209334.5
111.033798	72991.507812
203.115997	8419.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114658
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-OXOPURINE - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114658
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114658
SCANS=918
62.128201	23849.369141
64.006401	107583.703125
65.014297	2025597.0
65.0186	391450.40625
65.020897	88256.632812
65.998497	55855.339844
66.009499	823771.6875
66.014	157766.09375
68.0252	78416.34375
73.974998	23770.550781
78.701599	19730.660156
89.024902	23270.599609
90.010201	23212.390625
92.017998	237834.5
92.025101	7402192.0
92.032402	905848.3125
92.035896	274789.5
93.0093	65546.15625
96.747101	22742.660156
106.028297	181109.296875
107.036102	75167.8125
108.020699	22857.310547
126.030403	26970.380859
133.015503	301314.5
135.031097	8912052.0
135.044006	651405.375
135.049301	299905.59375
138.070999	22318.689453
140.985596	21377.0
202.101593	409.100006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114660
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-OXOPURINE - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114660
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114660
SCANS=919
51.135899	25712.039062
55.268902	20996.050781
64.0065	93293.84375
65.014297	2429937.0
65.0186	481940.0
65.020897	90652.796875
65.998299	79494.976562
66.009499	988362.3125
66.014	176423.296875
68.025101	87875.640625
90.010201	28454.640625
92.017998	238740.5
92.025101	7277851.0
92.032501	888723.3125
92.035896	263579.09375
93.009201	63783.578125
106.028397	180715.703125
107.035896	76138.570312
133.015503	279995.3125
135.031097	8711741.0
135.044006	640713.5
135.049393	283605.0
143.588501	23309.060547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114662
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-OXOPURINE - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114662
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114662
SCANS=920
52.555599	30361.169922
64.006401	94244.507812
65.014297	2377871.0
65.0186	479783.90625
65.020897	96878.90625
65.998497	59356.75
66.009499	1076382.0
66.014	217784.09375
68.025299	86663.210938
68.419701	29962.029297
82.558197	33898.878906
84.742599	29843.650391
92.018097	262470.3125
92.0252	7802054.0
92.032501	1002121.0
92.035896	262721.09375
93.009697	45473.789062
106.028297	235441.5
107.036598	57245.101562
133.015503	230017.203125
135.031097	8490082.0
135.044006	656137.8125
135.049393	259384.703125
156.446198	28527.320312
173.498199	63947.539062
202.101501	336.959991
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114665
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-OXOPURINE - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114665
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114665
SCANS=921
64.006401	95816.492188
65.014297	2199046.0
65.0186	438796.8125
65.020699	70748.726562
65.998497	50804.800781
66.009499	923743.125
66.014	165319.09375
68.0252	79640.382812
76.724403	23591.539062
81.460503	25652.369141
92.017998	246502.40625
92.025101	7628585.0
92.032501	954508.375
92.035896	259589.296875
93.009399	58074.101562
106.028297	230411.796875
107.036301	85615.15625
107.043701	24569.300781
108.0205	28111.460938
126.0317	38330.230469
133.015396	313091.90625
135.031097	8068354.0
135.044006	606845.3125
135.049393	257688.203125
159.134506	24300.019531
202.101105	400.230011
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114668
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-OXOPURINE - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114668
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114668
SCANS=922
61.646099	23936.490234
64.0065	103238.296875
65.014297	2282812.0
65.0186	442578.90625
65.020897	100947.0
65.998497	62450.960938
66.009499	900964.3125
66.014	176366.203125
68.025299	72504.820312
68.0289	28044.810547
70.6455	23705.960938
92.017998	260078.703125
92.0252	8031020.0
92.032501	986961.375
92.035896	277643.09375
93.009697	45405.511719
106.028297	208087.796875
106.747101	24285.689453
106.980904	22488.359375
107.036201	73648.382812
133.015503	308401.59375
135.031097	9405677.0
135.044006	695015.875
135.049301	298086.0
202.101807	318.170013
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114670
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-OXOPURINE - 30.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114670
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114670
SCANS=923
53.860901	4000.320068
59.400398	4193.160156
65.014503	3966.47998
88.3032	3517.129883
92.018097	22036.599609
92.025101	648932.125
92.032501	84649.828125
92.035896	26163.669922
135.031204	15443.540039
138.933105	4031.070068
173.519302	7792.049805
202.100998	489.380005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114672
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-OXOPURINE - 30.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114672
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114672
SCANS=924
61.3232	11284.209961
71.611	12165.169922
92.025101	920047.125
92.032501	123832.0
92.169701	12316.570312
135.032394	21671.050781
161.989807	11835.530273
202.101303	579.98999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114675
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-OXOPURINE - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114675
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114675
SCANS=925
50.003399	129122.796875
54.397598	70233.617188
61.970402	78769.953125
63.998798	72475.367188
64.006401	556174.625
65.014198	15957360.0
65.998299	521309.40625
66.009399	6729475.0
66.015602	143262.796875
66.2733	72426.757812
68.025002	508690.40625
78.009697	198496.90625
83.156303	76320.273438
90.009697	167183.296875
90.933899	63457.019531
92.025002	52732420.0
92.268303	89080.71875
93.009003	304104.6875
95.220398	65918.429688
106.028198	1427259.0
107.036003	511106.59375
108.020302	219495.40625
133.015396	1602551.0
134.600098	90216.929688
135.031006	43508792.0
140.946304	97867.726562
201.070999	105162.296875
201.290695	178973.796875
202.870499	188201.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114677
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-OXOPURINE - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114677
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114677
SCANS=926
50.003201	88554.109375
56.635899	83416.796875
64.006302	585427.8125
65.014198	17567050.0
65.998199	445640.6875
66.009399	6885616.0
66.015602	155832.09375
67.595901	78936.492188
68.025101	627819.625
75.054398	92194.953125
78.009399	202620.0
85.705498	83181.078125
89.793999	81816.53125
90.009003	103197.101562
92.025002	58865392.0
93.009003	354645.90625
106.028198	1603378.0
107.036102	469124.59375
108.020699	194128.5
122.990601	87882.65625
130.678207	111819.296875
132.5784	94779.867188
133.015396	1659065.0
135.031006	48204672.0
147.3974	97648.8125
173.484497	116913.101562
201.070999	119216.398438
201.289902	168912.5
202.872299	143830.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114680
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-OXOPURINE - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114680
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114680
SCANS=927
50.0033	102488.601562
51.974499	95542.40625
63.495998	76158.773438
64.006401	652775.8125
65.014198	17710170.0
65.998299	496096.8125
66.009399	7259348.0
68.025101	657514.625
78.009399	132262.90625
85.197098	110460.398438
90.009102	83519.296875
92.025002	58966720.0
93.009003	360686.6875
101.240303	94122.132812
106.028198	1437449.0
107.036102	504648.8125
108.020103	244200.796875
113.563202	94969.40625
126.031097	116857.101562
133.015503	1964069.0
135.031006	46722088.0
201.289597	156484.796875
202.871796	199031.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114683
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-OXOPURINE - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114683
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114683
SCANS=928
53.135502	78171.382812
59.641399	101124.796875
64.006401	590685.3125
65.014198	17012510.0
65.020302	488631.09375
65.998199	559993.625
66.009399	6880636.0
66.014	86243.632812
66.015602	216057.203125
68.025101	604614.8125
78.009399	269854.90625
79.733498	93581.90625
92.025002	56305440.0
93.008904	284351.1875
106.021004	90071.9375
106.028198	1429869.0
107.036102	484163.1875
108.020302	197718.0
133.015396	1652078.0
135.031006	48200640.0
141.922104	106561.101562
201.071106	113103.796875
201.290298	180704.203125
202.870499	221298.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114686
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-OXOPURINE - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114686
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114686
SCANS=929
50.003201	109693.601562
50.862202	76829.28125
64.006401	666706.1875
65.014198	15462190.0
65.998299	442555.59375
66.009499	6250613.0
66.015701	131054.296875
68.025002	621989.8125
71.423897	81543.203125
78.009399	111465.796875
84.823196	93884.679688
90.009499	121120.601562
91.781097	106082.898438
92.025101	50090352.0
92.269096	121310.296875
93.008904	190682.09375
106.028297	1387792.0
107.035797	340174.3125
108.020203	235702.40625
133.015503	1590327.0
135.031006	43648580.0
139.300507	102647.5
201.070694	111189.5
201.286697	298965.6875
202.875793	272485.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114688
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-OXOPURINE - 30.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114688
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114688
SCANS=930
72.164299	99794.179688
92.025101	7453510.0
201.070801	222404.5
201.287201	366923.8125
202.874695	364547.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114691
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-OXOPURINE - 30.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114691
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114691
SCANS=931
74.920799	107816.898438
90.279999	92700.5625
92.025101	8923180.0
99.3097	93415.921875
115.612999	99471.453125
173.485001	208069.796875
201.071396	138583.203125
201.2883	369390.3125
202.873596	316482.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114693
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-OXOPURINE - 30.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114693
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114693
SCANS=932
60.694599	92041.367188
63.671398	85428.507812
78.605598	96375.007812
80.5467	96565.726562
92.025101	8150695.0
104.065598	90231.976562
148.804306	94445.070312
201.070602	211632.0
201.292099	299040.09375
202.871307	233222.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114696
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-OXOPURINE - 30.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114696
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114696
SCANS=933
51.585602	100536.898438
52.4454	91266.023438
60.061001	98165.601562
60.405102	92443.351562
74.675697	85281.632812
92.025101	7003756.0
201.070908	175614.5
201.289398	370301.8125
202.872101	465213.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114698
PEPMASS=135.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-OXOPURINE - 30.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1=NC2=NC=NC(=O)C2=N1
INCHI=InChI=1S/C5H2N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H
INCHIAUX=UYLWKSJTHLRFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114698
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114698
SCANS=934
53.123798	86036.40625
54.316002	94965.296875
58.332802	80207.890625
60.9869	86190.5
62.578098	98160.703125
65.601303	88316.890625
92.025101	3738177.0
92.4972	96070.15625
111.128899	91004.148438
127.950302	95330.242188
153.141403	109848.5
156.541199	96296.046875
201.070999	147326.09375
201.289902	164830.296875
202.871597	208660.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114700
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-leucine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114700
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114700
SCANS=935
51.838299	8513.419922
58.029499	556588.875
58.033199	131010.398438
60.035702	7994.379883
66.034599	101151.0
66.039001	21405.25
70.0298	10105.360352
72.009399	16035.200195
73.0177	9157.080078
82.065903	298373.09375
82.071999	45225.148438
84.081596	76731.507812
85.065598	29885.429688
99.081902	12564.360352
110.097198	26950.380859
113.0606	30576.740234
126.092499	19184.400391
128.107895	934366.3125
128.119797	79236.632812
128.125504	24670.099609
129.650894	10058.009766
130.087097	31859760.0
130.099197	2521053.0
130.104294	1188951.0
130.525299	8708.730469
150.327393	10219.589844
154.0867	28490.779297
172.097794	6624205.0
172.115997	358960.59375
172.123596	229159.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114757
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-leucine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114757
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114757
SCANS=936
56.635502	209832.203125
57.804401	225759.09375
58.029598	1626424.0
60.498402	198109.796875
66.034897	302244.59375
82.066002	995541.375
84.082199	321790.40625
110.080399	245151.296875
128.108002	3360643.0
130.087204	117609504.0
130.099304	9723847.0
130.104599	4624094.0
172.098007	23224620.0
172.116104	1406205.0
172.123993	798138.375
173.498199	917625.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114760
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-leucine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114760
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114760
SCANS=937
50.330502	392875.0
51.031101	391507.40625
58.029598	1566810.0
82.0662	939744.625
98.3172	418308.90625
128.108002	3187850.0
130.087296	139467600.0
130.099396	12233520.0
130.104599	4937748.0
166.946396	361167.6875
172.098007	27140720.0
172.116302	1666932.0
206.595093	418047.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114763
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-leucine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114763
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114763
SCANS=938
57.066101	411518.8125
58.029598	1343301.0
58.0327	698901.625
62.553501	492660.0
78.942596	416023.6875
82.066299	729687.3125
84.957703	460497.5
86.912498	404788.8125
88.456596	412943.8125
128.107895	2730394.0
130.087296	109514600.0
130.099396	8329026.0
130.104507	3937307.0
172.098007	21935640.0
172.115906	1003858.0
202.1017	359.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114765
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-leucine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114765
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114765
SCANS=939
56.651501	328710.59375
58.029598	857446.6875
58.186401	378413.6875
62.368198	333910.1875
82.0662	564285.875
84.081596	480174.59375
98.7677	376011.8125
128.108093	1980705.0
130.087204	80497184.0
130.099304	6325921.0
130.104507	2962944.0
172.0979	17721010.0
172.115799	1065869.0
173.498901	1605995.0
202.101898	333.089996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114767
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-leucine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114767
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114767
SCANS=940
71.460602	45093.921875
87.235703	50477.480469
88.028503	56210.460938
128.107895	597637.875
130.087097	93388496.0
130.099197	7181621.0
130.104401	2989916.0
140.735306	57760.679688
148.666	52838.890625
172.097595	242105.5
173.497192	269030.3125
175.827606	54586.691406
202.101196	398.429993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114770
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-leucine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114770
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114770
SCANS=941
79.061096	173256.203125
128.108505	468621.8125
128.117706	174033.296875
130.087204	92271080.0
130.099304	7298569.0
130.104507	2808765.0
156.764603	210911.59375
187.3797	183351.90625
188.185104	204195.40625
202.102097	829.530029
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114772
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-leucine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114772
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114772
SCANS=942
55.971001	154290.59375
71.108498	137600.0
80.846497	146336.0
105.816498	138647.0
128.108398	209782.203125
130.087204	27374730.0
130.099304	2088327.0
130.104401	823096.8125
133.294403	138461.90625
191.567398	126375.796875
202.101196	664.25
202.111298	412225.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114774
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-leucine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114774
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114774
SCANS=943
53.389198	387387.40625
58.029598	4434458.0
66.034599	683417.8125
82.065903	2776550.0
84.081596	714483.6875
86.556297	454364.0
128.108002	6128829.0
130.087296	222282592.0
130.497299	350982.3125
133.018799	324736.6875
172.097794	35690048.0
173.484894	898032.0
201.071594	698161.5
201.2892	775483.625
202.875305	985789.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114777
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-leucine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114777
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114777
SCANS=944
50.9571	426357.40625
51.0308	434377.90625
51.9897	415539.5
58.029701	4169848.0
66.034798	789454.375
70.358704	456629.1875
82.066101	2075304.0
84.081596	525134.375
106.419899	456030.8125
108.694099	662994.1875
128.108093	7094154.0
130.087296	256706400.0
138.567993	541983.1875
172.097794	41443680.0
201.290894	1087361.0
202.871994	1150226.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114779
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-leucine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114779
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114779
SCANS=945
58.029701	4660117.0
66.035103	923432.625
82.0662	2469178.0
84.081703	711376.1875
85.065598	562180.375
91.728996	531246.125
95.726097	522131.8125
100.441101	457326.5
125.649597	579529.5
128.108093	6238892.0
130.087402	218628400.0
138.339706	537562.8125
172.0979	33828420.0
201.053406	510884.0
201.289597	1195136.0
202.872299	1100638.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114782
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-leucine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114782
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114782
SCANS=946
58.029598	3383100.0
73.740501	494346.1875
82.066101	2053697.0
84.081802	850814.6875
128.108093	6720304.0
130.087296	225009696.0
130.497101	547525.5
134.1026	428531.0
172.097794	39074448.0
201.071594	920173.8125
201.291107	1475828.0
202.871094	1868734.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114784
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-leucine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114784
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114784
SCANS=947
55.543499	411126.90625
58.029598	3336116.0
66.034698	641429.3125
82.065903	1906153.0
84.081497	626422.625
90.934196	419627.1875
94.039497	407352.09375
102.807098	424787.3125
110.363701	415916.09375
120.429802	508965.6875
128.108093	5066648.0
130.087296	186881600.0
130.497696	620263.1875
172.097794	31933740.0
201.070999	712920.625
201.289001	1463438.0
202.872498	1680407.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114786
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-leucine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114786
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114786
SCANS=948
66.824501	345262.90625
75.110001	378024.8125
85.112999	374688.59375
128.107895	3552306.0
129.678497	1002381.0
130.087097	520185792.0
130.497498	1125664.0
185.886795	347253.6875
193.236801	369542.40625
201.071198	528526.8125
201.288193	1611746.0
202.873795	1602354.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114789
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-leucine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114789
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114789
SCANS=949
51.6707	475350.3125
66.039902	414874.40625
68.780197	442751.1875
70.529701	456675.90625
74.791298	471936.09375
119.228798	457706.3125
128.108002	4094684.0
130.087097	533606496.0
134.921005	437860.1875
155.144897	526938.5
173.504395	713749.5
201.283401	591467.8125
202.859406	514860.3125
202.878998	774864.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114791
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-leucine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114791
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114791
SCANS=950
51.185001	448012.0
52.685101	472157.0
60.146	432193.90625
89.252098	504080.90625
110.487701	551325.0
128.108093	3568423.0
129.618896	529366.625
129.677704	666049.125
130.087296	487183296.0
130.498199	702641.625
153.872696	562883.875
201.070801	1374430.0
201.285202	1577187.0
202.876007	1408809.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114794
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-leucine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114794
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114794
SCANS=951
57.481201	445198.6875
60.165401	509025.8125
128.107895	2844514.0
129.679504	1102825.0
130.087097	373138208.0
130.497299	630953.1875
140.6185	456139.0
201.289093	2371911.0
202.872498	2481889.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114796
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-leucine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114796
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114796
SCANS=952
58.080502	328512.09375
67.538803	344239.3125
97.5196	385232.3125
128.107803	1353467.0
130.087204	174727296.0
165.107803	367460.0
201.070602	747060.3125
201.287292	1768107.0
202.875	1543172.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114798
PEPMASS=179.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propylparaben - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1ccc(cc1)O
INCHI=InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
INCHIAUX=QELSKZZBTMNZEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114798
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114798
SCANS=953
54.286499	25463.699219
57.034302	281851.3125
57.0378	80181.15625
82.005997	37932.910156
91.0186	229743.59375
92.019203	366680.5
92.026497	10337160.0
92.033699	1318085.0
92.037102	342187.90625
93.034302	3660167.0
93.041603	456593.59375
93.045097	133481.203125
95.013603	90607.03125
108.0214	125604.703125
108.185997	27639.710938
109.0298	31169.039062
119.013603	72661.476562
121.029404	121891.203125
136.016403	1895353.0
136.029404	132556.0
137.0242	1834728.0
137.037201	143831.90625
179.071198	7545190.0
179.090302	425876.8125
179.098694	233967.0
184.7211	24476.869141
202.101395	281.559998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114801
PEPMASS=179.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propylparaben - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1ccc(cc1)O
INCHI=InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
INCHIAUX=QELSKZZBTMNZEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114801
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114801
SCANS=954
56.659401	32048.919922
57.034302	318518.0
57.0378	54455.5
64.090302	35165.289062
78.082199	34263.730469
91.0187	233719.90625
92.019302	344868.3125
92.026497	9984511.0
92.033798	1240178.0
92.037102	369293.5
93.034302	3476328.0
93.041702	409357.8125
93.045097	137231.203125
95.013802	117719.296875
108.0215	131901.703125
121.029404	86585.4375
136.016495	1861084.0
136.029495	118916.898438
137.0242	1927928.0
137.037003	127080.0
179.071198	8126184.0
179.090302	423899.8125
179.098602	272693.59375
202.101593	358.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114803
PEPMASS=179.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propylparaben - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1ccc(cc1)O
INCHI=InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
INCHIAUX=QELSKZZBTMNZEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114803
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114803
SCANS=955
57.034302	342183.3125
57.0378	102260.101562
61.666	41581.199219
68.234497	46315.960938
91.0187	246766.5
92.026497	11259770.0
92.033699	1435635.0
92.037201	392569.3125
93.034302	3716108.0
93.041702	438642.1875
93.045197	160185.703125
95.013802	119619.398438
104.536903	53661.089844
108.0215	150442.40625
108.028801	47467.46875
121.029602	132624.90625
136.016495	2055535.0
136.029205	154025.40625
137.0242	1985978.0
137.037201	156699.0
179.071198	8789724.0
179.090393	498584.5
179.098801	264003.5
189.846497	44236.121094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114804
PEPMASS=179.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propylparaben - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1ccc(cc1)O
INCHI=InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
INCHIAUX=QELSKZZBTMNZEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114804
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114804
SCANS=956
54.316101	46058.648438
57.034401	257925.703125
57.0378	71337.773438
64.862099	38674.699219
71.138	47010.441406
83.898399	41032.730469
91.0186	249194.203125
92.019203	318159.09375
92.026497	10051450.0
92.033699	1218807.0
92.037102	375528.09375
93.034302	3586274.0
93.041702	439657.6875
93.045197	100016.398438
95.014503	76654.71875
108.0214	148894.0
119.014297	50255.570312
121.029198	132633.40625
136.016403	1981229.0
136.029495	132656.5
137.0242	2008489.0
137.037201	146503.40625
138.246002	39153.410156
160.304398	45758.429688
165.931198	43375.929688
179.071198	8185879.0
179.090302	436973.8125
179.098694	273025.5
202.101196	391.48999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114807
PEPMASS=179.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propylparaben - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1ccc(cc1)O
INCHI=InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
INCHIAUX=QELSKZZBTMNZEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114807
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114807
SCANS=957
52.360001	36079.621094
52.7136	37832.699219
57.034302	241706.703125
57.037899	73831.6875
65.003601	36959.519531
65.525398	36331.089844
71.845596	31772.349609
86.102501	37488.148438
91.0186	199285.796875
91.0952	36396.109375
92.026497	8084796.0
92.033798	1022074.0
92.037201	292306.1875
93.034302	2694183.0
93.041702	336561.3125
95.014099	62420.339844
95.020302	34659.179688
108.021599	100429.601562
119.013397	34903.351562
121.029503	103412.796875
136.016495	1413213.0
136.029495	111568.398438
137.024307	1317144.0
137.037201	96897.257812
179.071304	6545244.0
179.0905	350446.6875
179.098602	204638.203125
201.830307	40693.730469
202.101501	367.869995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114809
PEPMASS=179.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propylparaben - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1ccc(cc1)O
INCHI=InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
INCHIAUX=QELSKZZBTMNZEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114809
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114809
SCANS=958
56.2551	3489.719971
57.339001	3471.189941
63.3312	3176.98999
63.436298	3775.070068
76.206703	3604.860107
77.832703	3396.189941
92.026497	205286.09375
92.033798	22762.820312
92.0373	8008.560059
93.034302	248152.59375
93.041702	29503.199219
93.560097	3322.570068
95.385597	3912.27002
119.787399	3335.290039
135.082596	5394.870117
136.016403	589901.8125
136.029404	42111.160156
136.034805	17376.689453
137.0242	1450736.0
137.037201	105941.203125
137.042999	49677.191406
138.568497	4274.810059
150.953903	22621.199219
158.952103	3994.969971
179.071304	539150.3125
179.090302	28760.820312
179.098999	17782.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114811
PEPMASS=179.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propylparaben - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1ccc(cc1)O
INCHI=InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
INCHIAUX=QELSKZZBTMNZEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114811
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114811
SCANS=959
77.974899	10425.830078
82.605698	10583.910156
85.970398	12173.879883
92.026497	305330.0
92.033501	33226.570312
93.034302	372100.90625
93.041702	46849.421875
98.4188	11370.280273
135.081406	14744.469727
136.016403	899578.6875
136.029495	64662.761719
137.0242	2315213.0
137.037094	171093.40625
137.042999	80530.84375
138.9543	10558.330078
150.954697	18927.330078
173.498306	21030.949219
179.071198	765147.875
179.090103	41428.710938
183.636002	10953.009766
190.274307	9764.379883
202.1008	446.420013
203.639603	11200.719727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114814
PEPMASS=179.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propylparaben - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1ccc(cc1)O
INCHI=InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
INCHIAUX=QELSKZZBTMNZEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114814
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114814
SCANS=960
61.684399	12696.139648
79.655701	11953.459961
92.026497	297087.0
92.033501	34803.699219
93.034302	388471.40625
93.041496	41886.910156
135.064194	14255.19043
136.016403	938523.125
136.029297	67864.859375
137.0242	2267040.0
137.037201	166273.296875
137.043106	79929.46875
150.954193	28996.300781
179.071198	691312.875
179.089996	34995.070312
202.101303	318.649994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114816
PEPMASS=179.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propylparaben - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1ccc(cc1)O
INCHI=InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
INCHIAUX=QELSKZZBTMNZEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114816
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114816
SCANS=961
64.382004	7131.410156
64.545197	7640.600098
82.5168	7895.759766
92.026497	92829.101562
92.033501	9687.769531
93.034302	96701.546875
105.443497	7757.52002
106.796501	7589.209961
136.016403	279050.0
136.029602	18686.949219
137.0242	635801.625
137.037094	45525.640625
150.953796	22121.599609
172.139404	7176.049805
179.071304	177083.296875
179.090302	9735.740234
202.101501	551.51001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114819
PEPMASS=179.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propylparaben - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1ccc(cc1)O
INCHI=InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
INCHIAUX=QELSKZZBTMNZEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114819
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114819
SCANS=962
50.338699	95055.28125
57.034401	9818967.0
59.050098	658368.0
65.039497	912997.125
70.005501	126271.398438
82.005898	169779.203125
91.012604	173911.09375
91.0187	6042744.0
91.783997	449707.3125
92.026398	317584288.0
92.269897	409200.3125
93.034203	94985104.0
93.282204	148921.796875
95.013496	998728.3125
108.021599	1223708.0
109.029099	268742.0
119.013496	1387490.0
120.021797	373659.0
121.021103	146106.59375
121.029297	2504471.0
123.480499	95543.726562
135.080994	235503.796875
136.016495	53699000.0
137.024307	47135300.0
160.748993	138279.5
178.413696	280005.1875
179.071198	181724400.0
179.732605	213533.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114821
PEPMASS=179.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propylparaben - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1ccc(cc1)O
INCHI=InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
INCHIAUX=QELSKZZBTMNZEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114821
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114821
SCANS=963
50.736698	734461.6875
56.458599	919129.5
57.0345	14640560.0
59.050201	1095937.0
65.039597	2238404.0
90.030899	829491.125
91.018898	11221100.0
91.783401	832513.625
92.026604	560010688.0
93.0345	158150800.0
95.013496	1503134.0
108.021599	2263923.0
119.013702	2665068.0
121.029602	4849446.0
122.428902	784742.875
136.016602	98083512.0
137.024506	83448528.0
150.480896	823922.8125
175.173706	974737.125
179.071304	348527616.0
183.835602	869105.875
201.070908	1532554.0
201.285797	1428919.0
202.873199	1871843.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114824
PEPMASS=179.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propylparaben - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1ccc(cc1)O
INCHI=InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
INCHIAUX=QELSKZZBTMNZEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114824
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114824
SCANS=964
57.034401	10538850.0
57.559299	902738.3125
59.050098	1190168.0
68.226997	821630.8125
71.002701	912306.125
76.404701	857744.1875
79.865097	884381.8125
91.018799	6055123.0
91.783798	1085318.0
92.026497	336039104.0
93.034302	95115856.0
95.013901	936724.6875
119.013901	1783367.0
121.029602	2336015.0
136.016495	57706240.0
137.024307	49524520.0
176.423706	929213.625
179.071304	196210208.0
201.289307	3898763.0
202.873505	3636305.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114826
PEPMASS=179.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propylparaben - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1ccc(cc1)O
INCHI=InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
INCHIAUX=QELSKZZBTMNZEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114826
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114826
SCANS=965
57.034599	3833096.0
72.194801	513300.40625
90.5905	570708.125
91.0187	2946675.0
92.026703	144334592.0
92.294296	510384.0
93.0345	38731080.0
97.050903	480737.40625
121.029404	1569956.0
136.016602	22198560.0
136.915497	525080.375
137.024399	20697130.0
179.071304	86736272.0
201.072006	648997.1875
201.288406	1070561.0
202.872604	1043054.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114829
PEPMASS=179.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propylparaben - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1ccc(cc1)O
INCHI=InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
INCHIAUX=QELSKZZBTMNZEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114829
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114829
SCANS=966
51.7547	257505.796875
60.3009	270384.90625
75.307404	250680.59375
92.026398	1864453.0
93.034203	2772821.0
94.493301	231576.90625
102.702103	309366.6875
107.630997	244153.59375
119.972801	293517.90625
136.004898	368442.5
136.016403	9018874.0
137.024307	20170220.0
138.688599	339391.40625
179.071198	3419499.0
201.072403	463701.0
201.289307	758136.625
202.873093	851679.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114831
PEPMASS=179.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propylparaben - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1ccc(cc1)O
INCHI=InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
INCHIAUX=QELSKZZBTMNZEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114831
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114831
SCANS=967
52.284401	58667.148438
53.173	52845.339844
55.3008	54373.359375
66.3535	57744.109375
76.484901	53247.390625
92.021103	56823.5
92.026497	996611.125
92.988899	58163.839844
93.034302	1935175.0
136.016495	5528872.0
137.024307	11865750.0
171.1978	77277.140625
173.503494	105872.203125
179.071198	2004367.0
201.070999	90901.882812
201.291306	160089.703125
202.870499	154837.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114834
PEPMASS=179.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propylparaben - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1ccc(cc1)O
INCHI=InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
INCHIAUX=QELSKZZBTMNZEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114834
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114834
SCANS=968
56.620602	32983.289062
69.846802	33917.988281
92.026604	737763.1875
93.0345	1384500.0
135.081299	59210.5
136.016693	4217974.0
137.024506	8916999.0
142.336197	37827.140625
148.000595	44822.308594
179.071396	1708904.0
201.071198	75677.21875
201.288498	116477.101562
202.873596	115700.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114836
PEPMASS=179.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propylparaben - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1ccc(cc1)O
INCHI=InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
INCHIAUX=QELSKZZBTMNZEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114836
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114836
SCANS=969
54.376099	21874.369141
60.007599	25100.539062
92.026901	624957.3125
93.034698	1049878.0
99.994102	27680.759766
106.596497	29328.759766
135.082504	25629.710938
135.928299	32798.0
136.0168	3247244.0
137.024597	7062971.0
179.071396	1546466.0
199.102097	29969.660156
201.072906	30763.769531
201.288696	54486.519531
202.872894	42819.691406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114839
PEPMASS=179.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propylparaben - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1ccc(cc1)O
INCHI=InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
INCHIAUX=QELSKZZBTMNZEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114839
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114839
SCANS=970
60.319698	19407.439453
62.185501	17079.580078
71.904701	16923.230469
73.455902	18334.990234
79.492699	17448.480469
80.332199	20363.390625
92.021103	29799.099609
92.026497	434849.40625
93.034302	792200.8125
135.082108	22722.470703
135.928696	25645.939453
136.016495	2480819.0
137.024307	5410358.0
173.487793	32712.890625
179.071198	1322094.0
180.073898	20679.720703
187.323196	19092.009766
201.071899	28474.480469
201.291901	44093.589844
202.869904	56679.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114841
PEPMASS=209.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Mucic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O
INCHI=InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-
INCHIAUX=DSLZVSRJTYRBFB-DUHBMQHGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114841
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114841
SCANS=971
50.112301	68407.617188
51.598801	71020.023438
52.3307	75334.84375
55.017899	698248.125
55.021198	213257.59375
57.033501	3173322.0
57.037102	880907.1875
59.012699	3876985.0
59.016499	1009536.0
68.997498	128207.0
71.012497	7085412.0
71.017502	1405661.0
72.991699	1586818.0
72.996902	320966.40625
73.028297	184651.40625
73.032402	83285.632812
75.007401	933494.8125
83.013	95670.226562
84.020302	143905.40625
85.027901	15775350.0
85.034401	2491797.0
85.037598	562626.8125
87.007301	388829.3125
87.425697	73962.703125
89.022903	1198592.0
89.029503	148483.5
103.002602	151907.296875
115.0019	430315.59375
115.0112	165643.296875
129.017303	815967.0
133.012207	1879849.0
133.024399	148849.703125
147.027603	748275.0
173.494507	240956.90625
191.0168	2440049.0
202.075699	7273.72998
202.110306	107868.796875
209.027206	6464674.0
209.781998	79167.632812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114844
PEPMASS=209.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Mucic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O
INCHI=InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-
INCHIAUX=DSLZVSRJTYRBFB-DUHBMQHGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114844
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114844
SCANS=972
55.0187	702059.8125
55.021999	230768.5
57.034302	3530345.0
57.037899	894487.5
59.013599	4380694.0
59.017399	1031414.0
68.998199	195036.703125
71.013603	8047155.0
71.0186	1421198.0
72.992798	1608834.0
72.997902	265267.59375
73.029701	108764.5
75.008499	994786.3125
75.611298	103524.398438
84.021896	137277.296875
85.029198	16970980.0
85.035698	2423864.0
85.038803	578969.0
87.008598	499780.6875
89.0242	1380170.0
89.030899	176775.40625
101.024696	134222.703125
103.004204	179389.5
115.003601	444676.0
129.019302	953484.625
133.014099	2120719.0
133.026093	193092.40625
147.029694	926515.875
162.861694	91545.640625
173.518707	535992.3125
191.019608	2874856.0
209.030304	7963815.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114846
PEPMASS=209.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Mucic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O
INCHI=InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-
INCHIAUX=DSLZVSRJTYRBFB-DUHBMQHGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114846
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114846
SCANS=973
52.128101	88338.726562
55.0187	601197.875
55.0219	175463.59375
57.034302	2729313.0
57.037899	629592.125
59.013599	3633289.0
59.0173	789799.5
61.7728	84621.539062
62.6446	72560.640625
65.401604	78137.046875
68.998299	181857.5
71.013603	5905167.0
71.018501	1031452.0
71.021202	274421.0
72.992897	1224704.0
72.997902	189284.09375
75.0084	853870.625
83.013802	106395.101562
84.021896	161784.59375
85.029198	15017690.0
85.035599	2115523.0
85.038696	522576.09375
87.008598	541414.375
89.0242	1047250.0
103.003899	178894.90625
115.0037	371768.3125
129.019196	859863.875
133.014099	2051585.0
133.026306	145354.90625
147.029694	854299.6875
164.927094	100462.101562
173.495605	144952.59375
191.019501	2784706.0
202.101303	393.070007
209.030304	7004565.0
209.667297	90185.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114849
PEPMASS=209.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Mucic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O
INCHI=InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-
INCHIAUX=DSLZVSRJTYRBFB-DUHBMQHGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114849
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114849
SCANS=974
54.9426	103210.296875
55.0187	674324.5
57.034302	2831898.0
57.037899	611695.375
59.013599	4107802.0
59.017399	896113.6875
64.893204	106513.296875
71.013603	6600190.0
71.0186	1143132.0
71.577103	107539.0
72.992798	1335406.0
72.997902	243410.703125
74.836502	112845.203125
75.008598	873508.625
84.021896	125527.296875
85.029198	13953180.0
85.035698	1943815.0
85.038803	511477.40625
87.008598	405603.90625
89.0243	978813.875
103.003197	337804.09375
103.010201	112917.796875
115.003601	445271.09375
129.019196	808858.5
133.014099	2037614.0
134.668503	107010.203125
147.029694	646909.3125
147.043701	213298.59375
172.211395	117763.703125
173.520996	245552.90625
179.408798	109110.0
191.019699	2557941.0
202.101395	375.970001
209.030396	6709701.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114851
PEPMASS=209.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Mucic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O
INCHI=InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-
INCHIAUX=DSLZVSRJTYRBFB-DUHBMQHGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114851
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114851
SCANS=975
51.304001	95661.953125
54.651299	93397.710938
55.0187	390791.40625
55.4505	83111.796875
57.034302	2078062.0
57.037899	457860.09375
57.039799	123456.101562
59.013599	2445860.0
59.017399	534158.1875
71.013603	4362528.0
71.018501	771121.375
72.992897	908768.375
72.998001	159146.203125
75.008499	601209.3125
75.014	162831.59375
85.029198	11338040.0
85.035698	1642799.0
85.038803	374413.6875
87.008301	385068.3125
89.0242	820718.375
90.109299	102671.101562
103.004204	187815.296875
115.0037	292922.8125
127.762604	104497.601562
129.019104	589211.1875
133.014099	1657996.0
144.613403	104463.296875
146.204102	92199.539062
147.0298	679045.625
148.348602	103250.5
191.019608	1977826.0
202.101303	440.609985
209.030304	5661850.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114854
PEPMASS=243.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Brassylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114854
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114854
SCANS=976
57.034698	1143036.0
59.467098	622987.3125
86.951302	617320.8125
90.558296	633302.375
92.977203	538229.0
112.674202	647794.375
152.264404	677834.5
153.912399	595246.0
170.799805	705328.625
179.1436	1176679.0
181.159698	73695056.0
181.179306	4115791.0
199.171799	1158837.0
202.101196	407.579987
220.904404	693596.5
225.149704	93541640.0
225.177094	3256889.0
225.188293	2854006.0
243.160294	178919904.0
243.190002	6864980.0
243.203293	5381778.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114857
PEPMASS=243.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Brassylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114857
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114857
SCANS=977
56.843601	850970.375
73.4459	822867.625
74.214798	778818.8125
132.748398	856133.875
154.992798	808509.875
179.144302	1998986.0
181.159698	76307000.0
181.179199	4197203.0
199.170898	1780831.0
201.623703	981454.0
202.101501	395.850006
222.925995	808545.375
225.149704	97038792.0
225.176804	3622406.0
225.1884	3104541.0
243.160202	175067200.0
243.189896	6837661.0
243.2034	5555375.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114859
PEPMASS=243.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Brassylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114859
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114859
SCANS=978
57.034698	1103273.0
73.041603	697184.125
75.084	929361.3125
101.021301	808075.125
111.492302	787637.875
113.809097	834004.875
179.145096	943840.625
181.159698	77571808.0
181.179199	4186438.0
181.188202	2686875.0
199.1707	2264348.0
202.101196	392.170013
219.041504	1057576.0
225.149796	101787504.0
225.176895	4293412.0
243.160294	193008000.0
243.190094	7990982.0
243.203003	5664207.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114862
PEPMASS=243.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Brassylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114862
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114862
SCANS=979
93.144997	853818.125
109.433502	627783.3125
147.565308	665795.875
159.677505	690306.875
178.515793	645613.8125
179.144897	1619474.0
181.159698	66070632.0
181.179199	3641879.0
181.188095	1895854.0
196.938599	704925.3125
199.170105	1895133.0
202.101303	393.619995
225.149704	86490336.0
225.176895	3508143.0
225.188293	2569754.0
243.160294	167029104.0
243.190002	6392401.0
243.203293	4922829.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114865
PEPMASS=243.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Brassylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114865
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114865
SCANS=980
59.643101	773134.0
108.487396	925963.3125
168.672104	786766.625
179.143799	1371392.0
181.159698	59873040.0
181.179199	3361864.0
199.171707	1206920.0
202.101303	411.660004
225.149796	70842848.0
225.177094	2359561.0
243.160202	119962896.0
243.189896	4912477.0
243.2034	3671800.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114867
PEPMASS=243.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Brassylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114867
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114867
SCANS=981
69.188301	125537.898438
99.9105	157068.0
101.461403	142256.0
107.9291	132831.0
115.8703	143241.90625
128.290695	145379.90625
130.703293	167734.59375
164.689301	154377.203125
173.517899	323289.3125
173.6866	130696.601562
181.159607	80843008.0
181.179092	4305832.0
181.187393	2567584.0
199.170303	1153392.0
202.101501	509.549988
225.149597	124742496.0
225.176895	4712028.0
225.188507	3385286.0
243.160294	19189050.0
243.190002	749815.625
243.203094	492269.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114870
PEPMASS=243.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Brassylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114870
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114870
SCANS=982
67.511803	334079.90625
75.596298	342903.0
84.362801	309132.0
110.270302	377171.09375
112.683098	331961.1875
143.571503	338745.5
173.496597	961803.625
181.159607	91305192.0
181.179092	4934383.0
181.187393	2576654.0
199.170105	1320979.0
202.101196	696.070007
225.149597	149032992.0
225.176895	5607939.0
225.188507	4129313.0
243.160294	21449850.0
243.189499	775602.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114873
PEPMASS=243.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Brassylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114873
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114873
SCANS=983
82.334999	351519.40625
84.417999	321788.8125
86.817001	357429.8125
98.432999	295965.5
119.400299	349464.8125
142.521606	335581.6875
162.972794	302175.8125
178.897705	320095.90625
181.159607	70268248.0
181.179092	3996090.0
181.187607	2091540.0
199.169998	1383459.0
199.699799	360200.90625
202.101898	717.890015
225.149597	117042896.0
225.176895	4602618.0
225.188507	3238781.0
243.160294	16009830.0
243.190002	562741.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114875
PEPMASS=243.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Brassylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114875
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114875
SCANS=984
70.330803	298315.3125
87.368896	247961.796875
98.905098	250130.796875
102.975403	334443.8125
103.2686	294913.1875
107.390297	263143.3125
163.037598	252454.40625
174.956299	432376.3125
181.159607	39246000.0
181.179001	2119447.0
181.187393	1326696.0
189.165405	235985.90625
192.613495	254802.59375
199.172302	568707.375
202.101105	688.130005
225.149597	65944448.0
225.176804	2445367.0
225.188797	1886456.0
243.160202	8522084.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114877
PEPMASS=243.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Brassylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114877
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114877
SCANS=985
61.322701	118970.601562
137.198807	110289.601562
143.189896	121964.398438
159.047394	109663.703125
160.280197	127453.796875
174.955795	758402.1875
181.159607	10240490.0
181.179092	536962.375
202.101105	676.190002
202.111298	331918.3125
225.149597	17095900.0
225.177094	617453.125
243.160294	2164426.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114879
PEPMASS=243.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Brassylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114879
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114879
SCANS=986
54.006401	786860.625
54.436798	752001.3125
57.0345	831012.3125
65.461998	856050.6875
153.128998	1127341.0
160.588196	968662.6875
173.485901	1644110.0
179.143494	1485809.0
181.159698	96538760.0
199.171005	2425278.0
201.290207	2208398.0
202.872696	2080946.0
207.946396	850696.8125
208.690598	1025267.0
225.149506	186013504.0
226.153503	1986083.0
243.159897	251412400.0
244.161407	1071569.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114882
PEPMASS=243.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Brassylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114882
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114882
SCANS=987
57.034302	1371846.0
78.539597	760839.0
91.576202	789752.1875
99.228798	724923.3125
101.949303	903541.5
124.862602	835098.3125
137.601807	802529.3125
145.562607	821744.625
147.309402	860365.1875
179.144394	1948800.0
181.159698	106057000.0
199.170502	3696375.0
201.070297	1392245.0
201.288101	1873631.0
202.873093	1847762.0
225.149597	200557200.0
243.159897	271199808.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114884
PEPMASS=243.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Brassylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114884
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114884
SCANS=988
51.655998	779233.8125
52.933102	789691.1875
57.034599	960099.0
71.277397	919197.0
86.186096	862663.3125
148.071106	967041.3125
179.144196	2389279.0
181.159698	103289696.0
199.1707	3285096.0
201.070801	1583385.0
201.288696	3027167.0
202.873596	3029071.0
225.149597	190263104.0
243.159897	267697792.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114886
PEPMASS=243.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Brassylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114886
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114886
SCANS=989
57.0345	1218492.0
58.9916	919815.8125
96.238098	908062.375
118.885201	778078.125
131.077103	1009271.0
134.533295	954381.1875
136.526993	983089.875
153.128799	1075106.0
160.404297	886876.375
179.144699	1776522.0
181.159698	98895832.0
189.506699	989483.6875
199.170593	2209483.0
201.289795	2333418.0
202.872803	2067126.0
209.224503	1020409.0
225.149506	200832800.0
243.159897	290099904.0
244.164597	1503492.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114888
PEPMASS=243.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Brassylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114888
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114888
SCANS=990
57.0345	1112404.0
75.8097	923899.6875
80.026398	1104181.0
91.332298	934092.6875
126.644997	851669.5
173.505005	1508162.0
179.143494	1936712.0
181.159698	90420416.0
192.661606	886480.8125
199.171402	2481876.0
201.071198	1371888.0
202.870804	1169616.0
225.149506	169948608.0
226.152893	1777730.0
243.159897	237957408.0
244.162796	2647116.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114891
PEPMASS=243.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Brassylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114891
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114891
SCANS=991
82.009201	687908.1875
133.0121	1005520.0
154.263702	756854.375
155.578506	892195.8125
181.159805	285832800.0
188.182693	810745.875
199.170303	6748707.0
201.071106	2349039.0
201.290207	2288901.0
202.871597	2242533.0
225.149506	663909632.0
226.153595	2528635.0
243.159897	76210280.0
244.164505	1241491.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114893
PEPMASS=243.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Brassylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114893
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114893
SCANS=992
70.7939	1043048.0
88.6968	1230229.0
93.974701	1146127.0
101.354103	928843.875
147.497192	1312923.0
160.321396	935125.375
181.159805	337248288.0
182.162994	2802216.0
199.170593	5703147.0
201.070602	1858451.0
201.287704	3333654.0
202.873703	3556994.0
218.030502	1026503.0
225.149506	747483712.0
226.152802	4576055.0
228.290894	1258921.0
243.159897	82286064.0
244.164597	1586573.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114896
PEPMASS=243.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Brassylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114896
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114896
SCANS=993
83.107903	913444.125
119.462303	954269.3125
181.159805	311763584.0
184.435806	1332182.0
199.170303	5144400.0
201.071503	1564737.0
201.292404	4147589.0
202.869904	3217224.0
225.149506	729214272.0
226.153793	3980597.0
243.159805	79675776.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114898
PEPMASS=243.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Brassylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114898
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114898
SCANS=994
68.603897	1120539.0
93.116096	1090990.0
105.198502	1314765.0
105.309998	1224329.0
109.509499	1031946.0
181.159805	300106912.0
182.164307	2084408.0
199.170502	4571595.0
201.070297	1833318.0
202.864395	1303298.0
225.149506	707054592.0
226.152695	3996598.0
243.159897	75057744.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114900
PEPMASS=243.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Brassylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
INCHIAUX=DXNCZXXFRKPEPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114900
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114900
SCANS=995
126.770103	1022687.0
181.159805	243070208.0
182.163406	2999308.0
199.170898	4063527.0
201.070908	2130523.0
201.288895	6161066.0
202.873596	5811678.0
225.149597	564145280.0
226.153	5760534.0
243.159897	58543060.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114902
PEPMASS=345.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(+)-Gibberellic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=IXORZMNAPKEEDV-QTWFBFKQSA-N
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006114902
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114902
SCANS=996
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346.139313	116534.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114904
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(+)-Gibberellic acid - 40.0 eV [M-H]-
PI=PI
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INCHIAUX=IXORZMNAPKEEDV-QTWFBFKQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114904
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114904
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345.184387	62247.78125
346.137909	56053.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114907
PEPMASS=345.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(+)-Gibberellic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
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INCHIAUX=IXORZMNAPKEEDV-QTWFBFKQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114907
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114907
SCANS=998
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346.138702	60861.648438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114909
PEPMASS=345.135
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(+)-Gibberellic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
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SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114909
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114909
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346.138092	58200.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114911
PEPMASS=345.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(+)-Gibberellic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=IXORZMNAPKEEDV-QTWFBFKQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114911
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114911
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237.128403	88326.5
239.144302	4788166.0
239.173294	202098.59375
240.147202	168982.703125
255.1418	119386.796875
257.154907	636370.875
266.620697	84505.609375
271.097412	249775.703125
271.170288	153443.09375
283.134491	313423.59375
301.145996	159853.203125
345.134705	2607833.0
346.139313	116534.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114914
PEPMASS=345.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(+)-Gibberellic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16?,17+,18+,19-/m1/s1
INCHIAUX=IXORZMNAPKEEDV-QTWFBFKQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114914
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114914
SCANS=1001
53.2742	8058.72998
55.0191	9232.129883
57.0345	13550.669922
58.029598	183129.703125
58.033298	44301.398438
60.612499	9511.669922
60.993401	9356.259766
66.035103	11405.450195
69.034599	12305.55957
71.014297	12087.639648
71.049896	362619.8125
71.054901	63644.261719
72.009697	16095.019531
73.029198	68579.65625
73.034401	12343.69043
82.065903	96237.140625
82.0718	15780.969727
83.049896	296979.5
83.056198	48063.660156
84.081596	29081.830078
85.065598	10740.209961
105.070801	26455.080078
110.098	10831.490234
121.066299	19480.460938
128.063507	16984.349609
128.107895	486229.8125
128.119797	42544.441406
130.087097	18622430.0
130.099197	1508081.0
130.104401	611332.1875
131.090393	60799.660156
143.086395	3115053.0
143.100204	230916.59375
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145.065094	10451.730469
146.073898	11230.709961
155.087006	12259.269531
161.097107	86205.5625
164.733902	9565.870117
169.103195	17192.730469
171.082504	13433.19043
172.097794	19227590.0
172.115997	1099196.0
172.123596	640448.625
173.100906	106956.703125
179.087204	13264.530273
183.081299	26424.189453
183.1185	10946.509766
185.098007	17354.730469
193.102005	43593.128906
197.097198	21474.949219
197.132996	27377.470703
199.077606	15444.040039
199.114594	15846.049805
201.128098	50529.878906
205.102402	46941.769531
206.111206	12937.919922
209.097198	33997.898438
213.128693	45804.050781
219.117706	49391.929688
221.133499	621338.375
221.159393	31901.429688
222.139206	15663.790039
227.107605	238213.0
237.129501	17055.490234
239.144196	732481.8125
239.172897	28191.25
239.186401	23827.269531
240.146606	25027.529297
255.140793	9835.169922
257.15509	57630.519531
257.183502	14062.740234
271.098206	43348.871094
283.133514	47302.75
301.145691	28652.650391
341.523712	10716.94043
345.134613	317373.90625
346.139893	13328.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114916
PEPMASS=345.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(+)-Gibberellic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16?,17+,18+,19-/m1/s1
INCHIAUX=IXORZMNAPKEEDV-QTWFBFKQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114916
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114916
SCANS=1002
55.0187	189597.09375
58.029701	261772.0
59.8349	150402.09375
67.845802	143125.203125
69.034698	159622.703125
71.050201	5535936.0
73.029503	955576.125
79.1922	154042.296875
83.050201	4354458.0
95.049599	161727.5
98.771301	155577.09375
105.0709	354286.0
119.086403	264033.3125
121.064796	162534.703125
128.108093	315955.6875
130.087402	11408290.0
131.824707	146518.203125
143.086594	38547912.0
144.089905	1214919.0
146.0737	211964.796875
161.097305	1106951.0
169.100601	182369.703125
171.082901	271771.1875
172.0979	14551540.0
173.097198	156802.796875
173.505096	472510.3125
183.081207	355921.09375
185.0961	284969.59375
193.085098	168167.90625
193.102295	924136.1875
197.134094	284214.90625
199.077103	287878.09375
199.113907	197106.40625
201.070694	219776.59375
201.128998	818858.5
201.289505	381081.40625
202.874207	461240.90625
205.102097	963001.875
206.108704	210025.796875
209.096802	525661.875
211.075607	189215.796875
213.128601	700013.875
219.117401	897908.625
221.133408	11224800.0
222.136093	647266.0
227.107605	4850061.0
228.111801	219379.09375
229.123001	160685.09375
237.128799	184776.40625
239.143906	14673270.0
240.147293	915630.0
255.138107	196755.40625
257.154602	1678384.0
271.098114	846493.625
272.100006	202681.296875
283.134491	1047733.0
301.144714	985246.8125
345.134186	10823960.0
346.137512	727191.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114918
PEPMASS=345.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(+)-Gibberellic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16?,17+,18+,19-/m1/s1
INCHIAUX=IXORZMNAPKEEDV-QTWFBFKQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114918
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114918
SCANS=1003
55.018799	95699.953125
57.034599	93977.617188
57.3279	9518.379883
58.029701	117025.296875
60.993	57415.230469
65.039902	10899.480469
65.080299	9050.019531
69.034599	69063.117188
71.050102	3115444.0
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73.029404	576715.6875
73.227097	8243.30957
79.055199	9183.209961
81.034103	8298.5
82.066101	66663.976562
83.050102	2340219.0
84.053497	49725.371094
84.081596	13645.450195
85.029198	11720.650391
93.035202	15111.950195
95.050003	59891.539062
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105.070999	173813.40625
106.042801	12647.629883
107.050201	50508.359375
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119.050499	11183.219727
119.086601	90672.25
121.065903	70653.21875
128.0634	55585.121094
128.108307	242869.59375
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130.087296	9373114.0
130.496902	28803.050781
131.090393	41606.339844
132.927795	9977.200195
133.065994	61426.25
133.101593	18243.419922
137.059296	12101.709961
142.078598	48755.878906
142.616196	53790.621094
143.086594	18261890.0
143.559296	57255.25
144.058304	31568.070312
144.089798	704956.3125
145.066101	49386.730469
145.102402	26442.080078
146.073593	96487.453125
147.0802	15109.040039
149.097305	43569.539062
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156.057495	20283.429688
157.066406	26857.480469
157.102203	25010.539062
158.073593	28622.619141
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169.066696	13198.019531
169.102295	71070.617188
170.073395	30074.5
171.081497	87944.101562
171.117294	27444.369141
171.477295	26848.400391
172.097794	10750720.0
172.721497	28402.75
173.098495	132071.703125
173.133194	15052.969727
176.995407	9088.410156
177.091705	16450.029297
179.086395	78954.273438
181.102203	41419.160156
183.081299	158295.703125
183.117905	61098.160156
184.053101	21365.230469
184.088394	24923.179688
185.097107	154504.59375
186.104004	24091.25
187.076294	24547.289062
187.112503	18811.509766
189.091599	20776.380859
191.739395	10828.740234
192.094299	32291.009766
193.102203	314821.3125
194.107101	14930.610352
195.080902	12535.339844
195.117493	19312.529297
197.097397	96967.867188
197.133698	190867.703125
198.068802	31839.490234
198.104706	15005.379883
199.076508	90723.78125
199.113205	73427.0625
201.0728	12049.669922
201.128693	457763.40625
201.290405	17300.320312
202.872604	15208.089844
205.102295	316581.6875
206.109604	131508.703125
209.097198	274468.59375
210.1017	17478.380859
211.076797	41677.78125
211.112396	23145.570312
212.084305	30314.169922
213.093307	18654.589844
213.128403	311077.59375
214.131393	16718.099609
215.105698	10175.719727
215.144104	57827.660156
217.101395	14124.400391
217.123703	24468.410156
219.117798	394417.6875
220.121994	35457.679688
220.230301	16754.080078
221.133408	4989410.0
222.042297	12891.400391
222.136993	321545.59375
223.112198	23415.099609
224.119797	19973.099609
225.091904	9655.410156
227.107605	1977724.0
228.111206	105396.5
237.128403	113463.703125
238.128494	26263.150391
239.143906	6317439.0
240.147293	399385.3125
243.065399	29686.619141
245.117798	16353.799805
253.124802	22048.830078
255.108002	16717.810547
255.139008	111603.398438
257.154785	387513.40625
258.157288	20019.050781
265.124115	30049.759766
271.097595	255945.796875
273.149811	32568.240234
283.133911	224734.203125
284.135986	11922.629883
301.144592	73014.023438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114921
PEPMASS=345.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(+)-Gibberellic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16?,17+,18+,19-/m1/s1
INCHIAUX=IXORZMNAPKEEDV-QTWFBFKQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114921
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114921
SCANS=1004
55.018799	102918.296875
57.034401	102401.796875
58.029701	157196.59375
60.993	51476.519531
61.575901	8656.570312
65.039703	9176.660156
69.0345	76051.523438
71.050102	3192388.0
72.053497	47033.160156
73.029404	602347.8125
79.055	9009.110352
81.0345	14183.75
82.066101	81352.117188
83.050102	2247176.0
84.053497	32781.339844
84.081703	29148.560547
93.034401	18442.970703
95.050102	65783.226562
97.066101	13604.30957
105.070999	169296.09375
107.050301	36747.980469
109.066498	19523.080078
110.097603	10668.040039
117.070999	10538.009766
119.0504	9954.339844
119.086601	89512.257812
121.065903	70657.28125
128.0634	53861.148438
128.1082	339226.40625
129.070999	17677.339844
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207.082993	11554.639648
209.097198	223893.703125
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211.112396	19934.140625
212.084106	31068.310547
213.092606	18597.060547
213.128403	299979.8125
215.144501	63595.53125
217.102997	11782.620117
217.123993	14304.740234
219.117798	335686.1875
220.122192	20760.470703
221.133408	4721003.0
222.136993	266286.6875
223.112503	19132.080078
224.119797	25143.140625
225.091904	15057.709961
227.107605	1873923.0
228.111298	97215.617188
237.128403	115648.898438
239.143906	5804953.0
240.147293	332121.8125
243.067001	30734.220703
253.123306	20949.689453
255.139297	104596.398438
257.154694	412988.3125
258.157501	24177.890625
265.123596	30613.929688
271.097687	219675.40625
272.104492	14770.360352
273.149597	18170.050781
283.133911	194993.0
284.138489	13159.259766
301.144409	76633.523438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114923
PEPMASS=345.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(+)-Gibberellic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16?,17+,18+,19-/m1/s1
INCHIAUX=IXORZMNAPKEEDV-QTWFBFKQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114923
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114923
SCANS=1005
55.0187	103360.398438
57.0345	93123.0625
58.029701	177792.90625
60.993	64728.710938
69.0345	93832.523438
71.050102	2996292.0
71.215302	12525.740234
72.053497	33090.550781
73.029404	576694.375
82.066002	97279.617188
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84.053497	28550.289062
84.081703	23581.949219
85.066101	12574.259766
91.055702	10447.089844
93.0345	13680.870117
95.050003	59774.101562
97.065697	12237.55957
105.070999	167271.40625
106.043503	10697.910156
107.050301	44168.738281
109.065903	22861.390625
114.237198	9145.719727
117.070396	11439.19043
119.086601	96840.132812
121.065903	73999.523438
128.0634	45998.351562
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161.097198	477695.5
162.100601	15697.820312
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170.073807	25742.060547
171.081497	72814.476562
171.117996	28461.0
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172.097794	15901370.0
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173.099106	134148.796875
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179.086395	83060.46875
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182.074097	14368.230469
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183.117599	45900.070312
184.052902	14666.219727
184.087799	25959.410156
185.097198	133399.296875
186.104706	21259.25
187.076508	19040.119141
189.092194	22480.730469
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193.102203	269433.09375
194.074402	17513.400391
197.097198	71891.359375
197.133499	160721.90625
198.068695	25540.199219
198.105606	15253.429688
199.076508	71211.273438
199.1129	64839.289062
201.128693	369389.59375
201.288406	9836.849609
202.871506	10467.230469
205.102203	299326.09375
206.109695	92115.890625
209.097107	223266.703125
211.076294	46683.511719
211.112396	24625.25
212.084595	15936.629883
213.093002	15735.429688
213.128403	248000.703125
214.132004	16406.619141
215.144302	46027.820312
219.117905	298651.1875
220.121094	19121.970703
220.229996	11219.830078
221.133408	4164320.0
222.136993	224883.5
223.112701	13022.5
227.107697	1683507.0
228.111298	79607.3125
235.111801	11982.099609
237.128494	106731.0
238.129196	15506.929688
239.143906	5039285.0
240.147293	255144.0
241.122803	18283.070312
243.064407	23192.990234
253.125793	10654.780273
255.108398	13967.019531
255.139008	78230.09375
257.154602	320051.09375
258.155914	15297.849609
265.123596	16287.360352
271.097595	189397.09375
273.149506	15255.5
283.133789	156193.203125
284.134094	12669.740234
301.144897	31981.330078
321.69751	10318.049805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114925
PEPMASS=345.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(+)-Gibberellic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16?,17+,18+,19-/m1/s1
INCHIAUX=IXORZMNAPKEEDV-QTWFBFKQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114925
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114925
SCANS=1006
55.0158	9479.759766
55.018799	87023.6875
57.034401	79452.75
58.029701	345451.90625
60.992901	46432.609375
69.0345	74058.273438
70.555099	8511.629883
71.014099	9906.450195
71.050102	2735788.0
72.053398	32768.890625
73.029404	517191.1875
79.055199	21934.480469
81.034698	15164.05957
82.066101	214643.59375
83.050102	2047731.0
84.053497	29685.820312
84.081703	51768.539062
85.066002	17612.380859
88.916496	9452.589844
88.924202	8998.990234
91.1129	9065.169922
93.034401	20397.279297
95.050003	66621.921875
96.597198	12034.089844
97.065697	12789.120117
99.081398	14637.780273
105.070999	152506.09375
107.050102	43124.71875
108.826401	11616.599609
109.066399	11343.530273
110.097504	14900.349609
113.0606	21531.630859
117.070503	13787.179688
119.086601	86326.398438
120.057297	17902.039062
121.066101	47302.28125
128.063599	46009.539062
128.1082	741215.875
128.941193	10513.030273
129.071304	14085.740234
130.087204	27608530.0
130.493805	12625.410156
131.090393	98462.320312
133.065704	54225.679688
141.071304	15251.200195
142.078506	54088.230469
143.086502	15450170.0
144.057999	22400.439453
144.089798	537102.6875
145.065598	38148.25
145.102402	25019.810547
146.073395	81254.226562
147.080505	11901.509766
149.097198	39570.300781
155.086807	70496.3125
157.066299	16711.619141
158.073807	22553.779297
159.081604	70152.320312
159.118607	15983.650391
161.097198	410993.3125
162.100204	12639.280273
167.086105	15115.219727
169.102295	48758.609375
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170.073395	19600.109375
171.081406	70611.539062
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172.097702	27251720.0
173.099792	168673.59375
179.086395	70299.921875
181.102005	38843.550781
183.081207	133687.796875
183.117798	47231.058594
184.052795	19383.099609
184.088806	28602.460938
185.097107	108554.898438
186.104797	14955.980469
187.077499	14217.639648
192.094101	23136.509766
193.102203	234593.59375
194.073593	14721.530273
197.097305	67662.632812
197.133499	122621.296875
197.654495	11413.629883
198.069397	22641.529297
198.104004	11778.400391
199.076508	68727.210938
199.112793	56087.949219
201.128693	315148.0
205.102203	249893.0
206.109802	83840.203125
209.097198	171689.59375
211.076096	42655.910156
211.112793	15355.860352
212.084305	18227.439453
213.128494	220602.703125
215.144699	35234.929688
217.122696	19768.640625
219.095795	17258.230469
219.117996	247581.703125
220.121307	14629.889648
221.133499	3531926.0
222.136993	188656.296875
223.112503	22882.75
224.120804	17546.900391
227.107605	1407707.0
228.111206	66375.382812
237.128296	79422.3125
239.143997	4368887.0
240.119293	13065.019531
240.1474	227907.90625
243.065399	21026.289062
245.116302	11700.410156
253.123398	11498.290039
255.138901	84916.5
257.154694	289479.09375
257.185699	15188.080078
258.158112	17484.970703
259.598694	12468.040039
265.124298	20405.900391
271.097504	229458.203125
273.151306	12383.879883
283.133789	274429.0
284.138092	21270.970703
301.107513	20423.189453
301.144592	276498.90625
302.146393	12287.889648
327.122986	45473.179688
331.164001	10906.019531
345.134399	3050039.0
346.138092	168578.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114928
PEPMASS=345.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(+)-Gibberellic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16?,17+,18+,19-/m1/s1
INCHIAUX=IXORZMNAPKEEDV-QTWFBFKQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114928
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114928
SCANS=1007
99.675598	93090.789062
100.718102	101715.5
138.416595	166116.90625
143.086502	7890482.0
144.089905	394441.3125
147.367798	145100.296875
159.081604	214305.296875
161.097198	1555002.0
172.097794	2164806.0
197.096695	214069.90625
201.071106	241508.296875
201.128693	1881701.0
213.128693	5016163.0
221.133606	4784601.0
222.137207	390646.90625
227.108002	3058375.0
237.129196	593411.625
239.144302	73726920.0
240.147507	4594202.0
253.125793	195379.796875
255.138702	158204.0
257.154999	10618900.0
258.158508	795192.625
260.894592	155408.0
271.0979	3631802.0
271.131805	150345.90625
272.101013	374680.5
276.030487	160289.796875
277.812012	157614.0
283.134491	11326560.0
284.137909	499994.40625
292.647797	158646.59375
301.145111	11654590.0
302.14859	794000.125
327.124512	4004234.0
327.168915	260851.0
328.128204	340380.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114931
PEPMASS=345.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(+)-Gibberellic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16?,17+,18+,19-/m1/s1
INCHIAUX=IXORZMNAPKEEDV-QTWFBFKQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114931
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114931
SCANS=1008
92.666901	89346.296875
98.350502	98203.710938
99.535599	101027.601562
130.087799	199228.09375
143.086502	8537472.0
144.089905	551509.0
161.086395	151817.59375
161.097198	1732423.0
172.0979	8742048.0
201.128799	1943452.0
201.288406	913027.625
201.307297	238597.796875
202.873993	969926.1875
213.128494	5271370.0
214.132004	205892.703125
215.145493	297330.8125
221.133606	5003309.0
222.137497	449542.0
227.107895	2806999.0
228.110306	254468.09375
237.128693	644111.5
238.127594	173706.0
239.144302	79982752.0
240.147507	5797318.0
255.139603	309613.09375
257.154999	10808020.0
258.158203	788795.625
271.068298	313542.40625
271.0979	3703198.0
272.102814	252974.90625
273.1492	220228.0
283.134613	12174410.0
284.138214	686531.8125
291.0961	198396.5
301.145203	13338290.0
302.148285	1139916.0
327.124786	4274646.0
328.129303	371402.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114933
PEPMASS=345.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(+)-Gibberellic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16?,17+,18+,19-/m1/s1
INCHIAUX=IXORZMNAPKEEDV-QTWFBFKQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114933
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114933
SCANS=1009
104.206802	109015.296875
130.087402	536980.5
143.086502	8855545.0
144.090103	429054.09375
150.585907	160300.59375
161.097397	1843563.0
164.9021	211180.5
171.1185	195629.796875
172.0979	21045570.0
173.099792	257351.296875
185.096695	271894.5
201.071106	413421.1875
201.128693	2233516.0
201.288498	531761.375
201.605896	185178.40625
202.873398	497620.09375
213.128693	5048095.0
214.130798	229187.09375
221.133698	4821623.0
222.137695	451018.3125
227.107895	3029308.0
237.128906	625107.625
239.144302	81372040.0
240.147507	5084078.0
255.141006	237162.203125
257.154999	12229800.0
258.158508	838340.875
271.0979	3470260.0
272.099609	253046.0
283.134705	12175800.0
284.137909	645941.3125
301.145203	13464830.0
302.148285	809947.875
327.08371	349487.09375
327.124786	4742249.0
328.126801	287200.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114935
PEPMASS=345.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(+)-Gibberellic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16?,17+,18+,19-/m1/s1
INCHIAUX=IXORZMNAPKEEDV-QTWFBFKQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114935
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114935
SCANS=1010
99.920303	5504.279785
100.351501	5217.640137
122.344704	6345.100098
130.087494	1726102.0
142.079193	9857.120117
143.0867	5205550.0
143.563293	8848.990234
144.089996	48923.46875
145.065598	33000.960938
146.024994	9615.05957
146.0737	32500.939453
155.087006	74765.140625
159.081802	73732.34375
161.097305	849738.375
161.2117	8424.969727
169.103394	16691.699219
171.081696	31816.050781
171.117798	52050.578125
172.0979	17289940.0
173.100006	160285.40625
183.081604	63218.320312
185.097107	128321.5
187.076096	26133.070312
196.759995	11994.849609
197.097595	76855.210938
197.133499	107878.101562
198.105606	21203.050781
199.112701	59114.929688
201.128799	869173.875
209.098007	11319.650391
211.112106	17296.910156
213.128494	1748583.0
215.143997	89936.0
221.133408	3335418.0
222.136795	50986.328125
223.114105	10640.860352
224.119995	16218.230469
225.091705	16096.459961
227.107605	1488208.0
228.113007	9873.110352
235.113495	14765.570312
237.128296	264691.6875
238.128799	13700.400391
239.143799	28608290.0
240.147095	980414.375
240.168594	24870.609375
241.123199	18709.890625
243.066193	21168.839844
245.116196	16064.200195
253.123505	60852.410156
255.103195	34731.960938
255.139099	206445.296875
257.154785	2703342.0
258.157013	32181.960938
265.123108	64027.320312
271.097687	1487905.0
273.149811	124320.898438
283.134003	2920227.0
284.137207	144177.703125
299.127106	12594.929688
301.144501	2634752.0
302.1474	23794.589844
327.081604	18226.740234
327.12381	275303.09375
345.134308	221593.90625
346.137695	176633.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114938
PEPMASS=143.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1723581 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C=C/CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=YHGNXQAFNHCBTK-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114938
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114938
SCANS=1011
55.055401	9650.509766
58.005798	7693.47998
66.794098	5982.120117
89.715202	7406.339844
98.939003	22684.269531
98.945503	9004.589844
99.0448	2513412.0
99.053001	286877.09375
99.056702	85403.523438
141.737595	6208.950195
143.035095	20776.0
173.520004	12458.110352
174.892899	6980.339844
202.101105	380.970001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114940
PEPMASS=143.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1723581 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C=C/CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=YHGNXQAFNHCBTK-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114940
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114940
SCANS=1012
64.000198	30549.490234
83.761299	28720.240234
99.0448	3216377.0
99.053001	373379.1875
99.056702	93076.289062
103.507698	27212.589844
113.341003	24778.919922
151.535995	27005.669922
153.979996	25706.029297
169.373306	29355.660156
173.5186	80592.90625
178.405807	27545.619141
202.100998	387.399994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114942
PEPMASS=143.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1723581 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C=C/CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=YHGNXQAFNHCBTK-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114942
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114942
SCANS=1013
58.602798	42940.199219
99.044899	2758585.0
99.053001	332922.5
105.110802	41365.460938
140.322403	37758.320312
165.187897	44113.519531
202.101196	421.420013
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114944
PEPMASS=143.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1723581 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C=C/CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=YHGNXQAFNHCBTK-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114944
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114944
SCANS=1014
82.883598	35817.949219
99.0448	1892351.0
99.053001	222666.203125
100.392998	40668.070312
124.570396	39482.890625
173.497604	70796.679688
202.101105	461.070007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114946
PEPMASS=143.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1723581 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C=C/CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=YHGNXQAFNHCBTK-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114946
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114946
SCANS=1015
50.442799	27836.679688
51.551899	24452.550781
53.510502	26797.080078
58.338402	27939.140625
59.324001	23979.609375
60.0802	28814.390625
60.513901	22710.349609
76.481003	26952.359375
80.920799	23861.019531
94.281197	26690.740234
98.939201	46893.960938
99.044899	1027951.0
99.052902	120094.0
99.4338	27784.880859
99.946297	24016.060547
111.848503	26379.140625
118.178596	27069.529297
185.616394	25086.380859
201.749893	31444.660156
202.101105	412.01001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114949
PEPMASS=143.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1723581 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C=C/CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=YHGNXQAFNHCBTK-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114949
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114949
SCANS=1016
52.041199	32965.039062
66.252502	29653.619141
75.373497	32088.279297
99.044899	7003509.0
101.517502	33687.621094
102.592499	32066.259766
116.8451	39670.679688
130.901794	36509.550781
134.197403	30128.439453
201.071594	50227.648438
201.290604	75123.34375
202.871201	95979.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114951
PEPMASS=143.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1723581 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C=C/CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=YHGNXQAFNHCBTK-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114951
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114951
SCANS=1017
51.656101	60730.179688
95.460403	67134.171875
99.044701	6522107.0
105.831001	67946.65625
195.028397	80003.710938
201.070694	131425.40625
201.286407	79047.703125
202.876602	61641.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114953
PEPMASS=143.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1723581 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C=C/CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=YHGNXQAFNHCBTK-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114953
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114953
SCANS=1018
51.648998	53296.320312
53.496601	49081.441406
58.209999	61196.128906
99.044899	4677083.0
166.812302	59651.171875
201.070206	134245.796875
201.287704	204578.90625
202.873993	188887.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114955
PEPMASS=143.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1723581 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C=C/CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=YHGNXQAFNHCBTK-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114955
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114955
SCANS=1019
58.327499	41894.960938
62.3564	44536.46875
87.971603	52582.039062
89.005898	42185.878906
89.161797	44949.460938
99.044701	3108614.0
99.352699	59233.289062
201.070206	78644.132812
201.289703	157556.09375
202.872101	174321.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114957
PEPMASS=143.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1723581 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C=C/CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=YHGNXQAFNHCBTK-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114957
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114957
SCANS=1020
51.7729	8230.860352
63.799099	8131.240234
64.135399	8137.169922
77.331001	8815.910156
87.521599	8914.879883
98.254898	8863.179688
99.044701	1043901.0
113.729797	8087.700195
117.417	7807.100098
124.139397	8018.939941
163.611404	8741.919922
177.325195	8351.519531
201.071304	11553.660156
201.288498	14960.620117
202.874496	18300.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114959
PEPMASS=135.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=o-Toluic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)O
INCHI=InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
INCHIAUX=ZWLPBLYKEWSWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114959
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114959
SCANS=1021
58.2509	5774.379883
60.271099	5461.589844
60.947701	5640.600098
61.180801	5444.910156
70.140602	6586.259766
84.060699	5868.850098
89.024101	23293.650391
91.055	1157918.0
91.062202	148232.09375
91.065498	41458.820312
130.5186	5795.189941
134.894806	25523.470703
135.044998	558740.875
135.057693	42397.300781
173.518097	11701.25
202.101395	424.200012
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114962
PEPMASS=135.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=o-Toluic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)O
INCHI=InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
INCHIAUX=ZWLPBLYKEWSWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114962
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114962
SCANS=1022
89.0242	30493.589844
91.055099	1112583.0
91.062202	144450.796875
91.065598	42257.648438
99.926102	13888.360352
134.894608	24885.460938
134.905197	6848.069824
135.044998	538020.875
135.057693	42771.300781
135.063507	19040.880859
188.830994	6756.509766
202.101196	371.380005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114964
PEPMASS=135.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=o-Toluic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)O
INCHI=InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
INCHIAUX=ZWLPBLYKEWSWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114964
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114964
SCANS=1023
85.348	6113.259766
89.024101	24312.230469
91.055	1099160.0
91.062202	139853.296875
91.065498	42097.160156
99.926003	9819.290039
127.858398	5387.069824
134.894608	21705.849609
135.044998	516386.90625
135.057602	39129.300781
135.063293	19426.160156
202.101303	403.230011
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114967
PEPMASS=135.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=o-Toluic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)O
INCHI=InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
INCHIAUX=ZWLPBLYKEWSWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114967
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114967
SCANS=1024
50.409	5305.200195
53.009201	5326.799805
58.910999	5857.430176
67.908501	6139.029785
70.548401	5311.72998
83.892601	5997.830078
89.024101	22407.339844
91.055099	963924.625
91.062202	123261.101562
91.065598	38230.121094
120.189598	4616.299805
134.895203	10910.55957
135.044998	467686.1875
135.057693	34174.75
135.0634	15882.160156
149.229401	5493.419922
202.101196	396.959991
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114969
PEPMASS=135.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=o-Toluic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)O
INCHI=InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
INCHIAUX=ZWLPBLYKEWSWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114969
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114969
SCANS=1025
57.508598	4044.75
64.613998	6175.5
76.709602	5214.560059
88.923401	5348.700195
89.024101	27697.650391
91.055	861262.875
91.062202	115996.296875
91.065598	28465.560547
91.134201	4250.060059
103.640999	4924.720215
134.895401	10087.650391
135.044998	397776.5
135.057693	32341.320312
152.574997	4795.22998
202.101105	353.670013
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114971
PEPMASS=135.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=o-Toluic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)O
INCHI=InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
INCHIAUX=ZWLPBLYKEWSWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114971
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114971
SCANS=1026
61.723301	4903.0
71.817902	4290.370117
74.203102	4261.959961
86.263397	3928.649902
91.047997	56168.230469
91.055099	1629277.0
91.062202	213627.90625
91.065598	63512.28125
114.318398	4648.299805
117.353203	4611.700195
135.045105	17985.380859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114974
PEPMASS=135.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=o-Toluic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)O
INCHI=InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
INCHIAUX=ZWLPBLYKEWSWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114974
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114974
SCANS=1027
65.434097	6761.180176
70.423302	6916.52002
71.1306	6522.609863
84.790604	6815.02002
91.055	1185968.0
91.062202	150934.296875
91.065498	39836.800781
135.0457	10925.620117
202.100906	427.899994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114976
PEPMASS=135.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=o-Toluic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)O
INCHI=InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
INCHIAUX=ZWLPBLYKEWSWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114976
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114976
SCANS=1028
91.055	1032779.0
91.062202	129305.0
91.065498	39969.898438
93.700699	6545.609863
137.534805	6072.620117
163.863205	5383.649902
173.498596	15069.389648
187.377304	5717.299805
202.101395	546.840027
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114979
PEPMASS=135.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=o-Toluic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)O
INCHI=InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
INCHIAUX=ZWLPBLYKEWSWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114979
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114979
SCANS=1029
69.550903	3813.350098
85.428497	3898.97998
90.067802	3678.939941
91.055	754436.875
91.062202	98090.21875
91.065598	27231.880859
96.412498	4147.629883
129.474792	4178.529785
135.0457	7876.879883
163.480698	3765.379883
173.498795	9021.099609
189.296494	5933.830078
202.101395	532.169983
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114982
PEPMASS=135.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=o-Toluic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)O
INCHI=InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
INCHIAUX=ZWLPBLYKEWSWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114982
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114982
SCANS=1030
64.848198	3708.320068
66.505997	3454.72998
69.709602	3282.530029
91.047897	20093.410156
91.055	640739.3125
91.062202	79618.90625
91.065498	25837.980469
96.707397	3276.76001
117.6026	3524.909912
135.046204	5080.899902
136.608002	3766.97998
202.101303	540.73999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114984
PEPMASS=135.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=o-Toluic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)O
INCHI=InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
INCHIAUX=ZWLPBLYKEWSWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114984
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114984
SCANS=1031
59.4576	264682.3125
91.055	101882896.0
91.294701	254091.796875
134.895294	418978.09375
135.044998	26018140.0
148.026794	257882.796875
189.487198	235454.5
201.071503	308333.3125
201.290207	950631.875
202.871307	1017319.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114987
PEPMASS=135.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=o-Toluic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)O
INCHI=InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
INCHIAUX=ZWLPBLYKEWSWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114987
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114987
SCANS=1032
52.212299	222421.5
58.0098	234579.796875
91.055099	95231136.0
134.894897	438316.8125
135.045197	24323730.0
145.768295	254966.796875
201.070297	371672.1875
202.871399	293355.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114989
PEPMASS=135.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=o-Toluic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)O
INCHI=InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
INCHIAUX=ZWLPBLYKEWSWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114989
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114989
SCANS=1033
91.055	104624496.0
134.895004	343532.3125
135.044907	28476690.0
201.289795	663549.625
202.872696	585283.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114992
PEPMASS=135.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=o-Toluic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)O
INCHI=InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
INCHIAUX=ZWLPBLYKEWSWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114992
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114992
SCANS=1034
64.0103	279359.1875
64.884201	261347.09375
91.055	89706360.0
134.895798	361898.8125
135.044907	22490310.0
173.502197	524569.375
201.071899	416663.59375
201.288803	1039471.0
202.873596	1013418.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114994
PEPMASS=135.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=o-Toluic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)O
INCHI=InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
INCHIAUX=ZWLPBLYKEWSWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114994
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114994
SCANS=1035
55.522999	278716.8125
64.192703	271057.40625
76.558998	280387.6875
80.870598	332903.5
91.055	96315504.0
110.214401	313646.90625
134.894608	503196.8125
135.044998	25335300.0
146.7565	271944.6875
156.836197	267266.3125
186.205399	337206.40625
201.071594	388858.6875
201.287994	1112801.0
202.874298	952874.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114997
PEPMASS=135.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=o-Toluic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)O
INCHI=InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
INCHIAUX=ZWLPBLYKEWSWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114997
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114997
SCANS=1036
50.602001	3733.100098
61.029099	4306.069824
65.170998	3600.879883
82.945999	7119.180176
90.816399	5544.410156
91.055	5891122.0
91.294601	7420.600098
124.663696	3978.560059
135.044907	23757.320312
136.048492	7313.540039
201.289597	8651.730469
202.871506	6883.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006114999
PEPMASS=135.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=o-Toluic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)O
INCHI=InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
INCHIAUX=ZWLPBLYKEWSWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006114999
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006114999
SCANS=1037
61.028801	28946.279297
67.115501	29716.099609
90.816399	59744.949219
91.054901	33043490.0
91.2948	54490.351562
91.930603	29484.259766
103.764397	26278.390625
135.045303	103832.601562
138.257095	27832.800781
201.070801	41542.738281
201.289795	93645.40625
202.872803	78863.882812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115001
PEPMASS=150.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115001
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115001
SCANS=1038
65.998299	32228.880859
66.009499	259790.0
66.014	49915.410156
78.009499	13150.089844
82.041298	8787.839844
90.009499	14744.69043
90.014999	5073.25
93.947304	4384.810059
103.931602	6025.299805
106.4589	3757.76001
107.036102	54598.699219
107.044899	4408.990234
108.020103	57081.011719
108.028999	4657.120117
123.427498	3280.629883
126.030701	116224.796875
126.042297	9321.990234
133.015396	671939.125
133.028	48566.921875
133.033295	22178.0
150.041901	372166.8125
150.056702	27058.699219
150.063293	11806.900391
151.026001	15496.769531
173.518997	7265.350098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115004
PEPMASS=150.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115004
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115004
SCANS=1039
52.8843	3492.530029
53.0882	3384.219971
54.215599	3211.25
65.998299	31758.720703
66.009499	280996.5
66.014	58413.359375
66.016296	11468.980469
69.776604	3250.219971
74.956596	3607.800049
78.009499	16245.0
79.631599	3430.629883
82.040901	12746.589844
89.861702	4142.649902
90.009499	13645.040039
91.931602	3596.899902
103.931396	7897.189941
106.005203	4609.930176
107.036201	59698.929688
107.0448	7332.819824
108.020103	51362.171875
108.0289	5012.029785
121.922997	3744.929932
126.030701	122354.296875
126.042297	12149.830078
132.032806	4281.75
133.015396	678260.375
133.028	53072.171875
133.033401	21912.759766
150.041901	375675.3125
150.056793	29594.119141
151.026001	10346.5
158.033905	3625.969971
202.101593	461.890015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115006
PEPMASS=150.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115006
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115006
SCANS=1040
65.998199	26203.810547
66.009499	232082.40625
66.014	44267.839844
67.6614	3408.25
78.009598	13046.219727
82.0411	7610.509766
90.009399	19176.210938
107.036201	45322.199219
108.020103	53446.148438
126.030701	113193.0
126.042297	8674.740234
133.015396	579247.875
133.028	44669.230469
133.033203	18498.130859
150.041901	347722.0
150.056595	24771.560547
150.063202	11283.709961
151.025696	13863.410156
173.518295	7584.930176
202.101303	343.130005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115008
PEPMASS=150.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115008
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115008
SCANS=1041
65.998199	19013.119141
66.009499	184815.203125
66.014	37244.351562
68.573799	3578.340088
70.708504	3653.320068
77.415001	3407.330078
78.009804	9547.700195
82.041199	6046.02002
87.484596	3922.889893
90.009903	9232.160156
90.015404	3687.330078
91.931801	4545.049805
103.931099	10068.019531
103.938599	4663.080078
107.036102	39542.859375
108.020103	40365.660156
126.030701	89074.320312
126.042	7496.009766
133.015396	463944.90625
133.028	35890.148438
133.033203	13481.540039
150.041901	241704.0
150.056793	16829.849609
151.026093	13349.549805
202.101395	330.339996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115011
PEPMASS=150.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115011
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115011
SCANS=1042
51.648899	3299.139893
65.998299	12744.410156
66.009499	120152.796875
66.014	23549.050781
69.916901	3287.969971
75.110199	3156.97998
78.009804	6209.959961
82.041	5490.049805
90.009697	7862.97998
90.995399	4291.069824
103.931702	7163.799805
107.036102	23311.449219
108.020103	24712.300781
108.0289	5888.419922
126.030701	55171.261719
133.015396	307033.3125
133.028	22341.089844
134.834	3710.280029
150.041901	166651.59375
150.056503	12757.69043
151.026398	6113.25
202.101303	327.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115013
PEPMASS=150.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115013
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115013
SCANS=1043
66.0103	5727.390137
82.041199	3854.800049
86.3209	3721.610107
91.931503	4447.77002
93.947197	3513.459961
103.386597	3693.5
103.9319	5821.549805
107.036102	70314.71875
107.044899	6361.370117
108.020103	12790.959961
118.131401	3546.77002
126.030502	10050.0
133.015396	997826.125
133.028	75328.507812
133.033295	30505.029297
151.026093	10921.360352
202.101303	520.349976
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115016
PEPMASS=150.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115016
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115016
SCANS=1044
54.642799	3910.850098
64.989601	3593.149902
66.0103	7773.560059
68.563202	3625.939941
75.113503	3827.610107
82.873802	3700.649902
84.774498	3249.139893
91.931099	5389.299805
102.9842	3983.52002
103.9319	5552.569824
107.036102	66208.007812
107.044899	5401.720215
108.019997	12357.519531
119.926003	4292.279785
126.031197	9681.400391
133.015396	1042236.0
133.028	81567.289062
133.033295	33571.140625
150.042892	4416.620117
151.026901	8607.480469
160.311905	4031.879883
202.101196	477.679993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115019
PEPMASS=150.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115019
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115019
SCANS=1045
66.010201	6557.919922
103.931297	7614.390137
107.036102	69487.34375
108.020599	10949.25
119.926399	5083.799805
126.031097	10639.620117
133.015396	1013852.0
133.027893	79296.992188
133.033295	33665.628906
150.042297	6035.939941
151.026703	9668.099609
202.101196	561.039978
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115021
PEPMASS=150.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115021
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115021
SCANS=1046
50.661999	3192.800049
61.325298	3561.219971
91.931099	4777.390137
103.931602	5106.700195
107.036102	52340.371094
107.044899	4887.77002
108.020401	7022.990234
119.926399	3816.959961
126.031502	7085.319824
133.015396	824940.3125
133.028	66654.953125
133.033401	26103.300781
134.388397	3808.969971
150.042496	6105.859863
151.027405	7016.930176
173.498199	8545.570312
202.101395	356.350006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115023
PEPMASS=150.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115023
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115023
SCANS=1047
67.040802	3281.47998
68.657997	3597.580078
91.932297	3654.72998
99.132004	4006.290039
103.931801	5050.490234
107.036102	38427.699219
108.020401	8121.22998
108.027802	3522.030029
116.1539	3320.169922
116.833702	3477.120117
126.031601	4379.669922
133.015396	649294.625
133.028	50398.25
133.033295	20313.890625
150.042694	5103.180176
160.679398	3591.469971
202.101105	425.130005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115025
PEPMASS=150.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115025
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115025
SCANS=1048
50.104	3558.280029
51.356098	3461.75
60.381901	3129.110107
65.998398	81774.273438
66.009598	821214.625
67.456299	3473.090088
77.942802	3754.689941
78.009598	80337.882812
79.030197	3564.639893
80.025101	3649.929932
82.040802	22908.380859
88.654701	3955.27002
90.009598	35940.25
105.020401	17551.609375
106.0047	11300.389648
107.036201	137115.203125
108.020302	160799.296875
126.030899	227600.59375
132.031601	6644.410156
133.015594	1529740.0
139.318604	3473.540039
150.042099	658823.125
151.026093	29494.199219
171.454697	3474.97998
179.564697	3825.76001
201.071396	5857.919922
201.287399	17195.109375
202.874405	13471.040039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115028
PEPMASS=150.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115028
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115028
SCANS=1049
62.963501	3683.02002
65.998398	86296.382812
66.009598	814110.3125
71.024902	5332.169922
73.720901	3452.679932
73.806503	3511.51001
78.009499	93467.6875
80.025299	4714.129883
81.009499	4460.930176
82.040802	24149.460938
90.009499	46987.511719
105.0205	15449.259766
105.954697	4013.149902
106.0047	10024.240234
107.028999	6569.620117
107.036301	131570.09375
108.020302	168498.703125
126.030899	247834.0
132.031906	7990.72998
133.015503	1686000.0
133.440994	4281.930176
140.724701	4198.169922
150.042099	718728.8125
151.025894	30352.689453
201.071106	5716.870117
201.287292	13884.120117
202.875	14022.389648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115030
PEPMASS=150.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115030
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115030
SCANS=1050
59.137699	3648.02002
65.998497	71547.976562
66.009697	726104.0
67.882103	4277.819824
71.025002	4538.419922
77.151299	3770.330078
78.009697	74291.15625
80.025299	5489.129883
82.041	29470.359375
90.009697	38403.179688
105.020897	11194.530273
106.004799	8052.029785
107.0364	125147.898438
108.020401	163897.5
122.748199	4024.280029
126.030998	220855.703125
132.031799	6493.689941
133.015594	1473075.0
150.042099	653561.125
151.026001	20170.359375
156.749695	3921.610107
191.537292	4553.149902
191.862396	4007.0
201.071106	5068.310059
201.290802	7253.120117
202.870895	7125.680176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115033
PEPMASS=150.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115033
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115033
SCANS=1051
62.2197	4073.429932
65.998299	52426.539062
66.009598	538083.625
66.0159	15497.290039
78.009598	55412.800781
82.040802	20764.769531
90.009598	30998.800781
94.006798	3533.929932
105.0205	10609.929688
106.004997	7010.939941
107.029099	4028.409912
107.036301	82185.546875
108.020302	115333.703125
126.030899	156335.40625
132.030899	4436.870117
133.015503	1079440.0
150.042099	470555.59375
150.055298	6486.290039
151.026001	17580.279297
201.070999	6856.339844
201.290207	5783.310059
202.872696	5971.720215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115034
PEPMASS=150.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115034
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115034
SCANS=1052
51.385502	3444.040039
54.006901	3574.879883
60.984699	4105.810059
62.223598	3535.419922
65.998299	35713.390625
66.009598	385121.0
72.579803	3675.719971
78.009598	46029.320312
82.040802	11873.69043
90.009598	21561.960938
105.020699	6931.600098
105.954498	6803.589844
106.0047	4768.589844
107.036201	70411.453125
108.020302	65936.328125
112.877701	3314.639893
126.0308	108185.601562
133.015503	744160.3125
150.042099	324398.0
151.026093	12606.209961
163.763901	4645.5
188.528305	4831.589844
201.071793	8175.359863
201.287399	15165.759766
202.874802	14778.469727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115035
PEPMASS=150.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115035
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115035
SCANS=1053
105.954597	13653.69043
107.036102	51284.898438
108.020401	12891.05957
126.031097	3993.790039
128.736603	3969.199951
133.015503	872251.625
151.026596	4451.899902
157.689499	3999.939941
178.834106	4010.139893
201.070694	9223.219727
201.289902	9465.160156
202.872498	7934.970215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115036
PEPMASS=150.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115036
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115036
SCANS=1054
56.733299	3758.580078
105.954697	11314.44043
106.0047	5858.709961
107.036102	58046.03125
108.019997	12231.719727
118.199699	3799.72998
126.031403	5681.069824
133.015396	885647.375
137.675995	3668.26001
151.024597	3983.060059
201.070908	10419.030273
201.291595	6508.100098
202.870407	8365.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115037
PEPMASS=150.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115037
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115037
SCANS=1055
50.405899	3693.570068
66.009903	4695.970215
84.084099	3742.23999
98.868698	3622.75
105.954803	12940.530273
106.004501	4401.470215
107.036301	49589.878906
108.0205	8773.030273
126.031303	8036.100098
133.015594	856407.125
151.024994	5047.709961
157.714905	3818.429932
198.621094	3985.129883
201.070694	7338.629883
201.290405	8379.769531
202.871704	8463.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115038
PEPMASS=150.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115038
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115038
SCANS=1056
104.832001	3851.51001
105.954498	10994.589844
106.004799	5073.180176
107.036201	51765.300781
108.020302	11008.070312
126.0298	4189.359863
133.015503	850668.0
151.026199	4197.049805
201.071198	11593.55957
201.289597	15559.990234
202.872498	14648.360352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115041
PEPMASS=150.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(=O)[nH]c(nc2n1)N
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115041
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115041
SCANS=1057
51.3288	3071.320068
66.009903	3291.070068
68.444298	3200.870117
70.356003	4329.279785
80.517197	3389.810059
105.954597	10963.650391
107.036102	57713.859375
108.020302	11969.629883
133.015396	868294.3125
201.292999	10445.780273
202.870697	7800.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115043
PEPMASS=155.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orotic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]c(=O)[nH]c1=O)C(=O)O
INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115043
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115043
SCANS=1058
50.003601	43245.96875
60.650002	16863.509766
65.014297	102996.398438
65.998199	145256.40625
67.0299	934064.375
67.0345	179608.40625
68.013901	639545.8125
68.018501	116081.898438
101.982697	20749.660156
111.019798	36767368.0
111.029404	3537287.0
111.033798	1283832.0
155.009705	450620.5
173.498398	67526.117188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115046
PEPMASS=155.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orotic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]c(=O)[nH]c1=O)C(=O)O
INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115046
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115046
SCANS=1059
50.003399	87394.5
59.427601	84945.703125
59.612202	97504.257812
63.063499	96453.460938
65.014702	190665.0
65.998398	233154.40625
66.001801	105901.203125
67.0299	1420365.0
67.034302	282332.3125
68.013901	983699.8125
68.018402	227132.90625
73.060699	102292.898438
78.309303	97721.960938
87.789497	87652.71875
88.171501	89750.742188
90.820297	80341.3125
111.019798	66158040.0
111.029404	6344410.0
111.033798	2329743.0
155.009705	740364.5
202.101395	352.799988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115048
PEPMASS=155.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orotic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]c(=O)[nH]c1=O)C(=O)O
INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115048
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115048
SCANS=1060
65.014603	146155.5
65.998497	176187.296875
67.0299	1233373.0
67.034302	223912.5
68.014	713996.8125
68.018402	270292.1875
74.339798	107805.203125
111.019798	61869600.0
111.029404	5981900.0
111.033798	2136489.0
155.009796	658556.5
202.101303	421.559998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115050
PEPMASS=155.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orotic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]c(=O)[nH]c1=O)C(=O)O
INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115050
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115050
SCANS=1061
54.009201	77626.132812
54.955601	74649.867188
58.617699	88937.976562
63.130501	74463.328125
65.014603	128914.601562
65.998703	136423.0
67.0299	739924.6875
67.034302	137028.203125
68.013901	586763.375
68.018402	185672.796875
102.7612	85214.742188
108.343002	85882.0625
111.019798	38475140.0
111.029503	3752156.0
111.033798	1288482.0
113.838402	79829.0
130.981094	80209.171875
155.009705	549507.5
202.101196	387.649994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115052
PEPMASS=155.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orotic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]c(=O)[nH]c1=O)C(=O)O
INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115052
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115052
SCANS=1062
50.0037	52333.789062
65.014297	41632.488281
67.0299	434224.1875
67.034401	70273.476562
68.013901	299062.3125
68.018402	59136.25
72.050301	54713.289062
77.372498	42023.308594
86.762703	40086.289062
99.531998	50546.691406
111.019798	20968300.0
111.029404	2037324.0
111.033798	756573.875
155.009399	190029.203125
173.520004	95733.953125
202.101303	422.790009
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115054
PEPMASS=155.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orotic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]c(=O)[nH]c1=O)C(=O)O
INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115054
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115054
SCANS=1063
56.141998	11233.169922
62.142502	10477.610352
66.394501	10142.730469
111.019699	15056700.0
111.029404	1518101.0
111.033798	490874.40625
160.808197	12575.44043
195.435806	10738.040039
207.656906	12645.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115055
PEPMASS=155.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orotic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]c(=O)[nH]c1=O)C(=O)O
INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115055
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115055
SCANS=1064
57.599899	17257.320312
72.960197	17996.150391
87.907898	16654.320312
111.019699	23227910.0
111.029404	2222217.0
111.033798	775999.3125
112.135902	15721.480469
120.323799	17665.890625
150.350403	19019.330078
158.016495	16170.120117
175.879395	18930.169922
183.721405	18273.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115056
PEPMASS=155.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orotic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]c(=O)[nH]c1=O)C(=O)O
INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115056
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115056
SCANS=1065
68.2146	24043.710938
111.019699	19685210.0
111.029404	2104469.0
111.033798	693176.875
137.256607	26626.039062
202.101395	373.720001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115058
PEPMASS=155.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orotic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]c(=O)[nH]c1=O)C(=O)O
INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115058
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115058
SCANS=1066
58.029499	17663.800781
97.334297	19545.320312
100.2117	19729.740234
110.9841	63914.128906
111.019798	5790979.0
111.029503	554515.875
111.033798	197348.703125
115.046997	19573.660156
140.093994	18528.359375
147.247604	16854.099609
202.101105	712.320007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115060
PEPMASS=155.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orotic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]c(=O)[nH]c1=O)C(=O)O
INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115060
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115060
SCANS=1067
78.473503	4816.660156
84.3489	4722.879883
90.752701	5158.189941
103.985397	4519.310059
110.9842	74873.0625
111.019798	1425887.0
111.029404	137381.296875
111.033798	48273.859375
173.502106	6747.649902
201.523407	5213.410156
202.101501	387.179993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115063
PEPMASS=155.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orotic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]c(=O)[nH]c1=O)C(=O)O
INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115063
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115063
SCANS=1068
50.0033	85237.539062
59.0135	3225473.0
65.014297	139077.0
65.998199	200096.703125
67.0298	1379519.0
68.013802	900184.6875
73.382401	82838.773438
76.969902	99769.382812
108.036499	74018.617188
110.697899	71015.5625
111.019699	54226100.0
111.343102	81355.773438
118.362602	72964.59375
121.873901	73686.570312
140.479797	80697.890625
155.009598	396319.40625
201.071701	121037.398438
201.289001	216716.0
202.873306	255283.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115066
PEPMASS=155.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orotic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]c(=O)[nH]c1=O)C(=O)O
INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115066
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115066
SCANS=1069
59.0135	3069350.0
65.014198	149281.796875
65.998199	241187.796875
67.0298	1324814.0
68.013802	874624.3125
71.601303	73447.570312
76.969803	83534.617188
91.346901	65381.539062
92.723503	77513.921875
97.7183	74581.476562
111.019699	54386700.0
155.009705	386910.09375
177.393494	76361.640625
201.290405	120758.703125
202.871094	128985.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115068
PEPMASS=155.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orotic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]c(=O)[nH]c1=O)C(=O)O
INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115068
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115068
SCANS=1070
59.0135	3797417.0
59.7136	65542.710938
61.4431	51926.441406
65.014198	124155.0
65.9981	214793.0
67.0298	1106614.0
68.013802	856049.875
73.6427	61905.558594
76.969803	107849.398438
110.698097	73603.117188
111.019699	46735912.0
114.978203	73554.023438
141.590103	72705.109375
155.009705	378269.40625
190.871902	64529.601562
201.070801	90221.320312
201.289093	128190.796875
202.873596	151574.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115070
PEPMASS=155.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orotic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]c(=O)[nH]c1=O)C(=O)O
INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115070
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115070
SCANS=1071
59.0135	4057598.0
65.014099	85155.679688
65.998398	117489.5
67.026497	56958.359375
67.0298	1046127.0
68.013802	653217.375
76.969902	107424.5
108.3396	49741.089844
110.698502	92045.640625
111.019699	43373512.0
111.343102	53665.050781
155.009705	343105.90625
192.729095	59343.441406
201.289093	113650.296875
202.872803	123159.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115072
PEPMASS=155.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orotic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]c(=O)[nH]c1=O)C(=O)O
INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115072
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115072
SCANS=1072
59.013699	4000911.0
65.014397	125964.398438
65.998398	111591.203125
67.029999	987289.625
68.014	662535.0
70.712898	67647.960938
76.970001	97831.90625
92.939499	59938.238281
94.980301	56440.550781
110.697998	108320.5
111.019897	46086568.0
111.343002	102098.101562
139.344696	53102.320312
155.009705	410185.8125
161.802307	65282.480469
196.310303	57603.300781
201.071594	64762.820312
201.288803	222255.796875
202.873199	224981.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115075
PEPMASS=155.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orotic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]c(=O)[nH]c1=O)C(=O)O
INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115075
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115075
SCANS=1073
59.013699	611497.375
61.171902	6716.290039
63.721298	7236.319824
110.698898	16387.830078
111.019897	12508120.0
111.342003	19412.25
136.990997	57102.730469
137.686493	6857.97998
163.253006	7380.899902
201.291397	17636.359375
202.871506	16640.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115077
PEPMASS=160.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methylglutamate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115077
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115077
SCANS=1074
55.512798	21298.039062
59.013599	95779.78125
71.013603	59687.640625
74.9963	16925.470703
84.215202	20132.039062
85.029099	134646.90625
85.0355	38909.601562
88.0401	68977.359375
93.401001	16819.880859
96.045998	28202.429688
98.060799	192202.0
99.149597	20216.699219
100.040604	38515.519531
101.024002	90687.75
114.055901	199210.796875
116.071503	9379444.0
116.081802	874390.625
116.086197	307806.09375
116.928398	20005.179688
118.600098	16372.75
129.019699	33206.808594
133.088196	16158.240234
142.050797	12844250.0
142.064606	907937.5
142.070404	454259.40625
160.061401	3854785.0
160.077896	236258.5
160.084595	123446.601562
175.168701	17914.550781
185.079102	21803.349609
187.404205	18796.630859
202.101303	358.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115079
PEPMASS=160.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methylglutamate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115079
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115079
SCANS=1075
59.013699	146323.5
63.728199	59081.5
85.029198	222649.0
98.060699	314940.1875
100.155403	67303.320312
101.024597	88249.992188
109.7696	66037.828125
114.056	250531.90625
116.071503	14363100.0
116.081802	1302705.0
116.086197	495891.8125
142.050797	19329150.0
142.064606	1337103.0
142.070297	680338.1875
160.061401	6034252.0
160.077805	352939.5
160.084595	224072.40625
196.026901	55179.671875
202.101501	354.890015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115082
PEPMASS=160.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methylglutamate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115082
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115082
SCANS=1076
56.280602	93996.523438
59.013901	103148.703125
71.601601	89120.320312
75.9729	86286.648438
85.029503	158098.59375
90.824303	107561.398438
98.061302	195417.59375
108.402496	87094.523438
114.056198	142081.59375
116.071602	10283190.0
116.081802	1018043.0
118.1362	107787.398438
142.050797	13858020.0
142.064606	1044013.0
142.070496	426149.6875
160.061401	4207253.0
160.077698	273380.40625
202.100998	491.660004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115084
PEPMASS=160.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methylglutamate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115084
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115084
SCANS=1077
50.699402	81180.601562
56.269501	81554.382812
59.845001	115890.601562
65.019798	85208.25
71.014	77618.71875
75.876801	78126.523438
76.155296	91992.726562
84.227699	91605.71875
85.029503	152089.796875
95.272102	78229.851562
98.061501	134783.40625
111.735001	82697.296875
113.854401	76559.976562
116.071503	7751853.0
116.081703	700813.625
116.0867	218899.796875
142.050797	10409290.0
142.064606	713107.1875
142.070404	349540.5
158.480392	83601.53125
160.061401	3193288.0
160.078003	202900.59375
183.968094	77008.203125
195.081696	75336.507812
195.112106	84501.328125
202.100998	467.070007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115087
PEPMASS=160.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methylglutamate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115087
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115087
SCANS=1078
71.014	60498.359375
85.029404	75059.90625
98.061302	120919.296875
114.056503	105692.703125
114.273003	58998.988281
116.071503	4919419.0
116.081802	454025.5
116.0867	162721.296875
142.050797	6290465.0
142.064606	441095.8125
142.070404	239237.59375
160.061295	1949665.0
160.077606	113510.898438
167.202301	59667.871094
173.496094	113235.796875
202.101395	479.399994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115089
PEPMASS=160.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methylglutamate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115089
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115089
SCANS=1079
59.013599	231721.40625
59.281399	53586.308594
59.971901	66819.007812
61.9883	90840.140625
66.012398	60795.351562
66.478996	55357.210938
70.065903	182729.59375
71.013702	158481.09375
85.029198	402646.59375
88.040398	148031.59375
90.294601	61161.960938
96.045097	61472.671875
98.060799	538231.0
99.381302	58306.460938
100.925697	89463.46875
101.024101	237331.90625
114.056	606496.125
116.071503	21492220.0
116.929199	76084.34375
117.928596	135446.296875
127.144501	73292.296875
129.019104	107933.703125
142.050797	22653960.0
142.518295	87705.742188
160.0616	5915501.0
179.624603	66235.96875
201.071198	86180.867188
201.291	268264.0
202.870895	218350.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115092
PEPMASS=160.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methylglutamate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115092
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115092
SCANS=1080
55.165901	80366.132812
59.013699	337083.3125
70.066101	192532.5
71.013802	150691.796875
71.627701	84273.65625
79.877296	92312.742188
85.029198	342094.1875
96.045502	111972.601562
98.060699	615158.3125
101.024498	223079.203125
114.055801	479317.59375
116.071503	21064090.0
117.928398	300110.1875
130.011993	101668.703125
142.050903	23256410.0
160.0616	5593380.0
201.071304	198853.296875
201.291107	249191.90625
202.870499	230363.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115095
PEPMASS=160.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methylglutamate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115095
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115095
SCANS=1081
59.013699	216373.796875
60.700298	75437.757812
61.988201	148761.296875
70.0662	140179.796875
71.014099	105270.398438
85.029404	237462.0
88.040398	100112.296875
98.060997	341367.59375
100.925797	137162.5
101.024597	151624.5
114.056	333749.59375
116.071602	16628720.0
117.928596	197431.90625
142.050903	17208170.0
142.372299	95119.007812
160.061707	4791800.0
189.114502	92302.351562
201.070999	136656.296875
201.289703	157820.703125
202.872101	158303.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115097
PEPMASS=160.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methylglutamate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115097
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115097
SCANS=1082
59.013802	177312.5
61.9883	171864.09375
67.844101	76980.921875
70.0662	160867.40625
71.013802	107484.101562
73.8237	83524.96875
85.029297	316550.8125
93.6464	86715.546875
98.061096	395708.6875
100.926201	138341.796875
101.024696	152964.59375
114.055901	290950.1875
116.071602	14206460.0
117.928596	210804.796875
142.050903	15938180.0
160.061707	4173849.0
201.070099	132931.0
201.286102	281590.40625
202.875504	259698.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115100
PEPMASS=160.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methylglutamate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115100
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115100
SCANS=1083
59.013802	156757.5
61.9883	235008.796875
70.066399	87556.640625
71.014198	67041.929688
85.029198	120182.796875
87.447502	56213.25
96.045502	65871.59375
98.061096	249348.5
100.926102	96324.796875
101.024696	155790.59375
114.056099	215386.90625
116.071701	10151800.0
117.928703	273824.1875
118.286003	60170.269531
125.782997	63435.941406
142.050903	10668060.0
143.426895	59139.429688
160.061707	2844833.0
201.070297	89062.039062
201.291	154277.296875
202.870605	181193.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115103
PEPMASS=160.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methylglutamate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115103
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115103
SCANS=1084
52.3811	3715.790039
61.987999	21609.890625
93.776604	4400.890137
99.9711	4396.299805
112.572701	4066.060059
114.948997	6167.200195
115.949203	50033.671875
116.063202	5878.549805
116.071404	88875.59375
116.928101	15481.94043
117.928398	79183.351562
118.926498	7097.009766
124.722	3674.580078
141.587006	3804.879883
142.050705	3808161.0
145.328003	4486.330078
173.501999	5570.890137
201.071503	6775.660156
202.870102	7825.189941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115105
PEPMASS=160.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methylglutamate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115105
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115105
SCANS=1085
61.987999	22096.710938
99.971603	4256.589844
114.948402	4059.01001
115.949203	41148.28125
116.071404	51207.859375
116.928299	16969.019531
117.928398	77547.21875
142.050705	2130473.0
173.502502	7715.910156
201.070694	5483.490234
201.289703	10690.0
202.872101	12150.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115108
PEPMASS=160.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methylglutamate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@@H](CCC(=O)O)C(=O)O
INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115108
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115108
SCANS=1086
52.844398	2993.439941
60.9729	4447.669922
61.987999	27554.359375
75.968399	4746.109863
99.971199	5736.77002
114.948799	5443.080078
115.949303	50114.378906
116.071503	21741.070312
116.928299	16350.849609
117.928398	80227.546875
142.050705	1016809.0
201.071198	8350.370117
201.287399	11718.580078
202.874695	11445.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115110
PEPMASS=175.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidosuccinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115110
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115110
SCANS=1087
50.9175	8087.609863
52.987701	8276.339844
59.013599	26873.369141
59.024899	20043.210938
59.868099	7078.319824
70.029503	28672.990234
71.013603	377842.1875
71.018501	65528.21875
72.008797	58582.921875
72.013702	17942.160156
88.0401	2246831.0
88.046898	300037.3125
88.050102	77822.492188
98.036903	7526.120117
113.035698	13176.370117
114.019402	188679.0
114.029099	20551.699219
115.003502	606526.1875
115.013603	54470.558594
122.182602	8748.950195
132.029999	5077766.0
132.042404	388311.6875
132.047806	167254.203125
146.240494	15061.570312
147.327698	8623.349609
150.070908	7888.740234
158.009506	48255.519531
175.035995	64839.949219
202.100998	361.670013
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115113
PEPMASS=175.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidosuccinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115113
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115113
SCANS=1088
59.013699	24457.169922
59.025002	18356.619141
60.008598	7952.310059
60.970798	9537.589844
70.029999	18323.380859
71.013603	395479.59375
71.0186	72929.882812
72.008904	60418.828125
72.013702	16730.699219
88.033302	70704.632812
88.0401	2075202.0
88.046997	284735.59375
88.050201	68216.617188
90.971603	17881.830078
114.019501	172040.40625
114.029404	13179.719727
115.003601	535182.375
115.013603	50837.53125
116.713402	8387.009766
118.965897	60456.96875
125.528603	8947.660156
132.030106	4161116.0
132.042404	321739.40625
132.047897	135223.40625
146.960999	71273.820312
158.009506	47883.171875
175.035797	53016.339844
202.101501	311.950012
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115116
PEPMASS=175.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidosuccinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115116
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115116
SCANS=1089
51.249599	8726.419922
55.8344	7930.779785
59.013699	22485.060547
59.025002	15443.280273
70.0299	18606.830078
71.013496	358606.8125
71.0186	69381.3125
72.008797	58913.898438
72.013603	19336.259766
88.033401	75718.460938
88.0401	1989403.0
88.046898	287890.8125
88.050201	64614.351562
90.971497	19250.849609
102.628403	9959.830078
114.019402	163866.59375
115.003502	514990.8125
115.013603	45753.359375
118.966003	62348.488281
132.029999	4285340.0
132.042404	348338.6875
132.047897	140187.09375
145.8591	8537.259766
146.961105	80083.34375
158.009201	45725.480469
159.856201	7560.700195
173.498199	19100.810547
175.035904	49218.089844
202.102005	307.149994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115119
PEPMASS=175.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidosuccinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115119
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115119
SCANS=1090
52.549801	8251.94043
59.013599	27884.869141
59.0168	16110.419922
59.0252	14932.980469
59.028301	7428.850098
70.0298	17583.210938
71.013603	326588.90625
71.018501	58353.210938
71.969101	7247.040039
72.008797	54526.519531
72.334396	7344.399902
88.0401	1939206.0
88.046898	260694.0
88.050102	69273.179688
90.971199	23233.289062
101.718697	7630.25
113.036003	12345.480469
114.019501	156286.0
114.029099	14125.200195
115.003502	500134.3125
115.013603	46414.851562
118.966003	81729.648438
128.220398	8281.929688
132.029999	4171962.0
132.042404	322920.90625
132.047806	132711.59375
146.960907	103725.796875
154.054092	7939.069824
158.009094	41914.769531
175.035904	42964.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115121
PEPMASS=175.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidosuccinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115121
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115121
SCANS=1091
56.539101	8891.660156
57.586399	7911.740234
59.0135	23055.080078
59.025002	19938.189453
59.028	10032.990234
60.008999	9178.639648
70.0299	17092.779297
71.013496	323555.59375
71.018501	59829.789062
71.021103	13614.80957
72.008797	59614.539062
72.013702	17121.859375
88.040001	1924674.0
88.046898	283008.90625
88.050201	65947.070312
90.9711	29738.839844
114.019402	150583.90625
114.029198	15230.80957
115.003502	516422.0
115.013603	50674.359375
118.966003	75898.273438
132.029999	4207890.0
132.042404	351461.09375
132.047897	139498.5
146.960907	90563.601562
158.009399	43666.089844
165.222198	8144.629883
172.893097	9304.519531
175.035995	45530.070312
202.101395	394.570007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115124
PEPMASS=175.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidosuccinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115124
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115124
SCANS=1092
51.440899	8396.269531
52.618698	7062.629883
54.860298	8638.030273
79.245499	7679.240234
88.040604	19340.570312
102.928596	8297.339844
114.019203	13063.990234
115.003403	23169.0
115.012398	8361.110352
132.029999	7744036.0
132.042404	603493.3125
132.047806	248054.796875
146.960999	198849.40625
146.975296	15135.639648
157.025299	60992.160156
158.009506	88104.390625
160.334305	9049.610352
199.974197	9292.870117
202.101196	422.820007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115127
PEPMASS=175.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidosuccinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115127
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115127
SCANS=1093
64.596497	7400.140137
65.787201	8504.019531
66.417099	8135.720215
77.979698	9415.389648
88.040604	20459.849609
108.617104	7513.529785
113.501999	8174.27002
115.003304	30943.400391
125.645798	8091.209961
132.029999	7311415.0
132.042404	564779.125
132.047806	243884.59375
146.960999	218035.796875
157.025208	45938.300781
158.009293	75172.21875
158.025101	16033.620117
202.101303	302.429993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115129
PEPMASS=175.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidosuccinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115129
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115129
SCANS=1094
55.558201	7763.890137
72.368797	8152.970215
88.040199	32284.720703
88.463303	7999.220215
90.104797	9349.719727
115.003502	22845.429688
132.029999	7015409.0
132.042404	545572.8125
132.047806	235447.796875
142.565399	9973.410156
146.960999	237857.5
146.975403	16894.099609
157.025497	42016.089844
158.009293	70255.398438
178.470306	8152.680176
202.101196	367.399994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115131
PEPMASS=175.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidosuccinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115131
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115131
SCANS=1095
50.0266	7563.990234
58.771301	9177.530273
64.481499	8495.910156
79.861099	8382.139648
88.040199	32508.730469
88.045601	13305.230469
113.036003	13586.049805
114.020203	13052.980469
115.0037	26824.75
132.029999	7573734.0
132.042496	578854.875
132.047806	251004.90625
146.960999	219821.59375
157.025299	45064.730469
158.009399	95108.273438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115134
PEPMASS=175.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidosuccinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115134
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115134
SCANS=1096
50.943802	7195.410156
52.891399	6986.450195
55.109402	7085.899902
57.0378	7480.700195
58.743999	7397.589844
82.406097	8320.139648
88.040199	31146.599609
91.357002	8028.370117
102.993797	8284.370117
114.019798	13321.280273
115.003304	25261.179688
115.751602	7644.910156
119.506699	9075.139648
125.348801	8667.719727
132.029999	7966888.0
132.042404	605181.6875
132.047699	259937.5
145.489594	10748.839844
146.960907	120349.203125
157.025299	64005.320312
158.009293	97662.65625
173.498093	16389.609375
202.101105	318.799988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115136
PEPMASS=175.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidosuccinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115136
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115136
SCANS=1097
59.0135	207941.0
59.024799	161782.796875
60.008801	76763.671875
70.029503	168797.703125
71.013496	2570860.0
72.008698	395788.09375
75.163002	17861.269531
86.024597	41392.941406
88.040001	14865650.0
88.267799	28787.179688
106.938004	18940.710938
113.0354	84077.992188
114.010399	30399.890625
114.019402	1100855.0
115.003403	3704227.0
131.6129	46069.210938
132.029999	24706160.0
132.448898	43431.230469
157.024506	37499.050781
158.009598	234801.796875
175.035706	271725.3125
201.071793	30094.380859
201.2901	55682.988281
202.873306	58571.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115138
PEPMASS=175.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidosuccinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115138
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115138
SCANS=1098
57.617199	41124.238281
59.013699	358730.3125
59.025002	237713.703125
60.008999	101006.796875
70.029701	202253.40625
71.013702	3609293.0
72.008904	535858.3125
86.024399	65617.367188
88.040199	21979970.0
113.035797	109808.796875
114.019501	1544271.0
115.003502	5415928.0
115.6549	47165.890625
131.612701	53457.21875
132.030197	36331540.0
158.009399	408370.8125
175.035797	374488.8125
201.072296	59714.539062
201.288696	67940.4375
202.874207	72418.046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115141
PEPMASS=175.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidosuccinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115141
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115141
SCANS=1099
55.1241	62197.601562
55.181599	54464.488281
59.0135	280411.8125
59.024799	206016.796875
60.008701	91134.4375
70.029503	180056.0
71.013496	3855359.0
72.008797	698772.125
86.024597	71063.007812
88.040001	24067530.0
113.0355	81661.492188
114.010597	75009.367188
114.019402	1772559.0
115.003403	6051327.0
131.612198	82026.226562
132.029999	39054220.0
139.654007	63619.429688
158.009399	503734.40625
175.035797	365356.59375
201.070404	103931.398438
201.287598	228017.296875
202.874893	206051.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115143
PEPMASS=175.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidosuccinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115143
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115143
SCANS=1100
59.0135	254933.90625
59.024799	129574.398438
60.008598	65414.140625
67.135902	62709.128906
69.537399	72381.382812
70.029503	198887.90625
71.013496	2854272.0
72.008797	500362.90625
88.040001	17208450.0
114.011703	114721.0
114.019402	1359575.0
114.994301	102937.101562
115.003304	4186693.0
132.029999	28524590.0
140.008606	59709.140625
158.009293	251259.703125
173.916504	80456.507812
175.035706	353350.1875
201.2901	98603.726562
202.871796	98553.992188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115146
PEPMASS=175.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidosuccinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)NC(=O)N)C(=O)O
INCHI=InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
INCHIAUX=HLKXYZVTANABHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115146
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115146
SCANS=1101
59.013599	163300.296875
59.024899	104473.296875
60.009102	48461.859375
62.366901	51169.039062
70.029701	131554.40625
71.013702	1963282.0
72.008904	309866.1875
88.040199	12287350.0
97.799698	50326.628906
114.0196	889258.625
115.003502	3264225.0
132.030197	19873810.0
134.903107	55532.789062
143.386505	64940.738281
158.008896	202905.90625
175.035706	214199.796875
201.070602	113539.203125
201.288193	151389.703125
202.872604	128242.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115148
PEPMASS=190.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acetyl-L-methionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115148
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115148
SCANS=1102
53.5966	231604.703125
57.034302	728158.125
71.050201	415876.8125
80.185699	274934.1875
84.045097	7164949.0
84.051498	923933.3125
84.054703	358401.0
98.060799	4551858.0
100.040497	441573.59375
100.0476	239694.203125
112.0401	2340357.0
142.050797	16899080.0
142.064606	1211750.0
148.043503	22105920.0
148.058105	1484778.0
148.064499	735434.8125
168.435699	219044.796875
173.520493	400031.3125
190.054199	11541080.0
190.0755	586155.3125
202.1008	339.679993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115150
PEPMASS=190.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acetyl-L-methionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115150
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115150
SCANS=1103
51.670502	334585.09375
57.034599	888456.8125
69.723999	403516.09375
70.515404	376615.09375
84.045197	8109374.0
98.060799	5279664.0
100.040703	439781.0
101.837196	332912.6875
112.0401	2843639.0
139.009705	324413.40625
141.304306	418096.40625
142.050797	19317260.0
142.064606	1491533.0
148.043594	24928210.0
148.058105	1770020.0
173.522293	716668.8125
190.054199	12536300.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115152
PEPMASS=190.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acetyl-L-methionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115152
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115152
SCANS=1104
56.376701	363419.90625
57.034698	692035.375
57.037399	377669.09375
57.951302	326758.8125
58.7327	413260.90625
65.139503	352264.09375
66.822304	376441.5
83.062103	365413.40625
84.045197	6661223.0
84.051498	895203.875
98.060799	4632063.0
98.068497	650601.3125
98.421501	367843.1875
100.040398	680797.0
101.201202	396808.09375
107.579201	401092.8125
112.040298	2351682.0
139.040894	366403.09375
142.050797	18854780.0
142.064499	1173061.0
148.043594	26047450.0
148.057999	1794673.0
149.061493	364711.6875
173.496201	943511.3125
190.054199	11375210.0
195.202301	385233.09375
202.101196	388.359985
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115155
PEPMASS=190.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acetyl-L-methionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115155
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115155
SCANS=1105
57.034698	615331.0
71.050301	387416.09375
76.499496	283290.5
84.045197	5036770.0
84.051498	733950.3125
98.060799	3438384.0
100.040604	633290.5
112.0401	1641009.0
141.789505	313644.5
142.050797	13638030.0
142.064606	825496.6875
146.065094	337295.90625
148.043594	16600630.0
148.058105	1136936.0
173.519196	1302467.0
190.054199	8825548.0
202.100906	411.26001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115157
PEPMASS=190.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acetyl-L-methionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115157
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115157
SCANS=1106
51.615799	206622.0
57.034698	270547.40625
84.045097	3441362.0
84.051598	512507.3125
98.060799	2090632.0
98.068901	459274.59375
112.040199	846888.875
124.316101	225448.40625
142.050797	8009604.0
142.064194	480936.6875
148.043503	10286700.0
148.057907	728319.1875
173.522507	516306.0
190.054092	5220246.0
202.101593	340.170013
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115160
PEPMASS=190.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acetyl-L-methionine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115160
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115160
SCANS=1107
84.045403	1148727.0
98.060799	5369456.0
98.068901	599459.875
99.169098	153943.40625
100.040398	244620.796875
110.085197	156398.5
112.040199	2434067.0
142.050797	90373752.0
142.064606	6240993.0
142.070404	3275351.0
146.064804	338025.59375
148.043503	81842800.0
148.058105	5456538.0
148.064407	2734635.0
173.497406	590468.375
202.101593	254.589996
202.112106	246857.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115163
PEPMASS=190.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acetyl-L-methionine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115163
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115163
SCANS=1108
58.086601	366089.59375
62.022701	365203.3125
66.408203	318859.90625
84.045799	627282.3125
98.060799	4406762.0
112.0401	1663330.0
112.0485	649516.625
142.050797	87531952.0
142.064499	6181373.0
142.070404	3170544.0
148.043594	73614808.0
148.058105	5004264.0
148.064499	2423164.0
173.518906	1511725.0
192.978897	385930.90625
202.101196	607.710022
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115165
PEPMASS=190.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acetyl-L-methionine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115165
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115165
SCANS=1109
50.472801	262030.59375
83.9785	328100.3125
98.060799	1927241.0
109.5625	262481.8125
112.040298	893953.5
142.050797	33528980.0
142.064606	2489237.0
142.070404	1018326.0
148.043594	29026370.0
148.058197	2160457.0
148.064697	816499.125
173.519196	975704.125
180.968597	274250.8125
194.187302	264837.90625
202.1017	815.369995
205.988205	280751.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115168
PEPMASS=190.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acetyl-L-methionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115168
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115168
SCANS=1110
53.3839	412521.8125
57.034698	2222364.0
57.758701	424788.40625
58.030102	501692.0
71.050301	1235946.0
79.328201	464431.40625
84.045601	22618220.0
98.061203	14901270.0
100.040703	1400092.0
104.362701	494855.0
112.040604	6893859.0
142.051102	45236992.0
146.064407	799063.875
148.0439	60335220.0
156.063004	440534.8125
190.054306	26928510.0
201.290695	959159.875
202.870895	794210.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115171
PEPMASS=190.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acetyl-L-methionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115171
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115171
SCANS=1111
50.481499	409444.3125
56.050499	559402.3125
56.5	479317.1875
57.034401	2529595.0
58.029499	639343.375
71.050003	1016284.0
72.045403	732320.8125
80.359901	396290.5
84.045197	22808800.0
98.060799	13541850.0
100.040199	1615727.0
112.040398	6138376.0
142.050797	43490808.0
146.064499	895163.125
148.043701	56779900.0
157.324097	447368.09375
173.484604	768260.625
190.054199	24796120.0
201.071503	471263.59375
201.2883	1147383.0
202.8741	1116486.0
206.503403	530685.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115173
PEPMASS=190.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acetyl-L-methionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115173
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115173
SCANS=1112
54.034901	535392.375
57.034401	2449871.0
58.0298	626525.1875
61.4851	416620.0
71.050201	953188.375
72.045303	493331.0
74.773903	432630.8125
75.241096	388024.3125
84.045303	21738820.0
98.060898	14962570.0
98.259201	418419.6875
100.039902	1499893.0
105.385597	494364.6875
112.032402	540441.6875
112.040398	7267041.0
142.050797	45060640.0
146.063995	1063063.0
148.043701	58208672.0
155.553696	472541.8125
186.369095	491136.1875
190.054306	26382840.0
201.071396	702905.875
201.292496	1153256.0
202.871399	906625.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115176
PEPMASS=190.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acetyl-L-methionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115176
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115176
SCANS=1113
57.034401	2124131.0
63.8783	411569.09375
71.050499	1048190.0
72.045303	744292.3125
84.045197	21295600.0
98.060799	13084300.0
100.040001	1202825.0
112.040398	6969136.0
114.019699	560233.875
138.221207	422182.59375
142.050797	39023000.0
146.063995	498945.1875
148.043701	53959952.0
149.606598	449174.09375
190.054306	24361150.0
201.289398	1263445.0
202.873001	1108305.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115179
PEPMASS=190.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acetyl-L-methionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115179
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115179
SCANS=1114
54.035198	479005.3125
57.0345	1869030.0
60.302101	429973.90625
71.050102	697070.3125
84.045403	18650900.0
98.060997	10640750.0
100.032402	384567.09375
100.040298	1514101.0
102.758698	377199.1875
112.040398	5041453.0
114.019897	666188.375
123.591003	459482.90625
140.825195	431430.0
142.050903	35258768.0
146.064407	580609.3125
148.043793	46884200.0
182.558899	429625.59375
190.054306	19590220.0
193.041107	428196.8125
201.070404	691403.625
201.288605	1118515.0
202.873505	1110915.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115181
PEPMASS=190.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acetyl-L-methionine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115181
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115181
SCANS=1115
58.209499	4216.399902
64.252296	4136.379883
71.050102	5242.990234
71.694702	3868.080078
72.790298	4795.649902
84.045303	49839.390625
98.060699	405888.40625
100.0401	4475.040039
112.040298	128062.203125
113.072304	4221.990234
141.585205	12444.200195
142.050705	6458256.0
142.5186	14685.429688
146.064194	34103.769531
147.548492	12823.009766
148.043503	6075729.0
148.541306	14264.349609
163.257706	7019.149902
190.054596	21903.070312
191.057495	39660.289062
201.070099	8574.120117
201.289505	18584.800781
202.872299	17415.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115184
PEPMASS=190.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acetyl-L-methionine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
INCHIAUX=XUYPXLNMDZIRQH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115184
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115184
SCANS=1116
51.146	14649.719727
56.555099	16138.900391
60.469398	15701.099609
60.905201	14811.259766
61.733002	17459.0
68.666	16295.94043
77.446701	17008.330078
84.045403	69419.796875
98.060699	620231.375
112.040298	198927.90625
142.050705	11220480.0
143.054596	26879.630859
146.064407	49500.949219
148.043594	10300400.0
148.541107	22792.580078
173.500702	20609.810547
201.070496	19693.460938
201.289307	47339.058594
202.872894	40900.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115186
PEPMASS=211.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Propyl GalIate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115186
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115186
SCANS=1117
57.034599	268329.6875
66.097	221029.09375
67.018898	405374.90625
69.034302	1094146.0
69.796402	208725.296875
71.517799	240105.40625
78.010803	13274590.0
78.016502	2091871.0
79.018997	318002.90625
81.034302	1168224.0
95.014	363151.8125
97.029297	918271.875
106.006401	643957.1875
107.014297	306660.90625
111.009201	437897.90625
114.948601	218928.796875
123.008499	2381926.0
124.016296	107536800.0
124.027603	9018566.0
124.032501	3730145.0
124.438797	248436.90625
125.024101	36363260.0
125.035599	3062176.0
125.040901	1146791.0
136.988297	330403.0
139.004395	320581.1875
140.0112	762309.875
168.006195	5924992.0
169.014099	13973220.0
169.031998	943794.125
179.376801	251059.40625
202.1017	271.76001
211.061096	100814800.0
211.0858	4359344.0
211.095993	3029949.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115187
PEPMASS=211.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Propyl GalIate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115187
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115187
SCANS=1118
65.093803	408210.6875
69.034698	966403.8125
72.972603	401482.09375
78.010803	16007550.0
78.016602	2378168.0
78.019402	612510.8125
81.034798	723086.875
81.039398	470048.09375
84.175903	414706.90625
97.029503	1372056.0
106.006401	762661.625
111.008904	490528.09375
123.008598	3253484.0
124.016403	131721200.0
124.027702	11697760.0
124.0327	4339269.0
125.0242	43360900.0
125.035599	3712011.0
125.0411	1714086.0
136.987793	588020.1875
139.003906	548120.625
140.011993	971879.875
151.003494	567383.875
168.006302	6489733.0
169.014099	17123760.0
173.520599	1529942.0
202.101593	266.130005
211.061295	110232000.0
211.085907	5115538.0
211.095993	3257135.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115189
PEPMASS=211.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Propyl GalIate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115189
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115189
SCANS=1119
52.998501	468096.0
57.8848	522474.59375
69.034302	1436110.0
69.0382	641218.6875
78.010803	13194040.0
78.016502	1986697.0
79.154297	541137.375
81.034897	790956.625
97.029602	973081.3125
123.008499	2535823.0
124.016403	113224400.0
124.027603	9468793.0
124.0326	4035783.0
125.0242	37294032.0
125.0355	3169564.0
128.749695	614180.6875
140.011597	805400.8125
164.8759	516120.6875
168.006195	6018113.0
169.014099	15049270.0
173.496002	960265.375
202.100998	459.980011
211.061203	99009280.0
211.085907	4142310.0
211.096298	3235928.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115192
PEPMASS=211.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Propyl GalIate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115192
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115192
SCANS=1120
54.2327	433112.6875
55.399899	443083.40625
59.271099	459412.90625
69.034599	1033671.0
78.010803	13398400.0
78.016602	2309704.0
80.819504	445394.90625
81.034401	1476391.0
95.014	1133634.0
97.029404	1086576.0
106.006203	739008.625
111.008698	501649.3125
123.0084	3156626.0
124.016403	107131104.0
124.027702	9972781.0
124.0327	3597546.0
125.0242	34101480.0
125.035698	3044090.0
140.011795	786442.125
168.006393	4689827.0
169.014099	13958260.0
202.101303	375.23999
211.061203	93518688.0
211.085907	4360541.0
211.096207	2981111.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115194
PEPMASS=211.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Propyl GalIate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115194
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115194
SCANS=1121
69.034302	1043776.0
69.0382	526352.875
70.445099	321945.59375
78.010902	9488484.0
78.016602	1464104.0
80.687897	390617.3125
81.034599	862032.125
95.014198	380285.09375
97.0298	762915.0
99.205101	350588.3125
123.0084	1857042.0
124.016403	80068712.0
124.027702	6843464.0
124.0326	2595646.0
125.0242	27938620.0
125.0355	2309328.0
140.012299	718027.875
151.004303	368138.59375
168.0065	3887263.0
168.023102	718962.0
169.014206	10997090.0
202.101395	311.790009
211.061295	66378420.0
211.085907	2798312.0
211.096298	2011346.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115196
PEPMASS=211.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Propyl GalIate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115196
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115196
SCANS=1122
61.514999	7681.899902
67.606499	7832.509766
69.4608	7748.569824
78.011703	21624.939453
79.0196	11251.620117
111.009201	12510.959961
121.172699	8311.080078
123.0093	21814.910156
124.016403	4408683.0
124.027702	370088.1875
124.0326	165426.296875
125.0242	2484027.0
125.035599	215006.40625
125.040802	87685.859375
136.3918	7378.009766
138.032806	10804.0
139.003998	9913.959961
140.011597	14211.839844
151.003799	47114.128906
165.055603	67923.0
167.071106	40080.441406
168.006302	2560105.0
168.024094	151218.203125
168.031204	83000.992188
169.014008	10914470.0
169.031906	637507.6875
169.039307	361400.90625
173.498398	17931.349609
206.962006	10042.610352
211.061096	15803510.0
211.0858	707897.8125
211.095993	500786.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115199
PEPMASS=211.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Propyl GalIate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115199
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115199
SCANS=1123
67.113297	279368.0
81.206902	255652.296875
86.556503	264976.1875
105.912399	283420.90625
124.016403	37186672.0
124.027702	3275097.0
124.0326	1201722.0
125.024101	24736900.0
125.0355	1944021.0
125.040703	878238.0
142.169006	308397.90625
151.004303	652492.375
167.072403	523480.3125
168.006302	25297780.0
168.024002	1363569.0
169.014099	111116600.0
169.032104	6189376.0
169.0392	3485832.0
169.357498	338665.8125
202.101105	366.73999
211.061203	42685848.0
211.085999	1891620.0
211.096207	1351469.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115202
PEPMASS=211.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Propyl GalIate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115202
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115202
SCANS=1124
54.634201	475976.6875
68.615303	514898.0
124.016403	31966360.0
124.027702	2781439.0
125.0242	25697800.0
125.0355	2052399.0
151.003693	1068530.0
167.071503	566530.8125
168.006302	25118920.0
168.024399	1601228.0
169.014099	105382096.0
169.031998	5819118.0
169.039398	3254494.0
173.521896	1108265.0
202.102005	776.26001
211.061203	37961088.0
211.0858	1625915.0
221.963394	570655.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115204
PEPMASS=211.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Propyl GalIate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115204
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115204
SCANS=1125
83.446404	393361.0
101.687599	435669.59375
109.680496	432019.3125
124.016403	21151310.0
124.027901	1937141.0
125.024101	14608360.0
125.035599	1396413.0
168.006302	17887560.0
168.023895	800190.625
169.014099	71469824.0
169.031998	4035610.0
169.039398	2361988.0
192.625595	408161.1875
202.101196	777.460022
211.061295	24436030.0
211.085205	973244.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115205
PEPMASS=211.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Propyl GalIate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115205
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115205
SCANS=1126
106.799301	211799.296875
113.838501	200851.296875
124.016403	8349707.0
124.027298	695581.625
125.0242	5746207.0
142.902206	215760.90625
146.882294	235192.5
168.006195	5893588.0
169.014099	27087510.0
169.031998	1581787.0
169.0392	851315.3125
173.496094	569230.3125
202.101105	724.789978
211.061203	8182550.0
211.085297	322722.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115206
PEPMASS=211.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Propyl GalIate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115206
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115206
SCANS=1127
51.023998	80341.210938
55.019001	16945.619141
57.0345	194894.59375
59.0504	17044.560547
62.403301	9571.620117
65.003403	38184.53125
67.018898	121805.0
69.0345	615096.3125
77.821503	20945.789062
78.011002	9085354.0
78.200897	27356.960938
79.014	22670.150391
79.018898	236556.203125
81.0345	517951.0
82.006104	20588.410156
83.013901	58347.140625
86.000702	20271.839844
95.013702	194178.09375
97.029297	519636.09375
101.211601	11515.629883
106.006104	774302.125
106.042503	102920.5
107.014	145255.203125
108.021797	24352.650391
111.008797	83791.953125
119.050301	122323.296875
121.066101	298785.90625
123.009003	1014830.0
123.637199	127562.601562
124.016602	47693968.0
124.397697	127010.796875
124.640404	22232.320312
125.0243	9031991.0
125.410202	18307.300781
126.027901	15707.410156
127.004097	28944.75
136.988098	38842.128906
138.032593	33084.828125
139.003693	63453.460938
140.011398	110642.703125
141.019394	32639.519531
142.026901	16954.990234
151.003799	184708.59375
152.011398	14880.259766
153.019608	45991.761719
165.055801	322142.3125
167.071396	28398.960938
168.0065	2399452.0
169.014206	5387755.0
169.620804	14334.870117
170.016998	14745.519531
201.288803	11544.589844
210.218903	68480.8125
211.061096	28836910.0
211.9077	68912.273438
212.064499	84437.351562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115208
PEPMASS=211.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Propyl GalIate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115208
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115208
SCANS=1128
51.023701	86642.648438
53.002998	19701.240234
55.018902	15791.969727
57.034302	214175.203125
59.049999	20319.599609
65.002998	35277.199219
67.0187	145473.796875
69.034302	652563.6875
78.010803	10581800.0
78.2024	12755.0
79.0187	232941.5
80.026398	22264.449219
81.034203	551973.375
82.005997	24533.480469
83.013397	58759.019531
86.000603	19889.400391
95.013496	237283.5
97.029099	598892.0
106.005898	886302.375
106.042198	144301.40625
107.013802	126272.796875
108.021896	31218.279297
110.001503	17285.410156
111.008797	70703.976562
119.050003	142992.0
121.065804	372493.40625
123.008698	1163127.0
123.634102	54231.660156
123.644997	23385.550781
124.016403	50653288.0
124.400497	62397.460938
125.024101	9391001.0
126.027802	19443.199219
127.003899	14698.839844
136.987793	42894.5
138.032394	22476.990234
139.003403	66662.96875
140.0112	121368.398438
141.019699	29287.210938
142.026093	15051.419922
151.003403	173665.09375
152.012299	25174.609375
153.019501	31461.419922
153.379593	13159.139648
165.055695	353727.6875
167.071304	37535.75
168.006302	2514249.0
169.014099	5528354.0
181.015198	17144.339844
210.212997	37252.558594
211.061096	30640740.0
211.913406	30993.050781
212.064606	106280.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115210
PEPMASS=211.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Propyl GalIate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115210
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115210
SCANS=1129
51.0238	80458.179688
53.003101	29081.880859
57.034302	225592.40625
59.049999	21760.830078
59.359798	12877.0
60.8125	12796.900391
65.003098	52005.839844
67.0187	148882.203125
69.034302	652345.125
73.068001	14401.900391
76.305199	13472.160156
78.010803	10811480.0
79.0187	286980.09375
80.026497	22928.240234
81.034203	598313.375
82.006104	22967.589844
83.013397	59269.910156
85.029701	14443.120117
86.000298	23360.900391
95.007896	15394.400391
95.013496	231700.90625
97.029099	566002.375
106.005798	924120.625
106.042099	144703.703125
107.013702	131402.203125
108.022003	25033.720703
109.028198	16111.25
111.008598	89319.429688
119.050102	134956.296875
121.065804	404155.8125
123.008797	1155345.0
123.636703	64971.25
124.016403	52845688.0
124.397499	64538.140625
125.024101	9849385.0
127.003899	31367.779297
136.987793	45637.730469
138.032303	27513.210938
139.003296	64188.539062
140.011307	103953.796875
141.019104	24644.990234
142.027298	19707.970703
151.003403	195986.203125
152.011093	24097.330078
153.019104	42907.03125
165.055603	392492.8125
167.071396	27973.230469
168.006195	2716770.0
169.014008	5876501.0
170.018707	15211.009766
210.218903	35593.628906
211.061005	31966560.0
211.907806	41728.320312
212.064407	112097.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115212
PEPMASS=211.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Propyl GalIate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115212
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115212
SCANS=1130
51.023998	96219.921875
55.019001	30186.890625
57.0345	240418.703125
59.050201	21176.560547
62.6003	14119.089844
65.003304	44432.121094
67.018898	161321.09375
69.0345	690836.5
77.8218	31442.789062
78.011002	11012820.0
78.2006	25649.109375
79.014198	13132.009766
79.018898	252240.796875
80.027	13128.599609
81.0345	564397.125
82.006302	25821.25
83.013802	60085.878906
86.000603	21638.0
95.013702	226802.296875
96.022202	12314.639648
97.029297	571926.875
106.006104	915690.625
106.042503	142069.90625
107.013901	152593.796875
108.021896	28671.810547
111.008797	69605.046875
119.050301	151014.40625
121.066002	428401.59375
123.009003	1197739.0
123.637901	142972.203125
124.016602	53474020.0
124.397003	135133.703125
124.6408	25460.830078
125.0243	9917670.0
125.409897	21746.089844
126.027603	24161.070312
127.003799	21447.339844
136.9879	54236.75
138.032303	30030.039062
139.003601	57974.449219
140.011505	112593.203125
141.019699	19651.140625
142.026505	33596.089844
151.003601	184331.0
152.011505	27700.669922
153.019608	39558.269531
154.998093	14707.209961
165.055801	441624.0
167.071106	45223.550781
168.0065	2698114.0
168.409897	15232.900391
169.014206	6115375.0
170.017105	21055.570312
172.605804	15961.860352
181.014694	21856.550781
201.290207	14728.820312
210.220993	82809.46875
210.366196	12960.830078
211.061005	33758128.0
211.906204	84288.398438
212.064499	140290.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115215
PEPMASS=211.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Propyl GalIate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115215
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115215
SCANS=1131
51.023899	100681.398438
53.002998	17472.880859
55.018799	25516.400391
57.0345	236887.90625
59.050201	26718.960938
62.534698	12594.870117
65.003197	32718.150391
67.018898	165097.796875
67.427597	17915.199219
69.0345	692920.0
78.011002	11174920.0
79.014	29681.689453
79.018898	268477.09375
80.027298	16050.30957
81.034401	605428.6875
82.006104	41657.5
83.013496	40433.558594
86.0009	17999.269531
95.013702	260198.90625
97.029297	548747.6875
106.005997	1017563.0
106.042397	154762.0
107.013802	138253.203125
108.021698	29432.0
111.008797	62278.480469
119.050301	163401.5
121.065903	440534.6875
123.008904	1174376.0
123.637497	70566.59375
124.016502	53249480.0
124.397003	75138.109375
124.641403	16524.25
125.0243	9699350.0
125.410103	17857.099609
126.027802	21193.240234
127.0037	28713.060547
133.622803	13932.94043
136.988098	52185.121094
138.032501	31282.800781
139.003601	62916.050781
140.011505	110816.398438
141.019104	26306.960938
142.026794	25565.230469
151.003494	209343.40625
152.013	20077.410156
153.019608	29862.009766
165.055801	425158.6875
167.070694	25141.240234
168.0065	2469467.0
169.014206	5623389.0
181.015503	17743.919922
210.0522	13488.709961
210.220596	39544.601562
211.061005	30602670.0
211.908096	31494.070312
212.064499	102394.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115217
PEPMASS=211.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Propyl GalIate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115217
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115217
SCANS=1132
79.234398	4384.029785
107.157799	4787.609863
124.016701	387889.6875
125.024498	215385.5
166.941605	4544.049805
167.071899	7020.040039
167.939301	13126.099609
168.006607	325198.90625
169.014297	1115249.0
170.988007	7468.910156
183.0298	5001.049805
190.995102	5321.100098
201.070007	5782.77002
201.290695	8607.509766
202.871201	7650.569824
211.061295	391188.5
212.066498	5353.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115220
PEPMASS=211.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Propyl GalIate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115220
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115220
SCANS=1133
57.1064	3160.639893
59.241001	3524.159912
67.798302	3382.370117
83.6092	3335.600098
124.016701	367569.0
125.024498	215626.0
151.003204	7568.839844
166.9422	6362.27002
167.071503	6621.819824
167.939407	21089.279297
168.006607	316167.6875
169.014297	1097368.0
170.988098	7214.370117
183.029404	4593.339844
190.9953	9047.379883
201.070297	11566.599609
211.061295	379070.90625
212.065399	4726.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115222
PEPMASS=211.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Propyl GalIate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115222
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115222
SCANS=1134
88.125801	3537.159912
124.016701	388658.90625
125.024498	222556.296875
146.987396	7428.810059
166.940399	5404.47998
167.071594	7114.129883
167.939194	22239.679688
168.006607	331564.40625
169.014297	1192257.0
183.029205	9049.099609
190.994293	7444.25
193.883698	4567.580078
201.070206	5751.939941
211.061295	360116.59375
211.847198	7292.189941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115225
PEPMASS=211.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Propyl GalIate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115225
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115225
SCANS=1135
75.968803	3721.389893
78.417503	3602.070068
93.757004	3274.699951
97.018204	4205.799805
124.016701	369799.8125
125.024498	212740.796875
146.988007	5062.299805
167.939194	15120.280273
168.006607	318526.1875
169.014297	1094664.0
170.987396	7981.180176
183.029205	7214.310059
190.994507	6362.189941
201.070496	5739.370117
201.290695	21695.410156
202.871597	20959.849609
211.061295	368661.09375
212.065002	6592.290039
213.003006	3966.679932
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115227
PEPMASS=211.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Propyl GalIate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
INCHIAUX=ZTHYODDOHIVTJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115227
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115227
SCANS=1136
58.922001	3804.199951
82.052002	3560.659912
105.143097	3897.820068
124.0168	391524.0
125.024597	223074.0
126.056999	4243.740234
151.003998	8148.120117
166.940903	5200.52002
167.108902	5432.629883
167.939407	18007.650391
168.006607	328433.6875
169.014404	1180084.0
170.986893	6907.379883
173.483307	4566.180176
183.029297	8316.110352
190.995499	5304.72998
201.070404	5846.680176
201.286407	19979.029297
202.875305	23702.759766
211.061203	436472.8125
212.065903	7640.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115230
PEPMASS=331.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Salicin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115230
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115230
SCANS=1137
91.635201	43492.578125
93.034302	1066117.0
93.041496	136723.59375
95.470901	41121.589844
110.054001	44490.980469
113.867599	42823.101562
121.029297	6440628.0
121.040199	563131.125
121.044899	212309.0
123.044899	28733300.0
123.056	2456499.0
123.060997	1018673.0
124.048203	143647.203125
145.248001	41023.570312
173.498001	165612.09375
202.101196	262.429993
285.098694	221910.5
331.102112	91549.726562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115232
PEPMASS=331.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Salicin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115232
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115232
SCANS=1138
60.867599	240185.0
66.632698	251990.0
67.163498	235552.0
89.212196	251276.09375
93.034203	1926599.0
98.672203	262278.6875
121.029297	10156580.0
121.039803	800833.375
123.044899	42754880.0
123.056	3602376.0
123.060997	1533323.0
124.048698	593060.625
128.954895	280771.6875
173.519394	849632.125
233.039597	340250.59375
285.098999	379584.59375
331.106903	356286.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115235
PEPMASS=331.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Salicin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115235
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115235
SCANS=1139
59.662201	321526.6875
76.588799	260359.5
89.056297	317167.3125
93.034302	2295636.0
121.029297	10886390.0
121.040199	980082.375
123.044899	42008208.0
123.056	3855284.0
123.061096	1288248.0
173.496902	865321.1875
175.002502	269075.40625
175.379807	275204.6875
202.101395	510.649994
285.099915	469681.1875
319.892914	299441.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115237
PEPMASS=331.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Salicin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115237
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115237
SCANS=1140
66.875504	207111.40625
90.158501	191332.296875
90.3619	204704.203125
93.034203	1815919.0
121.029297	9031409.0
121.040298	698808.3125
123.044899	30979060.0
123.056	2563371.0
123.061096	1160181.0
124.049103	280059.90625
138.571198	205975.5
147.946701	197068.40625
152.216904	202315.203125
173.518906	854600.6875
202.101303	457.079987
285.100494	347812.09375
318.937012	210314.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115240
PEPMASS=331.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Salicin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115240
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115240
SCANS=1141
51.1106	174281.40625
64.278	185447.0
65.541397	157316.0
93.034203	1044219.0
121.029297	5650611.0
121.039902	461247.3125
123.044899	22388760.0
123.056099	1836912.0
123.060997	733340.625
145.308899	162170.203125
173.495697	329026.59375
179.031006	160847.40625
184.600204	181326.0
202.101196	373.880005
239.560303	184517.5
323.186798	179217.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115242
PEPMASS=331.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Salicin - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115242
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115242
SCANS=1142
93.034897	77509.210938
114.265404	66947.640625
121.029297	5756999.0
121.040199	555722.8125
123.044899	65955352.0
123.056	6070805.0
123.061096	2361222.0
124.048302	391185.0
124.056999	94015.59375
161.046005	206315.296875
173.518997	363894.5
202.101196	645.900024
207.050903	290566.8125
207.070404	132242.0
238.518906	117580.796875
285.098114	90698800.0
285.135803	3335402.0
285.153412	2632579.0
286.10199	752680.875
306.374908	120250.796875
310.50531	109918.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115245
PEPMASS=331.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Salicin - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115245
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115245
SCANS=1143
107.979698	130003.0
108.510002	159580.90625
121.029602	2219026.0
121.040199	405978.09375
123.044998	33957912.0
123.056099	3230405.0
123.061302	1188234.0
124.049599	184030.59375
139.286896	190757.09375
175.979996	200137.5
179.567505	211024.296875
179.7845	224905.90625
202.1017	1050.349976
207.050507	328508.59375
245.016205	246217.90625
285.098297	56353420.0
285.135986	2117416.0
285.15329	1613629.0
286.102997	462055.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115247
PEPMASS=331.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Salicin - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115247
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115247
SCANS=1144
88.403702	89953.867188
91.857697	73603.328125
121.029198	529793.6875
121.038101	219853.296875
123.044998	7638048.0
123.056198	788373.0
135.712799	117004.296875
157.833603	141857.59375
159.6073	142058.796875
173.519394	511838.90625
202.101807	1088.290039
202.111893	454564.3125
204.127899	155397.796875
285.098297	12910300.0
285.153015	475368.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115250
PEPMASS=345.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Salicin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115250
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115250
SCANS=1145
57.9753	66612.976562
58.888699	49460.699219
59.013401	15676290.0
59.138599	50339.621094
59.141602	10470.719727
59.971298	11500.80957
60.0168	119154.101562
68.2211	10930.299805
71.013496	61351.910156
73.029099	16644.939453
77.039902	16222.089844
85.029297	33628.480469
93.034103	2260533.0
94.037598	46256.339844
101.024101	43346.359375
105.034203	46380.058594
113.023697	29318.230469
120.663399	42711.488281
121.029297	12706400.0
121.396896	43950.769531
122.0327	298632.6875
122.669601	157279.0
123.0448	43692620.0
123.421501	153512.296875
124.048103	1130003.0
161.045395	65521.839844
173.500107	13852.639648
183.009506	17325.019531
191.888794	12871.280273
201.290604	12538.240234
285.098297	110679.398438
292.4375	11192.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115252
PEPMASS=345.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Salicin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115252
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115252
SCANS=1146
51.355999	8521.570312
55.0187	9904.799805
57.975399	68711.710938
58.888699	36623.601562
59.013401	15929350.0
59.018799	444725.3125
59.138599	37992.628906
60.014099	9761.110352
60.0168	133588.0
61.9879	11040.05957
62.687	9119.099609
65.875397	9459.450195
71.013397	75311.453125
73.029099	29962.949219
85.029297	29769.689453
93.034203	2207612.0
94.037697	30468.980469
95.049797	19019.179688
101.0242	34749.808594
105.0345	45758.75
113.0243	32101.130859
120.021896	10873.5
120.663803	30320.669922
121.029297	13111460.0
121.397003	31463.980469
122.0327	310824.5
122.669701	108141.5
123.0448	45871992.0
123.421501	109737.101562
124.048103	1220770.0
161.045593	69864.296875
183.010193	19653.630859
201.287796	12529.070312
202.873306	16015.139648
237.233398	12458.769531
285.098297	136388.5
334.37619	11337.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115254
PEPMASS=345.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Salicin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115254
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115254
SCANS=1147
50.6978	7895.259766
53.067799	8119.259766
54.814999	8515.870117
57.975498	62477.191406
58.888199	12086.509766
59.013599	14961460.0
59.1395	13663.959961
60.016998	116387.101562
61.988098	11592.320312
67.8526	8859.19043
71.013702	65153.980469
73.029297	23475.369141
85.029404	29873.130859
93.034302	2087549.0
94.037903	33689.421875
95.049698	18631.630859
101.0243	41486.53125
105.0345	44711.308594
113.024002	25043.109375
121.029503	11699390.0
122.032997	295495.59375
122.666801	28231.880859
123.044998	41436120.0
123.424896	33655.949219
124.048302	1046194.0
161.0457	73336.289062
173.503296	14853.459961
183.010605	12757.219727
285.098297	92988.046875
286.099792	11225.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115257
PEPMASS=345.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Salicin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115257
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115257
SCANS=1148
55.018902	11707.200195
57.975399	66838.859375
58.888802	22672.960938
59.013401	16599670.0
59.018799	529240.875
59.138699	24037.029297
59.971199	15473.110352
60.016899	116773.796875
71.013496	72698.007812
73.028999	17296.210938
83.012901	10557.330078
85.029099	41660.628906
93.034203	2376749.0
94.037598	50915.410156
95.049698	17815.580078
101.024002	47414.359375
105.034302	41960.839844
113.0242	22914.429688
120.663597	17871.210938
121.029297	13506750.0
121.3974	22806.640625
122.0327	333627.0
122.669403	61649.390625
123.0448	43290672.0
123.421799	60520.078125
124.048203	1156685.0
161.045502	63451.609375
183.011093	12921.110352
285.098206	101839.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115259
PEPMASS=345.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Salicin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115259
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115259
SCANS=1149
57.9753	58289.160156
58.888401	37117.359375
59.013401	16414070.0
59.041302	22921.669922
59.138802	47229.140625
59.971298	13215.169922
60.0168	134254.59375
61.987999	9104.540039
63.105099	10273.419922
64.523697	10963.910156
71.013496	61861.75
73.029503	12672.120117
77.039803	13978.900391
85.029198	26222.480469
93.034103	2347770.0
94.037498	48590.519531
101.024002	48763.039062
105.034203	44362.941406
113.024399	19499.960938
120.6623	29746.580078
121.029297	12657270.0
121.397697	31919.289062
122.0327	318117.59375
122.668701	107445.796875
123.0448	42773752.0
123.4226	103956.601562
124.048103	1110666.0
161.045395	55951.640625
183.0103	13716.769531
285.098785	52983.578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115261
PEPMASS=345.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Salicin - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115261
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115261
SCANS=1150
103.377502	20800.230469
121.021599	31067.740234
121.029503	466924.1875
123.045197	5828384.0
124.048401	221787.5
139.781693	29460.669922
190.634705	34960.800781
201.072205	77440.796875
201.289597	168184.90625
202.872406	170224.40625
283.777496	85501.65625
285.098389	41164152.0
286.101715	1831525.0
286.131989	34792.898438
286.428802	107006.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115264
PEPMASS=345.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Salicin - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115264
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115264
SCANS=1151
92.420303	29044.519531
93.036201	29970.470703
115.634003	35299.261719
121.029701	653075.625
121.038597	57630.691406
122.033997	34170.761719
123.045403	7622474.0
124.048698	280134.90625
173.485794	93094.4375
194.639999	43425.269531
201.071594	106093.296875
201.290695	74932.492188
202.870407	90597.929688
207.066696	57615.769531
285.0979	52781568.0
286.10141	2322675.0
286.137787	63632.328125
286.4263	66648.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115266
PEPMASS=345.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Salicin - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115266
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115266
SCANS=1152
95.307899	44652.359375
115.756401	42167.78125
118.7509	54069.859375
121.022499	43816.789062
121.029602	433866.3125
122.032799	46563.640625
123.045197	5994853.0
124.048698	216065.59375
134.780304	49307.609375
180.904495	56162.378906
201.071701	120377.0
201.288101	368038.40625
202.8741	360862.5
202.8936	66798.546875
283.773804	88677.4375
285.098511	46086240.0
286.101715	2131236.0
286.429901	122428.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115268
PEPMASS=345.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Salicin - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115268
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115268
SCANS=1153
94.746803	29341.169922
97.4785	32493.75
104.135498	32902.089844
121.029503	261324.703125
122.7332	52124.53125
123.045197	3803546.0
124.048401	127053.398438
156.811203	48626.589844
168.614105	50298.25
173.484802	94308.023438
197.744995	57502.101562
201.070801	91122.992188
201.286499	278541.40625
202.875	299132.6875
285.098511	29483820.0
286.101715	1412887.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115270
PEPMASS=345.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Salicin - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115270
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115270
SCANS=1154
121.029999	155420.296875
123.045403	1888707.0
124.048599	63724.21875
189.083694	39135.601562
190.679398	35721.980469
193.558899	41801.628906
201.071503	92505.398438
201.289505	111608.101562
202.872498	139191.40625
233.980103	35111.300781
285.0979	14132340.0
286.101196	693685.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115272
PEPMASS=228.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115272
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115272
SCANS=1155
52.097801	1092677.0
56.262402	910534.6875
57.528301	1033757.0
63.9622	11213290.0
63.966301	2825445.0
65.998802	2034973.0
79.9571	52857020.0
79.962997	7662723.0
102.035004	1750700.0
115.043198	1693946.0
134.835098	1203222.0
140.0504	3056914.0
142.873505	1273690.0
143.051193	1185316.0
145.0298	1688939.0
149.306198	1023478.0
157.053101	7046600.0
170.024704	209531808.0
170.042603	12282480.0
170.050293	6792994.0
171.031097	50059808.0
172.036499	4260100.0
173.519897	4737440.0
188.747803	1167753.0
202.101105	418.649994
206.003906	4040726.0
221.015198	180290208.0
221.041794	7484544.0
221.052795	5253231.0
222.018204	18702570.0
228.004898	125559800.0
228.032806	5055322.0
228.043594	3745158.0
228.506104	32121620.0
236.002502	1349772.0
262.234192	1255474.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115274
PEPMASS=228.506
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115274
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115274
SCANS=1156
50.0037	56646.300781
54.378201	46569.109375
63.958199	245942.59375
63.962101	6299358.0
63.9664	1328921.0
63.968498	203865.5
65.957901	220728.0
65.998596	946086.3125
66.002701	135303.90625
77.276497	48030.429688
79.951302	948559.625
79.957001	25700770.0
79.962898	3910581.0
79.965797	906238.875
80.956398	200927.59375
80.964996	196059.796875
81.952797	917483.875
81.958801	153693.703125
81.9617	210909.796875
100.967598	58652.558594
101.040001	67758.34375
102.0345	826259.625
103.038399	66755.539062
115.042397	612979.3125
140.050293	1416237.0
141.054504	99659.46875
142.029694	168734.5
142.042206	93587.648438
143.050003	240789.296875
144.045105	191795.203125
145.029205	489920.0
147.045807	101734.0
155.038101	98485.273438
157.052994	2939844.0
157.069	186297.703125
158.036896	510356.0
158.056305	353709.5
169.017807	106579.203125
170.024506	81356096.0
170.042404	4739947.0
170.049896	2644702.0
171.030807	20161710.0
171.050293	826214.0
171.057098	520536.6875
172.0354	1962169.0
172.057495	121165.601562
173.041107	79216.578125
173.519196	240307.5
194.003998	245379.59375
196.024597	74700.53125
206.004196	1882815.0
207.006302	233833.296875
208.000595	63897.910156
220.007294	256162.5
221.014893	63030300.0
221.041702	2485749.0
221.052902	1758896.0
222.018097	7137684.0
222.044693	307340.09375
222.056198	179559.40625
223.011398	2333699.0
228.0047	39303020.0
228.032394	1529798.0
228.043793	1089944.0
228.506104	10645530.0
228.533905	452279.5
228.545807	286241.3125
229.003693	4871477.0
229.033493	97536.25
229.044006	162440.296875
236.001801	590950.1875
237.003403	65017.089844
243.501205	62566.460938
347.038086	163036.203125
376.051514	74240.148438
377.305298	57733.261719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115277
PEPMASS=228.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115277
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115277
SCANS=1157
57.6544	1174826.0
58.679401	1004021.0
63.9622	12641050.0
63.966301	2308500.0
65.457901	1109653.0
72.25	1083506.0
74.970001	1129955.0
76.127403	1310960.0
79.9571	55077660.0
79.962997	8278076.0
115.912003	1430479.0
123.710999	1073169.0
140.050903	2854294.0
157.052902	5801794.0
158.037506	2340170.0
170.024704	204645696.0
170.042603	11901040.0
170.050293	6838463.0
171.031204	48634280.0
172.037598	2706175.0
202.101395	356.75
206.004303	4974610.0
221.015198	180404992.0
221.041901	8600853.0
222.018204	15018000.0
228.004898	136588704.0
228.032394	5524196.0
228.043701	3811777.0
228.506302	31540800.0
236.002594	2021389.0
430.845306	1265039.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115279
PEPMASS=228.506
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115279
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115279
SCANS=1158
52.451	55519.28125
62.466	53927.550781
63.958199	258884.5
63.962101	6879169.0
63.9664	1459312.0
63.9687	295535.0
64.574303	57380.621094
65.957901	241042.09375
65.998596	876444.0
79.951302	944008.3125
79.9571	27227400.0
79.962997	4152710.0
79.965897	1006466.0
80.956398	196380.203125
80.965202	318584.90625
81.952797	994114.8125
81.958801	164465.296875
81.962196	165241.09375
101.039902	75844.679688
102.034599	842010.375
103.038101	68115.4375
115.042503	604527.8125
116.027298	68501.851562
140.0504	1522881.0
141.054306	126953.5
142.029907	96396.109375
143.049896	279386.59375
144.045303	315925.8125
145.029205	576607.5
146.221497	92050.046875
146.241806	78681.203125
147.045807	114171.703125
155.038696	83742.039062
157.052994	3303152.0
158.037201	622740.125
158.056107	296472.1875
170.024597	85605376.0
170.042496	4843456.0
170.050003	2918019.0
171.030899	20960100.0
171.050507	838165.625
171.057297	588102.1875
172.035507	1798492.0
173.039093	163852.296875
188.026901	95682.046875
192.996399	73834.53125
194.004105	297994.90625
206.004303	1926392.0
207.008606	237041.5
208.001297	66063.273438
220.007401	277924.6875
221.015106	66985888.0
221.041901	2637039.0
221.053101	1912044.0
222.018097	7527393.0
222.044601	326941.09375
222.055695	240922.0
223.011703	2347862.0
228.004898	40158992.0
228.032593	1507534.0
228.043793	1123625.0
228.506195	10810350.0
228.534103	415804.1875
228.545593	295659.6875
229.004105	4950622.0
236.002197	586462.8125
237.005997	104227.5
283.078796	76001.382812
347.0383	226097.796875
374.955688	63247.179688
388.007385	59344.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115281
PEPMASS=228.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115281
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115281
SCANS=1159
57.672298	922520.625
58.0457	894123.8125
63.962101	13630320.0
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65.4039	897931.8125
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79.9571	54467640.0
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80.956902	956658.625
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115.043098	1508058.0
140.0504	3436232.0
145.190506	992685.875
157.052994	7948652.0
170.024704	211735200.0
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171.031296	52542620.0
171.050705	2655462.0
172.036407	5408691.0
173.522293	1762625.0
202.101105	359.73999
206.004105	5138461.0
220.005905	1050622.0
221.015106	182136992.0
221.041794	7218849.0
221.053101	5289371.0
222.018204	19272090.0
228.004898	146322896.0
228.032501	5508829.0
228.044098	4450240.0
228.506104	36377120.0
236.003006	1333865.0
242.248001	941428.3125
327.639709	998161.6875
331.852112	1044208.0
433.866211	1100662.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115283
PEPMASS=228.506
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115283
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115283
SCANS=1160
50.003899	61082.019531
63.958099	253581.5
63.9622	6876909.0
63.966499	1443250.0
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65.957901	188671.40625
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65.998596	798131.625
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81.952904	998690.6875
81.9589	158956.0
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101.040604	112410.796875
102.034698	832695.1875
103.038696	61030.101562
115.042603	558472.6875
133.289398	58164.910156
140.0504	1399566.0
141.054092	98153.0625
142.031006	70210.382812
143.050201	301080.8125
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155.038895	92076.367188
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157.069199	197282.796875
158.037399	441909.1875
158.056396	307373.3125
159.041	67071.023438
169.017105	99763.546875
170.024704	80757440.0
170.042603	4634476.0
170.050095	2677906.0
171.031097	19981350.0
171.050598	836670.625
171.057495	514927.5
172.035599	1784320.0
173.038895	181792.703125
188.027206	164847.296875
194.004395	285826.1875
196.024994	78888.570312
206.004303	1914565.0
207.007507	252164.59375
208.000595	68655.671875
218.934494	59521.699219
220.007706	238300.296875
221.015198	64450000.0
221.041901	2523928.0
221.053299	1842194.0
222.018295	7332252.0
222.044907	326543.40625
222.056702	196877.203125
223.011993	2216727.0
227.501999	96785.59375
228.005005	39872780.0
228.032501	1513574.0
228.044098	1147714.0
228.506393	11183060.0
228.534103	467546.3125
228.545898	288622.0
229.004105	4771503.0
229.034302	138586.0
236.002502	458393.8125
237.005493	104850.601562
347.039093	236604.0
448.687286	58712.609375
465.478394	69195.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115286
PEPMASS=228.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115286
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115286
SCANS=1161
51.124199	1033473.0
58.4091	1172667.0
60.388699	1141681.0
63.9622	13412510.0
63.9664	2837782.0
65.998802	1288486.0
79.9571	48321480.0
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140.050293	3186195.0
157.053299	5864433.0
160.949997	1163127.0
170.024597	186669792.0
170.042496	10264530.0
170.050293	6772668.0
171.031097	41493720.0
172.036896	3443190.0
195.734802	1400649.0
202.101303	389.029999
206.003906	4119927.0
221.015198	155883600.0
221.041901	5859209.0
221.052902	4221686.0
222.018097	14074930.0
228.004807	113863400.0
228.032303	4527847.0
228.506195	25484580.0
262.710602	1179937.0
438.126587	1480715.0
439.806213	1278392.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115287
PEPMASS=228.506
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115287
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115287
SCANS=1162
63.958199	247347.5
63.9622	6330867.0
63.9664	1297276.0
63.9687	258651.703125
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65.998703	848211.3125
66.002701	75287.539062
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101.039902	127698.796875
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115.042503	603934.875
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170.042496	4597047.0
170.050003	2768617.0
171.030899	21059960.0
171.0504	794495.875
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172.0354	2016590.0
173.039795	119583.601562
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188.026794	250685.59375
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206.004303	1761982.0
207.008698	225902.5
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222.018204	7435732.0
222.0448	300872.5
222.056305	190032.296875
223.011703	2492009.0
227.502502	67575.648438
228.004898	41769320.0
228.032501	1586213.0
228.044006	1152731.0
228.506195	11253680.0
228.533905	463910.5
228.546204	323324.40625
229.004105	5000688.0
234.995895	84498.023438
236.002106	583138.0
251.656998	57384.839844
347.039215	205459.5
455.680603	75091.078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115290
PEPMASS=228.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115290
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115290
SCANS=1163
52.307701	1271856.0
59.790798	1252732.0
62.547798	1101150.0
63.9622	12653390.0
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65.999001	1299959.0
79.796501	1290146.0
79.9571	55571000.0
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102.034798	2165483.0
136.564896	1162894.0
140.051407	2592650.0
145.029007	1465648.0
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170.024704	203536800.0
170.042603	10970740.0
170.050293	6852526.0
171.031006	46282080.0
172.036896	4231833.0
202.101196	316.899994
206.003906	4027828.0
221.015198	174022000.0
221.042007	6778713.0
221.053207	5083892.0
222.018097	20184800.0
228.004898	119108800.0
228.032394	4680642.0
228.506195	25076880.0
275.0755	1274961.0
304.954315	1181257.0
307.733398	1467122.0
383.283997	1235128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115292
PEPMASS=228.506
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115292
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115292
SCANS=1164
57.432499	57883.929688
63.958199	252253.703125
63.9622	6675638.0
63.966499	1372085.0
63.9687	287035.40625
65.958	259454.296875
65.998703	834296.3125
66.0028	93960.179688
79.951401	964621.375
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79.966003	977952.1875
80.956398	187098.59375
80.965103	260345.40625
81.953003	922699.375
81.9589	143691.703125
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101.040398	97374.140625
102.034698	944616.125
103.038803	61731.210938
115.042603	606096.625
129.034302	113690.703125
140.050507	1586451.0
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143.049896	299148.1875
144.045502	258789.296875
145.029297	524498.3125
146.219894	83548.148438
146.239899	96016.648438
147.046295	92802.132812
157.053207	3220765.0
157.069	239626.90625
158.037292	525209.625
158.056595	336814.09375
159.042297	79703.117188
169.016998	106831.296875
170.024796	81926384.0
170.042603	4685835.0
170.050201	2709998.0
171.031097	19980900.0
171.050598	795427.6875
171.057495	525274.375
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173.041199	126411.203125
188.026505	95927.382812
192.995804	57436.789062
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206.004501	1676295.0
207.008896	276919.3125
210.255005	58933.789062
220.007904	235419.203125
221.015305	63868440.0
221.042007	2502761.0
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222.018402	7233692.0
222.044907	297062.0
222.056	216782.796875
223.011902	2356263.0
228.005096	41563780.0
228.032593	1580884.0
228.044403	1106885.0
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228.546997	345157.8125
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229.0336	120865.796875
229.044601	79108.953125
234.995407	77313.507812
236.002594	581405.375
237.006393	92177.921875
347.039307	162829.0
348.046387	98758.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115295
PEPMASS=228.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115295
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115295
SCANS=1165
58.396999	177427.0
65.999001	196178.796875
79.957199	5009566.0
93.570297	150503.796875
129.847	198452.09375
143.049606	327661.5
169.397797	172326.40625
170.024704	52144180.0
170.414902	244530.5
171.032303	95831128.0
172.035797	7562815.0
188.026596	1044247.0
196.023697	197702.0
201.070206	315505.90625
201.287598	1062663.0
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206.004501	591403.625
220.007095	889884.3125
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221.015106	185755696.0
221.925003	551884.375
222.018097	17502550.0
223.0112	572076.625
236.002197	696270.875
347.039093	1597273.0
348.041107	449054.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115297
PEPMASS=228.506
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115297
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115297
SCANS=1166
63.963299	9886.379883
65.999199	41247.449219
67.727402	8195.580078
79.957298	569200.875
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141.059692	15651.459961
143.050705	22036.349609
157.053497	19529.480469
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171.647903	28173.189453
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173.037994	119331.898438
188.026306	98158.671875
188.526901	35066.480469
196.023804	25978.779297
196.525894	10262.629883
201.290405	18591.699219
202.869904	17065.75
206.004501	68876.28125
207.011505	54357.660156
220.007599	95317.492188
220.116104	47610.5
221.015106	24596010.0
221.919693	44370.351562
222.018005	4070670.0
223.011795	967469.5
228.004898	572416.6875
228.056503	31900.939453
228.506195	1969362.0
229.003998	13214860.0
229.504807	383087.3125
229.957199	27807.919922
234.994507	61899.191406
236.001801	113498.0
237.0047	19322.490234
347.039093	223715.0
348.042603	90637.546875
349.039612	25220.060547
376.054413	14990.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115299
PEPMASS=228.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115299
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115299
SCANS=1167
57.993999	451142.8125
79.957397	10334790.0
170.024796	91142552.0
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172.035904	16866970.0
188.026596	1557573.0
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201.289001	1772236.0
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220.112305	666498.875
221.015106	330736704.0
221.923203	766148.8125
222.018097	33616300.0
236.001999	1610159.0
347.037994	3648326.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115300
PEPMASS=228.506
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115300
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115300
SCANS=1168
65.999199	94242.851562
69.689201	24431.539062
77.357399	21683.439453
79.957298	1546129.0
81.953201	41277.53125
140.051498	35727.019531
141.060303	29406.259766
143.050598	34441.988281
154.136505	25765.490234
157.053696	42441.699219
158.0383	28113.970703
170.024704	19540010.0
170.414398	34591.101562
171.032104	38527300.0
171.651993	37926.289062
172.035599	4798459.0
173.037994	211582.40625
188.026199	287103.8125
188.527405	73577.59375
196.023804	69940.65625
196.527298	38501.890625
201.069595	34904.21875
206.004593	191861.296875
207.011002	121425.703125
220.007095	261255.203125
220.107193	80939.617188
221.015106	65525040.0
222.018005	9634257.0
223.011703	1794012.0
228.004898	1248857.0
228.044998	43160.53125
228.506302	7028266.0
229.004105	32852210.0
229.504807	518470.09375
234.994507	124401.703125
236.001801	329507.3125
237.004196	39710.980469
347.03891	537383.125
348.042999	165959.5
349.04071	33672.351562
376.053192	44023.078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115302
PEPMASS=228.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115302
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115302
SCANS=1169
62.040001	752854.875
66.151398	692895.8125
76.1371	857400.625
79.953003	884299.3125
79.957199	9230056.0
170.024704	79358528.0
171.032394	151431296.0
172.035797	14266710.0
173.501801	1618405.0
188.026703	1175400.0
201.070496	1355142.0
201.289795	2563907.0
202.872604	2271770.0
220.007706	1289288.0
221.015198	298486112.0
222.018204	30698860.0
223.009293	1083564.0
236.003601	1689268.0
347.038208	2835637.0
424.096313	1048478.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115304
PEPMASS=228.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115304
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115304
SCANS=1170
64.0895	880222.875
65.385399	852075.125
65.999199	1269747.0
79.957298	11867530.0
79.962898	1240927.0
81.325897	889915.625
92.273697	873756.125
108.305397	813021.0
170.024704	131384200.0
170.042496	7729270.0
170.050293	4228721.0
171.032196	197114496.0
171.050705	10731060.0
171.057999	5768531.0
172.035797	17936370.0
173.521805	1678707.0
176.411301	910947.875
188.026794	2362504.0
188.527405	1157687.0
202.101593	513.059998
206.005005	1174698.0
220.008301	2275419.0
221.015198	422393216.0
221.041794	17244670.0
221.053101	12029580.0
222.018097	42504928.0
228.002899	835059.1875
236.003098	1157144.0
347.039703	2431895.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115307
PEPMASS=228.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115307
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115307
SCANS=1171
67.767303	1468773.0
79.957298	11990810.0
79.962799	1890705.0
108.376801	1389710.0
146.225296	1624142.0
170.024704	150787392.0
170.042496	8385168.0
170.049896	4559645.0
171.032303	229091600.0
171.050598	11809950.0
171.058197	7430053.0
172.035797	20624080.0
173.498505	7418966.0
188.027405	2092564.0
202.101105	591.530029
202.111404	3955250.0
206.0047	1483678.0
220.007904	1990765.0
221.015198	500703008.0
221.041794	20299210.0
221.053299	14475610.0
222.018204	44810820.0
347.038513	4420376.0
382.213196	1265691.0
441.980499	1371546.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115310
PEPMASS=228.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115310
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115310
SCANS=1172
79.957397	11957830.0
79.962799	2884018.0
98.244499	1637179.0
101.372101	1467998.0
104.6614	1322101.0
138.8479	1417514.0
170.024704	150714800.0
170.042603	8889237.0
171.032303	238809104.0
171.050598	12943030.0
171.057907	7345731.0
172.035507	20115430.0
202.101196	668.599976
202.111404	4412634.0
206.004501	1716383.0
220.007904	2010249.0
221.015198	502938912.0
221.041702	19618860.0
221.053101	14407020.0
222.018204	42261740.0
347.039795	2901026.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115312
PEPMASS=228.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115312
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115312
SCANS=1173
60.099201	1348130.0
65.9991	1497884.0
73.883797	1417858.0
79.957397	11721230.0
79.962898	2183524.0
90.853897	1608762.0
112.931503	1375442.0
135.597595	1524169.0
146.221695	1530707.0
170.024704	133290000.0
170.042297	7501244.0
171.032196	216902208.0
171.050705	12602170.0
171.057907	6222550.0
172.035797	17991330.0
202.101303	724.159973
220.005798	1664216.0
221.015198	447206304.0
221.041794	19992830.0
221.052704	13133160.0
222.018295	44972600.0
347.037598	4644099.0
435.186707	1459184.0
442.838593	1599525.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115317
PEPMASS=228.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115317
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115317
SCANS=1174
55.647202	156377.5
63.9622	4105800.0
65.998703	325200.6875
79.487602	195571.5
79.9571	15544120.0
102.034599	413948.8125
115.042702	296820.5
140.0504	621585.625
143.050003	233412.40625
145.029999	219524.40625
157.053406	1744117.0
158.037903	414357.59375
170.024704	52495780.0
171.031097	12876670.0
172.037003	915128.875
173.504303	541254.875
201.070801	521942.5
201.291107	451243.09375
202.871902	451249.3125
206.004196	1194841.0
220.007706	247680.90625
221.015198	54402220.0
221.995102	260720.796875
222.018097	5838552.0
228.004807	32191290.0
228.506195	8504292.0
236.003006	359405.90625
347.040497	429741.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115320
PEPMASS=228.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115320
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115320
SCANS=1175
63.9622	5120093.0
65.998802	643401.125
79.957199	17962550.0
93.757698	218364.796875
102.034302	479065.3125
115.042702	556908.625
128.491898	274006.1875
140.050797	778152.875
145.029099	476464.3125
146.496994	295585.09375
157.053604	2069832.0
170.024704	63979500.0
171.031403	16813850.0
172.036804	1715820.0
201.071793	323332.90625
201.289093	921840.8125
202.873398	1041182.0
206.004593	1286827.0
221.015198	68835648.0
221.994995	326502.5
222.018204	7530657.0
228.004807	40357860.0
228.506302	9978364.0
229.003494	783929.125
236.003006	636723.8125
347.0401	290849.5
431.695496	274671.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115322
PEPMASS=228.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115322
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115322
SCANS=1176
63.808102	311719.09375
63.9622	6146252.0
65.998299	422049.3125
73.620102	333171.5
79.9571	22606630.0
80.965202	374743.6875
102.034401	687389.5
115.0429	411169.09375
138.100906	307944.5
140.050201	1165131.0
142.7836	344905.8125
145.029495	435211.59375
157.053604	2333635.0
158.037292	413015.5
170.024704	78595960.0
170.499405	335253.90625
171.031296	19280680.0
172.036499	1825804.0
173.507202	529884.6875
194.003693	427865.40625
201.071793	387009.8125
201.289703	1007006.0
202.873306	892440.625
206.004196	1945065.0
221.015198	86580848.0
222.018097	8659877.0
228.004807	52140300.0
228.506302	12597210.0
228.532303	632462.5
229.003403	384075.8125
236.002106	696722.125
347.035614	450249.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115325
PEPMASS=228.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115325
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115325
SCANS=1177
50.6404	454697.3125
54.578499	542365.375
63.9622	8747899.0
65.998703	916052.875
79.957199	36083928.0
102.035202	1136597.0
123.870003	420289.90625
140.050797	1581000.0
145.029404	620348.875
157.053497	3631228.0
158.039001	618216.5
170.024704	114916704.0
171.031204	29206940.0
172.036804	2397133.0
201.072098	1116904.0
201.284393	514857.3125
202.878296	880499.125
206.004807	2982522.0
207.011307	644024.1875
220.007095	740186.0
221.015198	121083400.0
222.018204	12696990.0
228.004807	64742980.0
228.506302	13598940.0
236.003906	896123.3125
284.029205	520907.09375
347.038391	863860.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115328
PEPMASS=228.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carmoisine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])/N=N/c3cc(c4ccccc4c3O)S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
INCHIAUX=YSVBPNGJESBVRM-ZPZFBZIMSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115328
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115328
SCANS=1178
63.962399	11861850.0
65.335403	579364.375
65.998596	1305750.0
68.867302	584845.125
79.957298	48803240.0
91.745796	740961.8125
102.034599	1215982.0
102.401901	569922.3125
125.095497	588933.125
140.050598	2500937.0
143.0504	657303.875
145.029297	1461297.0
157.053497	4883613.0
170.024796	161941200.0
171.031296	38654928.0
172.036407	4120044.0
173.506302	1116486.0
194.003403	614312.0
201.288406	2120655.0
202.873901	2248675.0
206.004395	4180320.0
221.015106	167621200.0
222.018204	18007800.0
228.004593	97995600.0
228.505997	23502460.0
228.531693	1310286.0
236.002106	999630.0
268.153412	644565.3125
347.036102	1332353.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115330
PEPMASS=498.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Taurodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115330
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115330
SCANS=1179
52.0448	1093884.0
78.656403	1117993.0
79.9571	14416070.0
79.962799	1851320.0
80.964897	6416606.0
80.970802	1879740.0
106.980598	18251280.0
124.007103	29039460.0
124.018402	2511868.0
133.090195	1145210.0
173.518906	6815699.0
202.100998	484.390015
286.912903	1308697.0
498.289612	59933720.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115332
PEPMASS=498.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Taurodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115332
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115332
SCANS=1180
51.202499	1176199.0
58.491299	1210169.0
64.651199	1088872.0
74.405403	1191850.0
79.957001	16922680.0
79.9627	2333110.0
80.964798	10214760.0
103.855598	1062402.0
106.980598	22329440.0
110.5364	1417424.0
124.007103	35458740.0
124.018204	3359441.0
173.522095	3163299.0
245.866302	1029546.0
372.47049	1330079.0
478.163208	1154166.0
498.2901	58709512.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115335
PEPMASS=498.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Taurodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115335
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115335
SCANS=1181
78.289803	1200039.0
79.9571	18102420.0
79.962898	2915201.0
80.964996	6925273.0
84.523499	1082169.0
106.135597	1172490.0
106.980598	20862980.0
106.9897	2803563.0
116.881897	1101781.0
124.007202	31045850.0
124.018204	3116767.0
130.825394	1296444.0
150.819794	1044139.0
162.848206	1060130.0
173.498901	7203283.0
202.101395	485.200012
395.058807	1112021.0
406.969299	1210250.0
426.341309	1381666.0
498.2901	53504760.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115339
PEPMASS=498.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Taurodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115339
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115339
SCANS=1182
79.9571	14168790.0
79.962799	2109756.0
80.964996	6801924.0
80.970901	1930714.0
106.980598	16903860.0
106.989403	1878331.0
124.007103	24968960.0
124.018303	2624726.0
142.992096	952075.375
173.521698	4085924.0
202.101395	427.290009
238.525604	1387459.0
374.264587	1173824.0
498.289886	51105808.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115341
PEPMASS=498.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Taurodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115341
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115341
SCANS=1183
55.757401	987483.1875
61.824501	907807.1875
79.9571	14482090.0
79.962799	2396929.0
80.964897	6762450.0
80.970703	1859644.0
106.980499	15419290.0
106.989403	1385964.0
124.007103	27199480.0
124.018204	2300139.0
141.787796	1060867.0
157.144302	918645.875
160.880493	968030.3125
173.524902	2003650.0
202.101303	378.890015
231.585007	905294.3125
493.216888	1255770.0
498.289307	55873080.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115344
PEPMASS=498.29
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Taurodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115344
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115344
SCANS=1184
75.425598	34312.53125
79.394096	28024.509766
79.562302	31107.769531
79.957199	6391894.0
80.964996	2898266.0
81.026802	35126.921875
82.544403	27842.070312
94.980698	243779.796875
106.980797	6855969.0
107.982498	34402.679688
109.962799	32422.330078
124.007301	10722790.0
125.010597	67509.023438
141.105698	33353.109375
150.9944	55802.671875
165.010101	74591.546875
173.139008	34434.410156
201.287598	54078.289062
202.872406	51725.980469
215.156097	37699.230469
228.003693	61942.871094
231.392899	32362.349609
355.264587	511183.3125
371.257812	49428.789062
372.299011	43545.449219
373.278992	55082.050781
402.297485	72432.609375
404.315887	36451.050781
414.300812	149446.796875
416.317993	64331.25
434.335205	42925.980469
495.235809	139444.703125
496.283203	43858.660156
498.28949	82458760.0
499.292603	9643018.0
499.719788	46904.730469
501.372711	124664.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115346
PEPMASS=498.29
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Taurodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115346
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115346
SCANS=1185
64.9702	53685.5
67.697502	33329.109375
70.824799	27566.970703
75.425598	47602.941406
79.957199	4956742.0
80.964996	2339351.0
80.970703	71081.453125
80.973099	44849.558594
86.024902	41742.738281
94.980698	235632.09375
106.980797	5601792.0
107.984596	28896.060547
110.625603	34079.75
120.7967	26192.980469
124.007401	8319328.0
124.991402	35240.660156
125.010803	60534.558594
150.994507	52389.78125
165.011093	51600.96875
201.070297	39259.480469
201.290405	79395.882812
202.872696	81436.34375
223.642303	33168.78125
228.006393	31980.050781
345.279297	30610.949219
353.252411	36018.46875
355.264496	392816.40625
356.267395	55904.699219
371.25769	37131.261719
372.293915	34320.660156
373.276093	50340.640625
402.299286	40951.550781
404.315613	39692.160156
414.300507	114951.601562
416.318207	77853.109375
434.333008	37925.210938
480.270508	38856.148438
495.242096	184030.59375
498.289093	74437608.0
499.292206	8612181.0
501.36319	174152.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115349
PEPMASS=498.29
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Taurodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115349
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115349
SCANS=1186
52.0522	26140.189453
64.9701	50461.878906
72.880096	24296.070312
75.426102	26878.019531
79.957199	6121482.0
80.964996	2716742.0
80.9701	42821.460938
81.306099	28408.220703
87.514702	28822.970703
94.980598	272382.6875
104.376999	26937.019531
106.980797	6597989.0
124.007301	10357810.0
125.010101	95442.453125
146.985001	29261.869141
150.994797	44257.839844
165.0103	76627.4375
201.072098	30221.189453
201.291794	81059.78125
202.871201	91549.75
228.004898	39278.980469
355.264587	442796.8125
356.267792	53658.460938
371.258514	43530.570312
372.295502	49681.351562
373.279114	61333.691406
390.300293	37016.308594
402.302002	57647.050781
414.300812	149440.703125
416.313995	61441.148438
480.271912	32162.580078
495.24411	202455.59375
498.289307	76319048.0
499.292206	8807366.0
501.362091	181847.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115351
PEPMASS=498.29
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Taurodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115351
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115351
SCANS=1187
64.9701	27933.289062
69.149101	23356.919922
75.425697	28157.349609
75.745003	23420.990234
79.957199	6263045.0
80.964996	2915757.0
80.970001	42943.78125
82.274002	23429.300781
83.905899	26643.160156
83.912903	24014.210938
86.024498	28225.919922
94.980698	242881.796875
106.980797	6611403.0
124.007301	10332600.0
124.991302	34937.320312
125.009804	57361.738281
150.9944	72368.859375
165.009995	90860.03125
173.484695	72132.0625
191.237	26299.75
201.289398	36934.78125
202.874298	49474.789062
228.003601	43269.511719
251.628403	31576.339844
281.747711	25615.609375
325.251312	34931.960938
345.275696	30182.919922
355.264404	489518.1875
356.268005	53925.390625
372.292999	44749.78125
373.276093	73505.148438
402.30069	72445.539062
414.300812	159984.90625
416.319885	74735.726562
434.330688	61144.199219
480.286011	32134.529297
495.227203	100423.601562
496.280609	35209.648438
498.289307	72467000.0
499.292206	8452694.0
499.458008	47012.289062
500.148712	33532.390625
501.379211	107495.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115353
PEPMASS=498.29
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Taurodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115353
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115353
SCANS=1188
58.0298	23606.460938
64.9702	31244.599609
79.957199	6065269.0
80.765297	26248.339844
80.964996	2845416.0
94.980598	219717.59375
106.980797	6471040.0
107.984497	27854.410156
124.007301	9837300.0
125.010201	78571.476562
142.538406	22477.320312
150.9944	49349.390625
165.009705	75881.609375
173.482101	49109.941406
199.768799	25015.439453
201.293793	31005.160156
202.869095	23308.820312
213.146698	24174.400391
219.519608	28494.150391
228.005493	22169.529297
297.219696	25853.970703
325.253204	35775.949219
345.277191	26851.509766
355.264313	418279.3125
356.270599	31958.300781
370.275513	37466.148438
371.259094	53526.699219
372.293793	45447.378906
373.273712	68143.96875
374.280914	26555.960938
388.2854	34664.5
402.301605	71035.476562
414.301697	121480.398438
416.318695	33261.300781
434.327515	24529.480469
480.277802	45262.398438
495.251892	53166.789062
496.275208	37261.289062
498.289307	58712600.0
499.292206	7033696.0
499.459686	30740.519531
501.352295	57111.171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115356
PEPMASS=498.29
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Taurodeoxycholic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=AWDRATDZQPNJFN-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115356
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115356
SCANS=1189
132.765305	7985.149902
231.012207	25559.419922
231.036606	12520.129883
297.220886	18832.519531
325.251709	27788.210938
353.256592	22118.990234
355.265289	659986.6875
370.276306	18982.189453
371.26001	42164.800781
372.2966	23064.689453
373.275909	61959.910156
388.286591	23081.560547
398.305786	22612.839844
402.301788	45317.890625
404.314911	24149.060547
414.302704	191861.90625
416.318787	90842.140625
418.209412	17664.849609
434.330994	56405.089844
480.280212	78373.351562
482.256989	17317.419922
496.2789	50493.21875
498.291687	58858048.0
499.293488	8661939.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115359
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Itaconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
INCHIAUX=LVHBHZANLOWSRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115359
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115359
SCANS=1190
59.169102	40673.269531
85.022797	1385213.0
85.029198	38670528.0
85.035698	5274502.0
85.038696	1342246.0
129.019196	3911294.0
129.031006	280331.8125
129.036407	141896.296875
173.517197	145103.703125
202.100998	259.019989
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115361
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Itaconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
INCHIAUX=LVHBHZANLOWSRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115361
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115361
SCANS=1191
53.556301	81913.796875
55.0107	85196.679688
55.972198	74612.96875
83.514198	78426.148438
84.9758	82379.59375
85.022903	1650353.0
85.029198	44865888.0
85.035698	6231734.0
85.038696	1545882.0
96.306702	87840.867188
111.440399	75784.796875
129.019196	4631737.0
129.031097	345825.5
158.170807	85817.34375
189.173492	82914.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115364
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Itaconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
INCHIAUX=LVHBHZANLOWSRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115364
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115364
SCANS=1192
53.677101	99643.203125
58.013	104240.601562
69.3974	91429.929688
83.0476	113395.296875
84.982903	124126.296875
85.022797	1587105.0
85.029198	43206880.0
85.035698	6135442.0
85.038803	1513767.0
129.019104	4322272.0
129.031097	323785.3125
149.519501	113362.101562
202.101303	234.770004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115366
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Itaconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
INCHIAUX=LVHBHZANLOWSRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115366
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115366
SCANS=1193
67.454102	96618.101562
72.856598	94304.578125
85.022797	1114669.0
85.029198	31079260.0
85.035698	4329067.0
85.038803	1103333.0
129.019104	2899399.0
136.997894	85177.40625
160.830307	97674.992188
173.5186	323087.8125
202.101395	300.929993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115369
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Itaconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
INCHIAUX=LVHBHZANLOWSRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115369
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115369
SCANS=1194
56.188499	60355.378906
58.936798	62170.25
85.022797	647877.625
85.029198	18456670.0
85.035698	2497950.0
85.038696	662102.8125
101.058296	71459.898438
129.019104	1892786.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115371
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Itaconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
INCHIAUX=LVHBHZANLOWSRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115371
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115371
SCANS=1195
55.2794	8233.660156
56.669899	9170.860352
57.591301	8233.200195
84.8144	28744.849609
85.029297	20889130.0
85.245003	26360.210938
126.883301	8766.639648
129.019394	1426779.0
198.243393	7713.439941
201.070999	13925.320312
201.291504	17164.539062
202.871094	15186.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115374
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Itaconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
INCHIAUX=LVHBHZANLOWSRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115374
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115374
SCANS=1196
84.813202	37708.808594
85.029099	21260280.0
85.245697	35282.5
96.007202	10581.150391
120.4804	9129.349609
129.019196	1490803.0
201.071304	8936.44043
201.2892	20281.669922
202.873596	24830.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115376
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Itaconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
INCHIAUX=LVHBHZANLOWSRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115376
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115376
SCANS=1197
55.244099	46775.941406
85.029297	25858340.0
129.019394	1862849.0
129.423996	55499.359375
201.289703	126430.203125
202.871796	165797.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115379
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Itaconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
INCHIAUX=LVHBHZANLOWSRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115379
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115379
SCANS=1198
50.9328	7815.049805
84.814102	34793.359375
85.029099	16375390.0
85.244698	28234.880859
85.250099	8519.30957
129.019196	1177003.0
173.487503	9513.469727
174.120102	7538.709961
190.900604	8014.169922
195.518005	8733.540039
201.071503	10924.469727
201.292999	26969.279297
202.8694	26389.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115381
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Itaconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
INCHIAUX=LVHBHZANLOWSRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115381
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115381
SCANS=1199
64.758598	8650.099609
84.814201	24097.759766
85.029099	12409280.0
85.244598	25057.550781
104.5811	8982.269531
111.008598	8536.700195
129.019196	850256.8125
131.535706	8038.569824
134.937897	7834.899902
141.987503	9210.240234
173.483307	16647.5
189.514496	7959.100098
201.292801	33431.910156
202.869797	27137.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115384
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Itaconic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
INCHIAUX=LVHBHZANLOWSRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115384
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115384
SCANS=1200
84.814003	34127.511719
85.029099	15223190.0
85.244904	36457.839844
118.257301	8251.259766
173.501404	12153.110352
201.291306	29689.050781
202.870697	33056.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115386
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Itaconic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
INCHIAUX=LVHBHZANLOWSRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115386
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115386
SCANS=1201
84.813499	18312.609375
85.029099	24382650.0
85.245499	21221.429688
128.795502	8911.120117
129.019196	39172.660156
201.070297	10696.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115389
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Itaconic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
INCHIAUX=LVHBHZANLOWSRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115389
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115389
SCANS=1202
57.7211	8153.299805
61.093498	7492.919922
84.813004	41303.828125
85.029099	24318280.0
85.245796	42461.789062
93.437401	10037.610352
112.383499	9648.919922
129.018997	23631.369141
201.070801	12491.80957
201.289093	18919.919922
202.873795	20733.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115392
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(S)-(alpha)-2-Hydroxyisocaproic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115392
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115392
SCANS=1203
51.023998	337622.40625
56.984501	343044.0
67.018997	495115.59375
69.034302	26038540.0
69.039101	4586745.0
83.0504	727514.125
85.059196	3564681.0
85.065598	105112600.0
85.072098	14132170.0
85.075203	3654562.0
85.113098	333558.6875
100.933998	696646.625
113.060699	3076535.0
120.783096	316900.3125
123.975502	303671.3125
129.055496	2146784.0
131.071198	110608704.0
131.083405	8252323.0
131.088806	3601191.0
159.697006	299033.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115394
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(S)-(alpha)-2-Hydroxyisocaproic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115394
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115394
SCANS=1204
54.896099	497859.6875
67.018799	510842.90625
67.675697	445173.09375
69.034401	29807600.0
69.039101	5100675.0
69.041496	1041413.0
83.0504	546612.1875
85.059196	4117969.0
85.065598	122119400.0
85.072098	16910720.0
85.075203	4407956.0
95.391098	555597.0
100.933601	937949.375
113.0606	4510783.0
129.055405	2146222.0
131.071198	135298096.0
131.083405	10171750.0
131.088699	4370929.0
135.427902	444731.5
140.089493	515139.0
162.291397	484267.6875
197.738297	565548.8125
202.100906	291.160004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115396
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(S)-(alpha)-2-Hydroxyisocaproic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115396
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115396
SCANS=1205
50.350899	597726.0
69.034302	26783820.0
69.039101	4747285.0
83.154999	631994.875
85.059196	3460939.0
85.065598	105594304.0
85.072098	14684980.0
85.075203	3752877.0
100.933899	609114.0
102.663498	632387.375
113.060501	3495336.0
128.788101	610744.1875
129.055603	1683280.0
131.071106	119426400.0
131.083405	9443614.0
131.088898	3750006.0
173.497894	743149.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115399
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(S)-(alpha)-2-Hydroxyisocaproic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115399
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115399
SCANS=1206
53.270199	571036.1875
64.605499	521520.59375
69.034401	18818510.0
69.039101	3081221.0
85.059196	2893180.0
85.065598	83229792.0
85.072098	11171010.0
85.075203	2793421.0
89.941902	529677.375
100.934196	674338.625
113.060699	2206997.0
129.055893	1669235.0
131.071198	99826304.0
131.083405	7497759.0
131.088898	3461088.0
163.210297	699491.3125
173.498901	819611.625
190.309601	542311.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115401
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(S)-(alpha)-2-Hydroxyisocaproic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115401
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115401
SCANS=1207
55.6936	385150.0
69.034401	11030680.0
69.0392	1922907.0
85.059097	1694327.0
85.065598	49790272.0
85.072098	6545613.0
85.075203	1845890.0
113.060898	1582016.0
114.515701	439902.8125
115.485298	468022.6875
119.296303	412890.8125
129.055603	1115049.0
131.071198	54969540.0
131.083496	4269437.0
131.088898	1495365.0
200.627594	505557.09375
202.101395	273.76001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115404
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(S)-(alpha)-2-Hydroxyisocaproic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115404
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115404
SCANS=1208
69.034401	32693.0
69.039001	5168.5
85.059196	140558.0
85.065598	4197366.0
85.072098	526526.875
85.075104	148877.09375
90.482903	3073.219971
100.933403	48949.699219
108.687698	3982.840088
113.0606	220302.203125
113.070396	18230.460938
131.071198	194080.703125
131.083298	12897.780273
195.813095	3764.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115406
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(S)-(alpha)-2-Hydroxyisocaproic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115406
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115406
SCANS=1209
69.034401	282881.59375
69.039001	42006.078125
80.069298	29497.509766
85.059196	1036564.0
85.065598	31649950.0
85.071999	4059438.0
85.075104	1136708.0
85.115898	49207.78125
100.933502	81167.046875
111.691299	30000.880859
113.0606	1542919.0
113.070602	132886.90625
131.071198	1264131.0
131.083298	92121.96875
132.238602	34933.558594
173.517899	101027.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115408
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(S)-(alpha)-2-Hydroxyisocaproic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115408
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115408
SCANS=1210
69.034599	872459.3125
85.059196	4344872.0
85.065598	127232304.0
85.072098	16691740.0
85.075104	4293072.0
95.259102	350843.90625
97.110901	351042.8125
100.933701	463200.90625
113.0606	5724451.0
131.070999	1349048.0
167.609207	416464.90625
194.003494	344339.40625
202.101196	333.429993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115411
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(S)-(alpha)-2-Hydroxyisocaproic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115411
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115411
SCANS=1211
53.105999	561083.8125
56.379501	457680.40625
58.502701	513131.59375
68.268303	572596.3125
68.933899	583351.0
85.059097	1927989.0
85.065598	57149640.0
85.072098	7190703.0
85.075203	2018265.0
100.933601	792569.125
113.0606	2812866.0
131.071396	610596.1875
136.417404	556305.3125
178.846298	496845.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115413
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(S)-(alpha)-2-Hydroxyisocaproic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115413
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115413
SCANS=1212
84.561096	248817.703125
85.065598	17625700.0
85.072098	2116697.0
85.075203	707496.375
100.933998	491603.5
113.061302	499211.6875
131.982605	249658.296875
171.260605	242741.703125
173.184204	278720.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115415
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(S)-(alpha)-2-Hydroxyisocaproic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115415
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115415
SCANS=1213
51.860001	59265.308594
51.932701	54024.589844
58.005798	63702.960938
60.2407	51915.621094
69.034203	5696131.0
69.0411	143078.59375
83.049797	167997.90625
83.118599	74920.351562
85.065498	23146250.0
113.060501	684185.8125
129.055496	355479.59375
131.071198	17266930.0
201.289093	91328.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115417
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(S)-(alpha)-2-Hydroxyisocaproic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115417
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115417
SCANS=1214
50.181999	50019.179688
51.023602	60768.210938
67.018799	103930.296875
67.678703	56627.878906
69.034203	5376571.0
69.041	157321.703125
72.992798	127383.0
83.050102	119069.398438
85.065498	21993940.0
97.996803	50935.210938
102.477203	63053.238281
109.973999	46977.871094
113.0606	669961.125
115.368698	50674.25
129.055695	363395.90625
131.071198	15760620.0
140.224106	52317.300781
173.486694	62289.371094
198.620605	58029.03125
201.070908	73699.117188
201.289398	104138.101562
202.872604	142029.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115420
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(S)-(alpha)-2-Hydroxyisocaproic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115420
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115420
SCANS=1215
51.023701	53986.449219
58.005699	20643.390625
58.551498	7129.410156
59.013599	9919.44043
67.0186	66119.15625
69.034203	3661262.0
72.992699	51209.859375
74.000702	17486.839844
83.049797	76443.148438
84.850098	30480.089844
85.065498	14108930.0
85.281601	28354.160156
98.037697	9552.349609
113.060501	452555.09375
129.045593	12957.459961
129.055603	209434.203125
130.659195	18140.849609
131.071106	10286850.0
131.485001	18328.429688
201.071701	12031.370117
201.290695	21693.949219
202.871201	18496.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115422
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(S)-(alpha)-2-Hydroxyisocaproic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115422
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115422
SCANS=1216
50.023899	8268.980469
51.023701	38647.269531
53.036098	7937.939941
58.005798	14008.070312
59.0135	8918.990234
67.018501	60885.910156
69.034203	3635260.0
72.992699	57548.980469
74.000801	12210.139648
74.139	9843.0
83.049797	95156.109375
84.850304	24010.470703
85.065399	14324830.0
85.281601	27429.070312
95.049896	15521.330078
113.060501	451111.0
129.055603	200930.90625
130.659195	15628.780273
131.071106	10455910.0
131.484802	19509.710938
201.291595	18105.800781
202.872101	19510.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115424
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(S)-(alpha)-2-Hydroxyisocaproic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115424
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115424
SCANS=1217
51.023602	59818.898438
51.383801	7583.709961
54.307201	8892.259766
58.005798	15438.639648
67.0186	62468.640625
69.034203	3475323.0
69.192299	11707.959961
72.992699	55551.160156
74.000801	14583.620117
83.049896	75601.921875
84.850098	31029.339844
85.065399	13426620.0
85.281799	29462.910156
98.037399	12058.69043
113.060501	438495.3125
129.055603	189633.296875
130.659393	23422.289062
131.071106	9823798.0
131.485107	16207.950195
190.059097	10206.169922
201.290604	25475.259766
202.871796	21467.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115426
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(S)-(alpha)-2-Hydroxyisocaproic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115426
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115426
SCANS=1218
55.3578	446448.3125
59.140202	479321.3125
61.486099	410343.59375
68.582802	474089.40625
73.376297	451826.40625
83.353897	434522.90625
85.065498	205766704.0
89.232697	481836.0
113.0606	9099574.0
201.071198	820230.5
201.290497	1265068.0
202.871399	1354945.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115428
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(S)-(alpha)-2-Hydroxyisocaproic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115428
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115428
SCANS=1219
64.732101	451798.1875
84.619003	460457.5
85.065498	230647904.0
85.282204	481194.3125
87.971802	489474.8125
113.0606	9202688.0
139.100998	496542.1875
161.836304	574895.8125
199.416504	593602.625
201.071198	1224425.0
201.291901	1828316.0
202.869705	2289440.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115431
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(S)-(alpha)-2-Hydroxyisocaproic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115431
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115431
SCANS=1220
62.422401	454323.40625
64.712502	561656.125
75.605499	573121.625
78.878998	546630.625
85.065498	222019600.0
113.060501	9390120.0
136.439407	501909.40625
158.049103	568278.875
199.136993	501158.40625
201.070496	979172.3125
201.290695	1101880.0
202.870407	1031525.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115433
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(S)-(alpha)-2-Hydroxyisocaproic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115433
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115433
SCANS=1221
53.2005	514932.3125
85.065498	222300192.0
94.684097	526939.0
95.904701	467549.40625
98.745796	522809.3125
103.673599	502186.40625
113.053299	686535.0
113.0606	9447677.0
201.071198	1178499.0
201.286407	555734.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115435
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(S)-(alpha)-2-Hydroxyisocaproic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115435
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115435
SCANS=1222
53.921299	451383.59375
57.692001	396415.3125
69.034401	382513.8125
85.065498	221659904.0
89.504501	420995.1875
113.0606	8751652.0
121.182404	465884.59375
201.290207	1241938.0
202.871994	1287971.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115437
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Protocatechuic aldehyde - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C=O)O)O
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115437
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115437
SCANS=1223
51.705898	96714.71875
53.003399	149970.796875
54.372898	111943.101562
56.564899	126393.703125
58.816002	122261.601562
63.0242	299727.59375
63.027302	113546.398438
64.586098	129486.203125
65.002998	1103649.0
65.007301	300755.90625
65.039398	859373.5
80.026901	218770.796875
81.034302	3936756.0
81.040199	547591.3125
91.0187	4042781.0
91.025803	459883.40625
92.026497	4142305.0
92.033798	408646.6875
93.034302	2316620.0
93.041496	208185.203125
99.045998	119582.398438
99.7089	131275.0
107.014	291664.0
108.0214	21271340.0
108.030701	2022388.0
108.034798	672866.375
109.029297	5075112.0
109.038399	464613.5
109.043198	168073.796875
119.013702	2797718.0
119.024002	213360.796875
136.016403	21927650.0
136.029495	1580359.0
136.034805	651102.375
137.0242	133704600.0
137.037201	9390214.0
137.042892	4511159.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115439
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Protocatechuic aldehyde - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C=O)O)O
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115439
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115439
SCANS=1224
63.023899	413411.3125
65.002998	1541144.0
65.039398	1243365.0
65.043503	459145.40625
80.027	327478.59375
81.034203	4743600.0
81.040298	682257.875
88.765404	298724.59375
91.0186	4392666.0
91.025597	592221.1875
91.3396	309423.3125
92.026398	4938396.0
92.033501	673712.3125
93.034302	2809970.0
95.013802	267676.8125
99.045197	338648.90625
108.0214	28075120.0
108.030701	2946627.0
108.034897	987833.875
109.029198	6672624.0
109.038399	658525.8125
116.614899	253672.09375
119.013496	3001610.0
131.246094	284242.8125
136.016403	32704870.0
136.029404	2605983.0
136.034897	1013183.0
137.024094	186714704.0
137.037094	14452660.0
137.042999	6489482.0
144.520294	275612.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115441
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Protocatechuic aldehyde - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C=O)O)O
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115441
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115441
SCANS=1225
50.276699	363639.40625
58.0023	380629.09375
63.0242	418562.59375
65.003098	1257914.0
65.039597	963808.125
65.0429	382976.3125
68.893997	428832.8125
81.034302	4700906.0
81.040199	1019877.0
88.322304	410415.0
91.0186	4618476.0
92.026497	5044662.0
92.033401	735708.875
92.059998	390354.0
93.034302	2375699.0
107.517502	436863.90625
108.0214	24556580.0
108.030701	2395000.0
109.029198	6056117.0
119.013397	2863620.0
136.016403	27642940.0
136.029495	2039445.0
137.0242	181854592.0
137.037201	13214380.0
137.042892	6364527.0
139.122696	424102.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115444
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Protocatechuic aldehyde - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C=O)O)O
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115444
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115444
SCANS=1226
61.568401	310833.90625
63.023998	521305.0
65.003197	943412.3125
65.039803	824686.3125
65.043098	358602.8125
76.8517	351715.09375
81.034302	3328046.0
87.547798	363687.6875
91.0187	3190822.0
92.026497	3699054.0
93.034302	1610891.0
108.0215	17964250.0
108.030701	1875935.0
109.029297	4112265.0
119.013702	2233243.0
119.024002	608220.1875
136.016403	21184760.0
136.029495	1521298.0
137.024307	126435296.0
137.037201	8964203.0
137.042999	4310839.0
173.498596	1139497.0
202.101105	298.279999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115445
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Protocatechuic aldehyde - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C=O)O)O
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115445
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115445
SCANS=1227
55.8027	221368.796875
55.8349	266295.5
59.187	257046.703125
65.003403	473121.09375
65.006699	244743.40625
65.039803	524127.6875
70.754601	234082.40625
81.034302	1989312.0
91.0187	2209760.0
92.026604	2248052.0
93.034401	1075988.0
98.373497	262534.1875
107.014	294810.8125
108.0215	10981270.0
108.0308	1085697.0
109.029404	2579178.0
119.013496	1256915.0
119.707802	256293.5
136.016403	13889340.0
136.029404	999036.375
137.024307	72951480.0
137.037201	5340258.0
137.042999	2529806.0
173.519501	597105.625
189.877304	239779.5
202.101196	294.48999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115447
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Protocatechuic aldehyde - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C=O)O)O
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115447
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115447
SCANS=1228
53.7826	3756.679932
67.513397	3341.899902
68.667702	3671.919922
72.754898	3537.790039
86.832001	3577.120117
93.034798	5462.169922
108.021896	7926.399902
109.029297	14649.80957
119.013298	3580.01001
137.024307	64966.230469
140.133301	3222.97998
170.497406	3494.75
173.497101	5212.189941
180.441498	3211.75
202.101501	342.130005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115449
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Protocatechuic aldehyde - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C=O)O)O
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115449
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115449
SCANS=1229
64.732201	44006.628906
67.276604	44225.769531
81.034798	58915.050781
92.258598	44292.941406
93.034698	52626.78125
103.5429	54395.828125
108.0215	55973.890625
109.029404	202316.703125
112.518799	53649.441406
121.053596	54173.261719
130.208405	46054.0
137.024307	1111223.0
137.037003	80057.828125
173.497406	81051.0625
174.132004	50939.679688
202.1017	287.429993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115451
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Protocatechuic aldehyde - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C=O)O)O
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115451
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115451
SCANS=1230
51.023602	38271.671875
53.002899	25426.900391
55.0186	36301.070312
63.023602	80536.023438
63.749401	7758.0
64.095596	8071.819824
65.002899	297377.3125
65.039299	280974.5
67.0186	14804.830078
68.9981	11275.0
69.034203	11159.030273
75.023804	13260.570312
77.002899	14254.179688
79.0186	48481.089844
80.026398	66772.53125
81.034203	1428973.0
81.0429	39777.589844
91.018501	1003412.0
92.026398	1195782.0
92.997902	20837.949219
93.034103	565518.3125
95.013496	26708.830078
99.044701	26850.220703
99.925301	22287.240234
107.013603	84705.773438
108.0214	4960097.0
108.331398	11579.089844
109.029198	1094944.0
119.013496	585607.3125
125.024597	20109.800781
135.007996	20283.810547
136.016495	4973452.0
136.454407	15935.5
136.584198	72854.109375
136.891907	50520.160156
137.024094	28457860.0
137.466095	71929.367188
143.036301	11000.629883
201.074097	10325.259766
201.290894	23956.660156
202.871506	23058.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115452
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Protocatechuic aldehyde - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C=O)O)O
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115452
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115452
SCANS=1231
51.0238	58595.128906
53.003101	34798.890625
53.487701	8161.939941
55.0187	32048.75
59.013901	10311.719727
63.020901	8389.610352
63.0238	93106.75
65.003197	281998.0
65.039497	265217.8125
67.018898	10678.790039
68.998001	14721.55957
69.0345	12303.040039
75.024101	11661.599609
77.003304	19350.230469
79.018799	59141.289062
80.026604	68533.203125
81.034401	1439458.0
91.018799	1062268.0
92.026604	1266456.0
92.998199	25770.720703
93.034401	581219.875
95.013901	19522.019531
99.0448	38068.808594
99.9254	24697.039062
107.013901	103737.203125
108.021599	5203897.0
108.331902	9333.839844
109.029503	1192773.0
110.037697	11604.150391
119.013702	634234.3125
125.023399	9596.490234
135.008408	17211.710938
135.582001	12496.160156
136.016602	4998596.0
136.583694	66318.828125
136.892105	50777.308594
137.024307	29153980.0
137.466995	74254.976562
173.500702	9898.669922
201.072495	9987.400391
201.288696	16661.779297
202.873795	18278.810547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115455
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Protocatechuic aldehyde - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C=O)O)O
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115455
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115455
SCANS=1232
51.023701	50668.671875
52.031399	10207.299805
53.002899	33131.589844
53.0396	10084.259766
55.018501	39209.621094
58.395901	7902.399902
63.023701	88590.25
65.002899	292566.5
65.039299	243224.0
67.0186	20650.220703
68.997704	16555.640625
69.034401	12667.320312
77.002998	14563.139648
79.018402	60796.988281
80.026398	76470.40625
81.034203	1400481.0
84.011803	12645.94043
91.018501	1059105.0
92.026398	1279655.0
92.997902	19418.169922
93.034103	559834.3125
95.013397	24902.140625
97.029404	11568.509766
99.0448	27471.320312
99.925201	29759.580078
107.013496	86189.203125
108.0214	5364602.0
108.332001	15236.25
109.029198	1183739.0
110.037399	14185.509766
119.013496	624798.3125
135.580093	13222.160156
136.016495	4986358.0
136.454895	16294.480469
136.582306	78537.523438
136.763	10421.94043
136.891602	51055.941406
137.024094	28506400.0
137.468002	77507.078125
173.487106	11430.519531
201.072403	9624.019531
201.287796	22942.099609
202.874405	26628.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115457
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Protocatechuic aldehyde - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C=O)O)O
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115457
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115457
SCANS=1233
51.023701	48748.859375
53.002899	32701.619141
55.0186	49167.320312
57.549	8343.459961
63.023701	95575.296875
65.002899	290456.3125
65.039299	260050.203125
65.226601	8131.339844
67.018501	16628.400391
68.9981	10678.860352
69.034401	11382.389648
70.005501	8278.290039
75.0243	13125.929688
77.003197	9987.259766
79.018501	55560.480469
80.026299	76540.757812
81.034203	1427043.0
91.018501	1128130.0
92.026398	1284284.0
92.997803	20992.439453
93.034203	574227.375
95.013298	23601.830078
99.0448	39868.769531
99.9254	21812.949219
107.013603	97401.09375
108.0214	5232452.0
108.331596	12733.679688
109.029198	1152741.0
119.013496	589844.125
125.025398	15068.759766
135.008698	14338.75
135.492294	8902.639648
136.016495	4812680.0
136.453201	8631.80957
136.584503	62633.878906
136.891693	47070.511719
137.024094	28540920.0
137.465805	59215.710938
166.279907	10227.769531
201.291595	16459.75
202.872406	16538.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115459
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Protocatechuic aldehyde - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C=O)O)O
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115459
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115459
SCANS=1234
51.023701	50249.511719
53.002899	36042.589844
55.0186	27872.859375
57.221199	9121.30957
59.013802	8446.320312
63.023602	82550.382812
65.002899	282767.40625
65.039299	230149.703125
67.0186	17002.710938
69.904404	7410.220215
76.969902	14694.459961
77.002998	16894.400391
79.018402	50500.640625
80.026398	75602.8125
81.034203	1416944.0
81.042801	37087.03125
88.869598	8617.94043
91.018501	1018397.0
92.026398	1229000.0
92.997597	24440.949219
93.034103	584099.5
95.013496	23824.509766
99.044701	42092.671875
99.925598	26212.029297
107.013603	105954.5
108.0214	5130226.0
109.029198	1157744.0
112.251801	9577.339844
119.013496	603232.875
125.024101	16053.660156
135.007996	17637.279297
136.016495	4916645.0
136.581406	31708.189453
136.891907	63871.648438
137.024094	28951130.0
137.468506	40557.210938
173.502502	16804.269531
202.875107	14744.280273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115462
PEPMASS=155.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IAN - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC#N
INCHI=InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
INCHIAUX=DMCPFOBLJMLSNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115462
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115462
SCANS=1235
64.9786	13781.219727
66.596397	3604.659912
66.994301	295552.6875
66.998802	53506.339844
67.081398	3591.52002
75.325699	4291.700195
88.545799	4066.340088
98.983803	4142.899902
110.9842	314129.8125
110.993797	30597.349609
123.332802	4419.589844
154.973999	77400.296875
155.061096	44674.960938
171.007294	4750.359863
171.631805	3908.409912
178.027603	4062.149902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115464
PEPMASS=155.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IAN - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC#N
INCHI=InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
INCHIAUX=DMCPFOBLJMLSNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115464
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115464
SCANS=1236
54.5518	5909.660156
57.915298	6374.27002
63.4538	6711.02002
64.978699	16433.369141
66.994301	330683.5
66.998901	55736.859375
110.9842	338273.40625
110.993797	29899.210938
130.998001	8975.719727
154.973999	83305.117188
155.061005	38569.371094
172.048096	7702.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115466
PEPMASS=155.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IAN - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC#N
INCHI=InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
INCHIAUX=DMCPFOBLJMLSNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115466
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115466
SCANS=1237
61.115799	9805.889648
64.978897	11919.80957
66.994301	287617.59375
66.998802	52644.929688
73.2966	9893.570312
85.2211	9287.820312
90.831001	11424.160156
90.939301	9485.490234
92.680603	9701.089844
104.975304	10397.169922
110.9842	318691.8125
110.993698	32451.529297
112.884903	9613.540039
154.973999	86795.976562
155.061295	33246.039062
202.101303	290.51001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115469
PEPMASS=155.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IAN - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC#N
INCHI=InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
INCHIAUX=DMCPFOBLJMLSNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115469
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115469
SCANS=1238
64.978996	14201.660156
66.994301	295846.40625
66.998802	55218.070312
89.829697	9381.0
110.9842	334075.5
110.993797	30854.189453
118.8265	8382.480469
125.761299	11099.509766
134.049393	10276.040039
145.537094	10379.480469
154.973999	69045.21875
155.061096	29590.570312
155.074493	11327.94043
202.101303	262.140015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115471
PEPMASS=155.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IAN - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC#N
INCHI=InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
INCHIAUX=DMCPFOBLJMLSNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115471
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115471
SCANS=1239
64.978798	12749.490234
66.994301	259717.90625
66.998802	45645.609375
79.519897	6163.850098
83.128799	5816.52002
96.770699	6997.029785
98.9842	8951.94043
110.9842	288818.0
110.993797	22845.910156
133.056793	6527.560059
154.973694	66351.21875
155.061203	19973.539062
173.516296	9671.030273
182.782196	6460.899902
192.7556	7386.560059
195.852707	6610.319824
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115474
PEPMASS=155.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IAN - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC#N
INCHI=InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
INCHIAUX=DMCPFOBLJMLSNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115474
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115474
SCANS=1240
61.070301	4165.5
109.102097	4732.439941
110.0737	4319.569824
110.9842	166541.5
110.993797	13213.419922
202.101501	282.049988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115476
PEPMASS=155.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IAN - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC#N
INCHI=InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
INCHIAUX=DMCPFOBLJMLSNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115476
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115476
SCANS=1241
110.9842	87642.421875
110.9935	8598.530273
173.517807	8253.980469
178.333603	3569.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115478
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Oxypurinol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115478
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115478
SCANS=1242
50.047401	18799.099609
52.019001	113150.101562
65.014603	51649.808594
65.998299	148862.203125
66.181198	24695.150391
72.454102	24193.199219
82.040901	79440.90625
90.010101	24668.119141
108.020103	389938.09375
139.237793	26312.859375
143.451508	21308.189453
151.025894	8333526.0
151.041	508653.0
151.047195	296465.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115481
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Oxypurinol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115481
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115481
SCANS=1243
52.019001	132846.40625
52.021999	37945.730469
65.014397	52249.03125
65.998299	138917.296875
79.367302	23507.130859
82.040901	103101.796875
90.0103	28736.789062
93.532501	23597.640625
96.327904	22641.949219
96.738197	21324.189453
104.544899	22616.609375
108.020103	434298.3125
108.029099	38600.898438
111.612099	26674.740234
126.031601	35585.628906
151.026001	8181132.0
151.041107	497937.3125
151.047302	292746.09375
180.889694	21996.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115483
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Oxypurinol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115483
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115483
SCANS=1244
52.019001	117325.796875
65.014702	42700.199219
65.998299	164962.40625
82.040802	88308.078125
82.045601	26712.519531
108.020103	395458.5
109.867302	24147.660156
126.030701	39123.171875
131.377594	22394.460938
133.016403	32447.830078
151.025894	9092368.0
151.041	549247.875
151.047302	322848.59375
195.797394	24913.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115486
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Oxypurinol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115486
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115486
SCANS=1245
52.019001	89679.71875
65.014603	46691.820312
65.998199	151521.703125
82.040802	85957.453125
84.953903	22490.789062
98.029999	23754.349609
108.020103	388434.59375
126.031403	27154.029297
148.1362	25607.039062
151.026001	9223766.0
151.041107	583154.875
151.047394	312978.90625
169.210297	23007.5
172.795395	27231.300781
173.519394	65928.101562
194.371796	27670.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115488
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Oxypurinol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115488
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115488
SCANS=1246
52.019001	105390.601562
65.014603	31729.330078
65.998299	152683.703125
73.437897	22761.320312
82.040802	67133.859375
95.025002	30534.240234
100.126404	22533.720703
100.700401	22171.75
103.320396	23512.570312
108.020103	407953.0
108.029198	42469.25
126.031403	30143.759766
130.497803	21243.189453
143.022797	22721.990234
151.026001	7785360.0
151.041107	489791.3125
151.047394	277952.8125
202.101807	295.26001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115490
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Oxypurinol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115490
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115490
SCANS=1247
50.670799	22419.609375
73.186996	22045.400391
83.516701	21918.599609
108.020103	339412.6875
151.026093	95526.84375
151.038101	21750.140625
164.837708	20913.519531
175.003998	19637.390625
202.101196	468.720001
206.965698	30038.779297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115493
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Oxypurinol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115493
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115493
SCANS=1248
52.507	21429.130859
67.561699	23091.119141
70.496803	23818.5
77.343903	21883.140625
108.020103	291227.3125
108.028801	27137.919922
151.026093	129831.796875
173.498093	64250.871094
178.587296	21596.199219
202.101196	526.159973
205.284302	28225.619141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115495
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Oxypurinol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115495
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115495
SCANS=1249
61.171001	23398.859375
70.598396	21574.869141
83.428902	22832.960938
101.572899	20178.460938
108.020103	324026.8125
115.629898	21520.839844
151.026093	139826.0
202.101303	570.73999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115497
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Oxypurinol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115497
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115497
SCANS=1250
54.8223	22137.630859
74.290199	20352.839844
108.020103	294495.59375
108.338303	21746.460938
109.630302	20852.480469
116.4049	27126.580078
151.026093	104331.5
173.518494	87041.273438
202.101303	436.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115499
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Oxypurinol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115499
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115499
SCANS=1251
54.615101	18436.820312
59.2687	23119.519531
76.1716	18834.980469
86.122902	21416.310547
101.310303	20433.080078
108.020203	280723.8125
145.529297	20121.830078
151.026093	117411.101562
173.496597	48907.710938
176.126999	23434.390625
202.101593	450.529999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115501
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Oxypurinol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115501
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115501
SCANS=1252
57.4702	8415.879883
82.040802	9565.280273
95.024803	36504.71875
96.009598	10408.719727
105.530602	8182.240234
107.013901	33279.429688
107.036301	30113.179688
108.020302	939041.8125
114.303299	7451.560059
123.008698	106889.0
123.019897	48226.089844
141.030807	32060.589844
151.026306	38550.261719
201.070694	13580.480469
201.291901	30546.939453
202.870499	26062.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115504
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Oxypurinol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115504
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115504
SCANS=1253
52.033699	7977.339844
95.024498	42492.820312
95.771797	8374.469727
107.013702	34389.679688
107.036201	27339.359375
107.049599	10656.269531
108.020103	934363.625
108.083298	8715.990234
123.008499	122484.898438
123.019798	66661.820312
141.030502	35856.828125
151.026001	39315.921875
152.030304	16325.099609
173.502396	9866.830078
201.070694	14002.389648
201.292404	15240.629883
202.870804	13784.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115506
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Oxypurinol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c([nH]n1)nc(nc2O)O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115506
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115506
SCANS=1254
61.450401	8635.0
79.418098	10284.780273
82.0411	11994.219727
88.763496	9244.19043
94.071198	7904.609863
95.024597	37854.460938
107.013603	52576.460938
107.036201	27300.019531
108.020103	883166.6875
110.929497	8936.089844
123.008598	136143.5
123.019897	63192.859375
141.030502	25983.490234
151.026306	36662.761719
152.030396	10406.169922
153.121094	8765.769531
173.502304	9805.719727
201.071304	22682.570312
201.292007	32619.449219
202.870499	35901.171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115508
PEPMASS=175.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isopropylmalic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115508
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115508
SCANS=1255
54.889999	281749.0
58.768299	254252.296875
59.013599	6048429.0
59.0173	1317237.0
67.275902	280779.3125
71.050003	2224794.0
85.059196	1887207.0
85.065598	58937208.0
85.072098	7799947.0
85.075104	2014294.0
87.045502	311117.3125
106.399597	304952.0
113.0606	46200720.0
113.070503	4137532.0
113.074997	1566449.0
115.039803	117656800.0
115.050003	9929158.0
115.054497	4057511.0
129.055603	1116741.0
131.071198	11103580.0
157.0504	14121130.0
175.061096	110838400.0
175.080002	5752913.0
175.087601	3378429.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115510
PEPMASS=175.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isopropylmalic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115510
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115510
SCANS=1256
52.6432	810234.625
59.013599	6741702.0
61.1469	840816.3125
66.257301	1046223.0
71.050003	3282229.0
71.0541	1583809.0
76.470001	886499.1875
80.272202	932289.875
85.065598	72778384.0
85.072098	10068510.0
100.1763	885133.8125
107.618599	1017679.0
113.0606	60751608.0
113.070503	5927027.0
115.039803	157688192.0
115.050003	14148930.0
115.054604	5320209.0
123.137497	984523.875
129.056107	1086960.0
131.071198	14627950.0
157.0504	18470780.0
175.061005	147237296.0
175.080093	7294569.0
175.087402	5309262.0
202.101303	274.029999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115513
PEPMASS=175.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isopropylmalic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115513
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115513
SCANS=1257
59.0135	6763871.0
71.050003	3005742.0
85.065598	62786328.0
85.071999	8124644.0
113.0606	49559640.0
113.070396	4354309.0
115.039803	129127696.0
115.050003	11478980.0
115.054497	4306239.0
131.071198	11099200.0
157.0504	16502380.0
175.061005	126950400.0
175.080002	6957598.0
175.087296	3593338.0
202.101196	253.220001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115515
PEPMASS=175.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isopropylmalic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115515
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115515
SCANS=1258
59.013599	4634527.0
71.0504	1895347.0
85.065598	47370008.0
85.072098	6537750.0
99.553497	1000357.0
105.736198	879252.875
113.0606	37563560.0
113.070396	3270318.0
115.039902	101577504.0
115.050003	8718785.0
115.054802	3755505.0
126.653099	856161.125
131.071198	9596493.0
154.450897	850704.3125
157.050507	10497560.0
175.061005	89086288.0
175.080002	4645074.0
175.087494	3001781.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115517
PEPMASS=175.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isopropylmalic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115517
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115517
SCANS=1259
50.3629	584110.3125
53.4081	576351.625
53.938202	545986.625
54.151001	495120.3125
59.013599	2423543.0
60.427399	637641.5
71.050102	1148213.0
71.054001	583609.625
85.065598	26421300.0
85.072098	3969419.0
85.532799	567299.625
113.060699	23022850.0
113.070503	2210933.0
115.039902	54680912.0
115.050102	5235541.0
115.054703	1731886.0
131.071106	5436107.0
157.050507	7577638.0
175.061096	55049420.0
175.080093	2904252.0
175.086899	1714089.0
202.101303	348.190002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115520
PEPMASS=175.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isopropylmalic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115520
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115520
SCANS=1260
51.2299	3683.850098
59.014099	5882.629883
61.2659	4198.220215
63.153801	4157.910156
64.966698	4445.669922
71.049896	18321.789062
83.4683	3868.399902
85.059196	137765.296875
85.065598	4049136.0
85.071999	508574.09375
85.075104	141272.296875
113.0606	2429471.0
113.070396	205678.703125
113.074799	89078.8125
115.039803	4894332.0
115.049896	396523.8125
115.054398	166139.90625
121.316597	4674.629883
129.055695	17472.220703
131.071198	434244.09375
131.083405	29389.25
131.088699	14456.129883
157.0504	1664007.0
157.066498	90098.648438
157.073105	53001.960938
158.385605	4152.290039
175.061005	2562859.0
175.080002	120090.296875
175.087997	76111.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115522
PEPMASS=175.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isopropylmalic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115522
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115522
SCANS=1261
54.173901	368930.0
56.817402	323706.8125
57.012199	336873.1875
68.257599	398685.1875
71.050102	924091.375
75.2948	456712.6875
81.7369	372954.6875
85.059196	4053359.0
85.065598	116680200.0
85.072098	15052970.0
85.075203	4113721.0
113.0606	73964496.0
113.070503	6512549.0
113.074997	2485571.0
115.039902	158024192.0
115.050003	12904430.0
115.054497	5573566.0
121.655197	434666.3125
131.071198	13170050.0
153.244095	349558.8125
157.0504	57718312.0
157.066605	3295592.0
157.072906	1780247.0
173.519104	822536.0
196.843796	372517.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115525
PEPMASS=175.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isopropylmalic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115525
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115525
SCANS=1262
57.945499	927258.8125
63.4142	881669.625
67.091499	927609.5
71.074303	967645.6875
79.442001	961441.875
85.065598	82011584.0
85.072098	10740430.0
85.075203	2669211.0
113.0606	52659600.0
113.070396	4434810.0
115.039803	108649800.0
115.050003	9060475.0
115.054497	3323620.0
131.071304	7753923.0
157.0504	40168392.0
199.893494	963555.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115527
PEPMASS=175.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isopropylmalic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115527
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115527
SCANS=1263
56.370899	525824.375
58.044899	712904.875
58.296501	532230.875
67.421501	538043.3125
85.065598	30203650.0
85.072098	3892317.0
86.653297	539348.375
113.0606	19405930.0
115.039902	41007232.0
115.050003	3348803.0
131.071396	2972100.0
157.050507	15187060.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115530
PEPMASS=175.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isopropylmalic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115530
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115530
SCANS=1264
59.0107	12779.429688
59.013699	196254.09375
71.050102	66155.648438
85.065697	1646276.0
99.706001	10539.519531
111.006104	9946.629883
113.060799	1321848.0
115.040001	3324313.0
129.055695	75124.523438
131.071396	267713.3125
146.908707	10764.169922
154.947601	12194.089844
156.944397	38591.070312
157.050705	342062.0
173.486099	13656.780273
175.061005	2124353.0
201.071594	10302.790039
201.2883	38555.601562
202.874298	31515.939453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115532
PEPMASS=175.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isopropylmalic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115532
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115532
SCANS=1265
59.013599	213692.59375
71.050003	46131.679688
79.301598	8391.570312
81.336899	8687.530273
85.065598	1719491.0
85.848198	8541.540039
108.509598	9630.969727
113.060699	1327815.0
115.039902	3326260.0
129.055695	88535.1875
131.0616	16788.179688
131.071304	294851.8125
154.947006	15667.490234
156.944397	50625.570312
157.050705	342766.1875
175.061096	2072135.0
201.071198	17641.859375
201.289597	25711.179688
202.871704	27695.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115535
PEPMASS=175.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isopropylmalic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115535
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115535
SCANS=1266
59.013901	214390.796875
71.0504	61946.390625
75.895897	9153.320312
85.066002	1706646.0
97.027397	9999.679688
107.849503	9407.379883
108.9133	11257.099609
111.0065	10596.05957
113.060997	1342743.0
115.040199	3229528.0
129.056	79679.039062
131.071594	278973.09375
135.552704	10615.290039
140.038895	10374.639648
154.946503	12053.990234
156.944702	41715.949219
157.050903	317899.59375
173.503296	19874.630859
175.061203	2088512.0
201.290405	20214.279297
202.871597	26506.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115537
PEPMASS=175.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isopropylmalic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115537
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115537
SCANS=1267
59.013599	189010.5
71.050003	65733.523438
85.065598	1714755.0
97.821602	11221.129883
113.060699	1310426.0
115.039902	3318931.0
129.055801	74369.15625
131.071304	287390.6875
133.792999	9776.959961
151.740997	10001.389648
154.947296	10248.370117
156.944397	49036.140625
157.050705	358143.40625
173.485199	23531.560547
175.061096	2104681.0
201.071304	18454.169922
201.2892	29940.849609
201.391006	11660.580078
202.873703	28697.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115540
PEPMASS=175.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isopropylmalic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115540
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115540
SCANS=1268
59.013699	216458.40625
59.017399	17643.900391
63.568901	7810.540039
71.050003	57949.910156
74.162804	9545.660156
79.401398	8967.129883
85.065697	1703297.0
85.072197	77101.976562
85.074699	48649.820312
111.006302	14916.549805
113.060699	1275740.0
113.070198	52139.039062
115.039902	3202202.0
115.049797	114885.601562
115.054199	80703.46875
129.055603	76759.578125
131.071304	263070.6875
154.947296	11905.639648
156.944397	44845.121094
157.050598	335571.40625
175.061096	2074189.0
183.215195	10372.030273
201.072693	17124.699219
201.290604	21475.990234
202.871704	18965.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115542
PEPMASS=175.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isopropylmalic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115542
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115542
SCANS=1269
79.376801	4938.310059
85.065804	1324003.0
100.474899	4425.169922
113.060799	786242.3125
115.040001	1658670.0
129.055893	77651.78125
131.071396	122579.296875
156.944107	19113.869141
157.050797	595932.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115544
PEPMASS=175.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isopropylmalic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115544
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115544
SCANS=1270
85.065804	1297134.0
95.930801	3536.189941
113.060799	760485.1875
115.0401	1651012.0
129.055893	75070.296875
131.071396	131969.09375
137.024902	4343.27002
156.944107	18876.859375
157.050797	597086.1875
161.456497	4356.540039
201.071503	6659.140137
201.290802	6357.029785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115547
PEPMASS=175.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isopropylmalic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115547
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115547
SCANS=1271
51.476002	4263.009766
85.065804	1242628.0
101.808098	4107.870117
113.060799	761304.8125
115.040001	1621331.0
116.764	4887.350098
129.055893	64276.558594
131.071396	124402.203125
137.023895	5708.950195
156.944	19391.279297
157.050797	563405.125
165.927399	4787.069824
201.071304	5183.569824
201.287994	16556.740234
202.874207	17437.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115549
PEPMASS=175.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isopropylmalic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115549
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115549
SCANS=1272
65.781097	4228.049805
66.794899	3951.25
85.065598	1245401.0
113.060699	731305.625
115.039902	1595711.0
129.055603	73271.023438
131.071304	135102.09375
156.943802	28237.839844
157.050705	544346.8125
201.288101	9863.620117
202.873596	7171.569824
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115552
PEPMASS=175.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isopropylmalic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=BITYXLXUCSKTJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115552
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115552
SCANS=1273
52.194901	4852.669922
60.368099	4165.859863
78.861298	3405.810059
85.065804	1146437.0
113.060799	681487.375
115.0401	1458056.0
129.055893	60524.101562
131.071396	108813.398438
137.024002	4418.939941
156.944199	27343.109375
157.050797	514601.40625
173.503403	5175.470215
201.071304	7370.720215
201.2901	8590.019531
202.871704	6446.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115554
PEPMASS=178.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carbocysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115554
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115554
SCANS=1274
61.304001	7844.200195
86.024498	230865.90625
86.031197	31221.400391
90.9785	413879.40625
90.985603	11882660.0
90.992798	1530384.0
90.996201	436610.59375
98.903297	8220.120117
116.017403	27187.359375
134.028	33275.378906
139.3629	9657.469727
160.307907	8687.709961
178.017807	194529.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115556
PEPMASS=178.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carbocysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115556
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115556
SCANS=1275
50.418499	30423.259766
55.215401	25461.460938
57.827499	25642.189453
84.971298	29843.339844
86.024498	287537.40625
90.9786	598930.6875
90.985603	17426310.0
90.992798	2225386.0
90.996201	636338.125
98.432098	27167.140625
99.403397	28169.839844
116.018097	57217.691406
134.029205	30717.960938
178.017899	340685.3125
202.101196	240.389999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115559
PEPMASS=178.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carbocysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115559
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115559
SCANS=1276
52.510201	33166.410156
54.521599	32001.109375
62.365398	33483.359375
86.024498	235143.59375
86.891296	31470.919922
90.9786	453373.8125
90.985703	13882900.0
90.992897	1679832.0
90.996201	497466.40625
97.201103	34090.5
101.733398	32819.820312
116.017502	44757.820312
150.953094	37171.21875
173.496094	85718.546875
178.018005	280989.09375
192.581604	35577.628906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115561
PEPMASS=178.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carbocysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115561
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115561
SCANS=1277
58.6329	28976.839844
64.738998	31432.460938
76.667603	30117.970703
86.024498	127183.601562
86.527603	35697.359375
88.132301	29142.949219
90.9786	283841.6875
90.985603	8741369.0
90.992798	1087181.0
90.996201	311792.90625
100.696602	32806.960938
110.680496	29909.039062
122.377502	34396.089844
178.017593	164762.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115563
PEPMASS=178.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carbocysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115563
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115563
SCANS=1278
52.187901	15097.129883
69.413101	12896.910156
86.024803	35933.289062
89.193802	14803.780273
90.9786	105631.796875
90.985703	3228679.0
90.992897	405976.3125
90.996201	113992.898438
107.336899	14226.19043
150.595398	13162.5
157.173492	15858.469727
173.520096	26271.470703
178.018005	64398.390625
178.033997	24234.560547
202.101303	323.950012
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115566
PEPMASS=178.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carbocysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115566
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115566
SCANS=1279
59.0135	30981.419922
86.0243	118029.203125
90.746399	9394.639648
90.985497	6554844.0
91.029602	23303.539062
116.017097	14314.780273
134.027893	9680.400391
136.822296	7866.439941
178.017899	67619.453125
198.888199	6905.810059
200.940094	6900.490234
201.072006	11326.870117
201.287598	15880.099609
202.873901	16940.310547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115568
PEPMASS=178.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carbocysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115568
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115568
SCANS=1280
59.013401	28157.310547
63.137501	7336.509766
66.010498	6252.200195
73.157204	7039.160156
86.019096	7834.120117
86.024399	104187.0
90.985497	6539937.0
91.0298	25430.830078
116.017197	13825.179688
126.617104	7675.290039
132.6698	6840.970215
134.027298	12354.639648
139.021805	6407.120117
148.852493	7402.350098
178.0177	70415.796875
201.071594	14536.599609
201.286407	9317.110352
202.873001	10344.69043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115570
PEPMASS=178.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carbocysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115570
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115570
SCANS=1281
59.0135	30499.660156
67.592102	8343.839844
72.9748	6773.290039
81.9534	7706.72998
86.024399	100709.101562
90.746696	11729.719727
90.985497	6083378.0
91.0298	31991.990234
100.398201	8202.0
125.675499	7705.850098
134.027405	19184.75
178.017899	56061.480469
201.071396	8164.720215
201.287598	23902.199219
202.873505	18083.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115572
PEPMASS=178.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carbocysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115572
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115572
SCANS=1282
51.178799	7328.490234
58.098202	6751.410156
59.013699	32616.849609
67.2369	7604.560059
70.133904	7572.0
82.924004	7457.200195
86.024597	99692.90625
90.747101	9656.089844
90.985703	5669265.0
91.029999	20761.630859
116.017097	9015.299805
134.027893	13729.490234
178.017899	58332.078125
201.071198	15607.360352
201.290604	15370.410156
202.870895	21238.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115574
PEPMASS=178.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carbocysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SCC(=O)O
INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115574
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115574
SCANS=1283
59.0135	40027.628906
86.0243	76479.039062
90.746101	9484.019531
90.985497	4741855.0
91.0298	32893.769531
92.847099	7115.959961
116.017601	10039.110352
119.017502	7122.740234
134.027893	8464.929688
159.843796	6712.529785
178.018005	41174.378906
189.050293	6796.720215
201.072098	10715.679688
201.286804	18218.740234
202.876007	16443.029297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115576
PEPMASS=186.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NL3680000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115576
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115576
SCANS=1284
50.202499	172494.296875
50.311501	134696.296875
53.339199	142761.296875
68.332497	143455.40625
72.933502	140924.59375
73.4384	138756.40625
80.681297	153716.296875
85.514603	133964.59375
87.056297	133718.5
110.433197	171747.796875
116.050301	10081800.0
116.0606	831656.5
140.0504	2601857.0
142.065903	163644704.0
142.079697	10651290.0
142.085495	5438032.0
169.714996	160592.203125
173.517807	349519.8125
186.055801	23534650.0
186.076508	1012958.0
186.0849	735423.875
202.101105	299.880005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115578
PEPMASS=186.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NL3680000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115578
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115578
SCANS=1285
53.0243	287086.59375
56.4081	249074.203125
61.231098	249622.90625
68.653999	352650.8125
94.281303	261358.203125
100.063004	274298.6875
116.050301	13126290.0
116.0606	1268928.0
119.1679	281436.40625
128.712601	261094.5
137.835999	289793.3125
140.0504	2813270.0
142.065903	222140096.0
142.079697	14911110.0
142.085495	7506298.0
173.498596	688623.875
186.055801	33101820.0
186.076508	1379371.0
186.0849	1106427.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115580
PEPMASS=186.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NL3680000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115580
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115580
SCANS=1286
66.217598	369190.1875
72.835602	383076.40625
75.308403	346554.3125
91.049103	365659.59375
109.765099	411541.8125
116.050301	15985770.0
116.0606	1363974.0
117.623199	339732.3125
132.3591	413692.8125
140.0504	4084668.0
142.065994	251432000.0
142.079803	17723580.0
142.085693	8066260.0
184.005402	398188.6875
186.055893	34256640.0
186.076706	1674197.0
188.822998	399257.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115582
PEPMASS=186.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NL3680000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115582
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115582
SCANS=1287
54.4767	314162.6875
91.811996	379874.0
116.050301	10425280.0
116.0606	967879.3125
122.678902	400205.3125
140.0504	3200197.0
142.065994	202002400.0
142.079803	13503680.0
142.085602	6809345.0
172.350296	415280.8125
172.367599	354569.8125
186.055893	29167520.0
186.076599	1340490.0
202.101593	246.029999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115584
PEPMASS=186.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NL3680000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115584
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115584
SCANS=1288
55.458199	482025.1875
55.724899	372530.8125
72.4991	385831.8125
74.392097	374402.1875
75.795197	428879.8125
79.307899	421974.90625
87.196098	381079.09375
88.059196	381858.59375
116.050301	9618867.0
140.050293	2670640.0
142.065994	158858000.0
142.079803	10920410.0
142.085693	5066047.0
186.055893	23062010.0
186.076508	1111411.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115587
PEPMASS=186.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NL3680000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115587
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115587
SCANS=1289
52.9515	35202.871094
55.680199	33407.28125
58.353901	35381.578125
80.639999	36356.519531
84.811203	34166.910156
116.050499	112908.296875
141.059494	67846.773438
142.065994	84142608.0
142.079697	5166549.0
142.085495	2857477.0
173.499405	56893.25
186.055893	11369820.0
186.076797	501846.40625
186.085007	329535.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115589
PEPMASS=186.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NL3680000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115589
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115589
SCANS=1290
51.192699	239110.59375
56.931499	226048.09375
59.1297	212353.09375
78.058701	222555.796875
86.861504	230314.5
99.9804	272461.1875
116.050903	329207.1875
135.464706	238035.59375
142.065994	233220800.0
142.079803	15117800.0
142.085495	7364478.0
186.055893	1777210.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115591
PEPMASS=186.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NL3680000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115591
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115591
SCANS=1291
76.412598	393727.59375
103.3647	487954.90625
117.483597	372797.8125
142.065994	211875504.0
142.079803	13484200.0
142.085602	6859671.0
186.056198	1340643.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115594
PEPMASS=186.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NL3680000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115594
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115594
SCANS=1292
76.757896	385935.1875
82.346703	340681.09375
87.742401	398085.1875
92.750999	380538.1875
134.973297	358979.6875
141.607605	376455.5
142.066101	115213400.0
142.079803	7092746.0
142.085602	3884089.0
150.096695	320764.40625
186.056702	879295.3125
202.101105	325.200012
207.192993	345487.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115596
PEPMASS=186.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NL3680000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115596
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115596
SCANS=1293
85.280701	492417.1875
116.050697	30677690.0
128.601196	433452.5
140.050705	6594487.0
141.601105	938003.625
142.066299	471262400.0
142.534302	1026801.0
146.565399	427879.8125
186.056	55978392.0
201.2892	1769425.0
202.872498	1379026.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115598
PEPMASS=186.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NL3680000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115598
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115598
SCANS=1294
53.519699	405361.5
55.723598	488937.90625
57.1278	391908.8125
63.713699	515086.40625
76.513702	438118.90625
116.0504	36167300.0
140.050507	10226980.0
141.600998	1197264.0
142.066101	615288512.0
142.533203	1249284.0
143.069595	668163.6875
157.870193	500914.1875
186.055893	74062680.0
201.071106	926999.3125
201.290207	1491343.0
202.871704	1399834.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115601
PEPMASS=186.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NL3680000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115601
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115601
SCANS=1295
52.176601	564470.8125
60.576599	670421.0
67.596703	526477.8125
67.618202	538738.125
71.133797	567608.8125
74.228996	537854.375
89.0373	577267.5
90.5429	651041.125
90.7761	685805.625
99.306297	573611.5
109.797096	594114.8125
116.0504	35449208.0
118.938301	669712.375
140.050507	8371238.0
141.598801	827872.5
142.066101	603496576.0
142.535202	963048.8125
173.483902	753081.1875
186.055893	65791160.0
201.071701	831451.6875
201.287903	1192227.0
202.874405	1430746.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115603
PEPMASS=186.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NL3680000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115603
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115603
SCANS=1296
52.745499	585225.8125
78.490501	540332.375
116.050697	34877660.0
140.050797	9147523.0
141.601593	639947.375
142.066299	500938592.0
142.5345	898506.5
142.570602	654184.625
181.640106	619780.8125
186.056	52438460.0
201.289505	2011504.0
202.872498	1863919.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115606
PEPMASS=186.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NL3680000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115606
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115606
SCANS=1297
51.5214	535223.125
72.461601	591754.5
90.524101	540458.875
116.0504	28919140.0
140.050507	9160333.0
142.066101	484468896.0
148.158997	602401.8125
183.414505	608303.3125
186.055893	58750360.0
201.070404	848953.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115608
PEPMASS=186.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NL3680000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115608
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115608
SCANS=1298
50.354801	412890.90625
60.1325	376175.6875
85.2882	397175.3125
90.664398	416677.5
141.601105	1065961.0
142.065903	632845120.0
142.533401	834762.6875
173.486496	623647.375
186.056	3505398.0
201.070694	872072.125
201.290405	971378.6875
202.870697	1142015.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115610
PEPMASS=186.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NL3680000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115610
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115610
SCANS=1299
51.154099	589420.6875
88.530701	645800.875
92.109001	626046.125
98.518997	704816.125
99.361397	676955.625
142.065903	490436416.0
142.533707	824578.375
186.056396	1677518.0
201.070999	1335955.0
201.289795	2446805.0
202.871796	2412673.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115613
PEPMASS=186.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NL3680000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115613
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115613
SCANS=1300
63.0896	386389.0
88.859703	415441.59375
99.544197	471804.3125
141.600998	1172667.0
142.065994	595398592.0
142.533707	1468055.0
173.486801	872089.5
184.333099	440452.1875
186.055801	3962449.0
201.071198	500605.0
201.289307	1283715.0
202.871796	1243797.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115616
PEPMASS=186.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NL3680000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115616
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115616
SCANS=1301
51.589001	445743.8125
54.758598	368013.09375
70.746597	369609.90625
75.695503	365254.8125
98.5186	428830.3125
141.058304	592941.5
141.6008	1646145.0
142.065994	671693312.0
142.533401	1534803.0
143.457993	455285.5
186.056107	3903845.0
201.289307	1449512.0
202.872406	1746248.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115618
PEPMASS=186.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NL3680000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)/C=C/C(=O)O
INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115618
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115618
SCANS=1302
60.202599	657294.875
61.707401	572430.8125
97.093903	554275.875
141.600403	989500.6875
142.065903	797423872.0
142.533295	1039176.0
173.485306	764620.125
186.055695	4565773.0
201.289795	1079891.0
202.873596	1328429.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115620
PEPMASS=188.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IpA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115620
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115620
SCANS=1303
50.239101	3537.830078
55.650002	2990.23999
59.013599	711098.8125
59.0173	166714.703125
59.019299	29554.419922
68.877899	3010.580078
82.228996	3474.060059
90.504402	3335.439941
107.539803	3783.870117
113.6446	3189.110107
116.050301	441247.90625
116.0606	41646.628906
116.065201	15725.299805
141.538803	3984.810059
142.065994	76483.382812
144.081604	139129.703125
144.095505	10476.839844
173.518906	10230.30957
188.071503	465235.8125
188.0923	25353.390625
188.101196	14649.379883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115623
PEPMASS=188.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IpA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115623
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115623
SCANS=1304
59.013599	908104.875
59.017399	204498.5
59.019299	34459.5
66.357201	7671.720215
68.6642	7622.370117
82.094498	8671.830078
116.0504	540072.6875
116.060699	50547.878906
118.063904	8671.959961
121.007004	7874.25
123.540199	10177.299805
142.065994	108745.796875
144.081696	177041.796875
152.622894	9551.639648
154.7892	8071.439941
188.071594	613225.6875
188.0923	32987.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115625
PEPMASS=188.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IpA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115625
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115625
SCANS=1305
58.567902	9546.049805
59.013599	618437.8125
59.017399	135394.5
74.924599	9574.179688
85.959	12512.339844
104.807503	9581.490234
116.0504	426015.0
116.060699	35736.660156
135.5177	9781.400391
142.066101	74529.273438
144.081696	113633.796875
149.519897	8691.209961
153.477402	11569.889648
161.594193	10438.05957
173.496506	26245.609375
188.071594	348060.8125
188.092102	14283.169922
202.101196	279.980011
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115628
PEPMASS=188.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IpA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115628
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115628
SCANS=1306
53.460499	11561.469727
59.013599	732176.125
59.017399	144588.296875
59.019199	36958.511719
75.744499	10446.860352
78.504601	10571.580078
79.591904	11667.610352
97.212502	10506.080078
100.820999	11607.450195
116.050301	451168.8125
116.060699	37377.140625
142.065994	81499.117188
144.081894	124450.703125
188.071503	493270.59375
188.091507	23283.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115630
PEPMASS=188.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IpA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115630
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115630
SCANS=1307
50.2855	7535.899902
55.918301	6986.350098
59.013599	362337.1875
59.017399	78603.84375
68.337402	6952.600098
104.177002	8847.129883
116.0504	245542.09375
116.395103	7449.640137
142.065994	55926.820312
144.081802	74174.773438
188.071701	224787.5
188.091507	12158.169922
202.100998	304.899994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115632
PEPMASS=188.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IpA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115632
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115632
SCANS=1308
50.239101	3537.830078
55.650002	2990.23999
59.013599	711098.8125
59.0173	166714.703125
59.019299	29554.419922
68.877899	3010.580078
82.228996	3474.060059
90.504402	3335.439941
107.539803	3783.870117
113.6446	3189.110107
116.050301	441247.90625
116.0606	41646.628906
116.065201	15725.299805
141.538803	3984.810059
142.065994	76483.382812
144.081604	139129.703125
144.095505	10476.839844
173.518906	10230.30957
188.071503	465235.8125
188.0923	25353.390625
188.101196	14649.379883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115635
PEPMASS=188.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IpA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115635
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115635
SCANS=1309
59.013599	908104.875
59.017399	204498.5
59.019299	34459.5
66.357201	7671.720215
68.6642	7622.370117
82.094498	8671.830078
116.0504	540072.6875
116.060699	50547.878906
118.063904	8671.959961
121.007004	7874.25
123.540199	10177.299805
142.065994	108745.796875
144.081696	177041.796875
152.622894	9551.639648
154.7892	8071.439941
188.071594	613225.6875
188.0923	32987.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115637
PEPMASS=188.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IpA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115637
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115637
SCANS=1310
58.567902	9546.049805
59.013599	618437.8125
59.017399	135394.5
74.924599	9574.179688
85.959	12512.339844
104.807503	9581.490234
116.0504	426015.0
116.060699	35736.660156
135.5177	9781.400391
142.066101	74529.273438
144.081696	113633.796875
149.519897	8691.209961
153.477402	11569.889648
161.594193	10438.05957
173.496506	26245.609375
188.071594	348060.8125
188.092102	14283.169922
202.101196	279.980011
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115640
PEPMASS=188.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IpA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115640
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115640
SCANS=1311
53.460499	11561.469727
59.013599	732176.125
59.017399	144588.296875
59.019199	36958.511719
75.744499	10446.860352
78.504601	10571.580078
79.591904	11667.610352
97.212502	10506.080078
100.820999	11607.450195
116.050301	451168.8125
116.060699	37377.140625
142.065994	81499.117188
144.081894	124450.703125
188.071503	493270.59375
188.091507	23283.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115642
PEPMASS=188.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IpA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115642
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115642
SCANS=1312
50.2855	7535.899902
55.918301	6986.350098
59.013599	362337.1875
59.017399	78603.84375
68.337402	6952.600098
104.177002	8847.129883
116.0504	245542.09375
116.395103	7449.640137
142.065994	55926.820312
144.081802	74174.773438
188.071701	224787.5
188.091507	12158.169922
202.100998	304.899994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115644
PEPMASS=188.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IpA - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115644
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115644
SCANS=1313
59.013599	65193.5
86.112602	9185.75
95.376602	9468.980469
116.0504	396219.09375
116.060699	34527.089844
123.6343	12636.730469
136.227905	9093.94043
138.819901	8977.429688
142.065994	147309.90625
144.081696	549539.625
144.095505	35878.859375
178.372299	9516.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115646
PEPMASS=188.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IpA - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115646
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115646
SCANS=1314
53.0625	5190.640137
59.013599	7918.990234
74.880798	5363.009766
76.003403	5882.649902
114.935501	6040.109863
116.0504	54716.140625
142.065994	164069.203125
143.069397	40476.300781
144.072906	175925.203125
144.083206	12354.25
202.1017	438.809998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115648
PEPMASS=188.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IpA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115648
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115648
SCANS=1315
59.013599	16646510.0
78.2798	57737.761719
95.945	71589.546875
116.0504	8573409.0
142.066101	1791607.0
143.069595	98934.351562
144.081696	2425750.0
152.035507	392059.8125
188.071594	6310524.0
201.071304	80528.382812
201.292206	105965.0
202.869705	93188.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115651
PEPMASS=188.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IpA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115651
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115651
SCANS=1316
59.013599	16490190.0
61.326099	102334.203125
70.0354	102551.296875
70.091599	108203.0
71.180901	108226.296875
74.113098	96961.882812
109.118797	111294.203125
116.0504	8742201.0
120.091904	99065.882812
142.066101	2006690.0
143.069702	211017.203125
144.081802	2413748.0
152.0354	370739.3125
188.071594	5934354.0
201.070404	241952.5
201.290405	328700.90625
202.872299	398685.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115653
PEPMASS=188.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IpA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115653
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115653
SCANS=1317
58.888699	33581.660156
59.013599	11590450.0
59.018902	317662.8125
59.138901	32815.789062
71.720398	7496.850098
73.183296	8790.320312
104.414497	7710.279785
108.020798	10170.400391
115.705498	15084.080078
116.0504	5706670.0
116.3964	16094.709961
117.053703	37238.429688
118.057404	30296.859375
123.032402	16478.369141
124.040703	14785.959961
129.058502	39066.179688
134.6978	7835.930176
140.050903	11448.759766
142.066101	1879163.0
143.069504	260861.796875
144.072296	733977.1875
144.081894	1400763.0
152.035202	152568.5
170.060303	16732.160156
188.071396	4239806.0
201.070999	12438.730469
201.288498	32657.339844
202.873703	27217.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115655
PEPMASS=188.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IpA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115655
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115655
SCANS=1318
58.888901	28862.109375
59.013599	10234160.0
59.018902	260110.40625
59.138699	28419.970703
115.042801	13270.759766
115.706902	11792.629883
116.0504	5232584.0
116.395699	13578.75
117.053703	49311.960938
118.057297	38459.699219
129.057907	40179.210938
140.050995	20175.050781
142.066101	1988315.0
143.069397	296410.6875
144.072403	965393.375
144.081894	1168425.0
144.101395	27201.480469
152.035294	148763.59375
170.061707	13862.120117
173.503403	12054.549805
187.363907	12413.099609
188.071396	3613044.0
201.289093	31769.570312
202.872604	27218.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115658
PEPMASS=188.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IpA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115658
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115658
SCANS=1319
58.889198	15325.75
59.013599	8811740.0
59.1385	11284.55957
63.599899	8729.490234
67.360901	8018.0
73.824699	8981.219727
115.707298	11152.549805
116.0504	4573595.0
116.3955	9809.650391
117.053703	51025.871094
118.057297	40671.210938
129.057999	20973.949219
140.050507	26361.230469
142.066101	2033523.0
143.069397	358810.5
144.072495	1192269.0
144.082199	879636.875
152.035095	121350.296875
171.759201	10190.219727
188.071396	2987227.0
189.074707	12092.610352
201.071304	12733.0
201.290604	20055.160156
202.871201	19008.369141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115660
PEPMASS=188.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IpA - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115660
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115660
SCANS=1320
59.013599	1703403.0
59.019001	49987.648438
63.466999	7438.200195
82.322998	7910.790039
115.042801	11422.870117
115.707397	12412.860352
116.0504	7076345.0
116.395599	11309.540039
129.058105	23101.289062
142.066101	1048261.0
143.069794	23761.660156
143.607193	17825.609375
144.081696	11669730.0
144.559097	19967.039062
152.035294	146239.5
170.060898	55874.519531
188.071594	2074038.0
189.074799	145448.0
201.070801	13746.230469
201.291107	23807.890625
202.871094	21645.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115662
PEPMASS=188.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IpA - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCC(=O)O
INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115662
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115662
SCANS=1321
59.013599	1519693.0
63.0313	9137.919922
73.560799	7644.620117
82.532303	9328.44043
90.368103	7700.040039
115.043198	10322.419922
116.0504	6733064.0
129.058105	21544.619141
142.066101	1882879.0
143.069504	254186.296875
144.081604	10591630.0
152.035095	53131.019531
158.673599	11075.69043
170.061096	70071.390625
173.486801	9498.209961
188.071503	2764830.0
189.074799	136775.5
201.070694	16518.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115665
PEPMASS=110.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyrrole 2-carboxylate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc([nH]c1)C(=O)O
INCHI=InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
INCHIAUX=WRHZVMBBRYBTKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115665
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115665
SCANS=1322
50.0033	26516.279297
50.006302	8445.19043
51.799	3720.919922
59.792702	3542.459961
61.358398	3887.290039
64.018997	16259.429688
64.023003	8005.259766
65.027298	3227.060059
66.030296	192647.703125
66.034599	5560831.0
66.039101	1034792.0
66.041397	221518.59375
69.793198	3427.0
104.362602	3484.030029
110.024498	710769.8125
110.033997	66084.367188
110.0383	26299.839844
138.521896	3457.679932
146.025208	4284.939941
173.4953	5768.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115667
PEPMASS=110.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyrrole 2-carboxylate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc([nH]c1)C(=O)O
INCHI=InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
INCHIAUX=WRHZVMBBRYBTKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115667
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115667
SCANS=1323
50.003399	29108.099609
50.006302	10612.139648
55.246399	6088.299805
64.018997	19423.289062
66.030296	258638.796875
66.034599	7110933.0
66.039101	1299164.0
66.041298	268638.59375
76.319702	6862.100098
110.024498	953177.875
110.033997	86000.28125
110.0383	36296.558594
146.236694	9375.730469
165.265198	5620.149902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115669
PEPMASS=110.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyrrole 2-carboxylate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc([nH]c1)C(=O)O
INCHI=InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
INCHIAUX=WRHZVMBBRYBTKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115669
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115669
SCANS=1324
50.003399	26547.509766
50.307701	8293.459961
52.207401	10412.870117
52.709999	10014.549805
56.221901	7776.529785
64.019203	20775.460938
66.030296	262763.40625
66.034599	6839358.0
66.039101	1284807.0
66.041397	248210.203125
110.024597	859400.875
110.033997	76588.921875
110.0383	31094.169922
130.528107	7451.47998
141.319	7802.529785
160.674393	7459.810059
202.101807	248.149994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115672
PEPMASS=110.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyrrole 2-carboxylate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc([nH]c1)C(=O)O
INCHI=InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
INCHIAUX=WRHZVMBBRYBTKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115672
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115672
SCANS=1325
50.003601	15003.959961
66.030403	191242.40625
66.034698	4827426.0
66.039101	976156.125
66.041397	174393.703125
68.760002	8138.759766
84.901604	9093.919922
110.024597	655355.625
110.034103	65834.523438
112.011902	8106.27002
120.193802	8078.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115674
PEPMASS=110.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyrrole 2-carboxylate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc([nH]c1)C(=O)O
INCHI=InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
INCHIAUX=WRHZVMBBRYBTKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115674
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115674
SCANS=1326
50.003502	11645.280273
64.667801	6013.080078
66.030296	104508.601562
66.034599	2914963.0
66.039101	546348.375
66.041298	118448.703125
78.382896	7076.290039
103.230301	7084.709961
110.024498	388162.40625
110.033997	34678.800781
128.843704	6729.899902
156.665298	7016.600098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115676
PEPMASS=110.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyrrole 2-carboxylate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc([nH]c1)C(=O)O
INCHI=InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
INCHIAUX=WRHZVMBBRYBTKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115676
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115676
SCANS=1327
50.0033	1078985.0
60.736698	172956.59375
62.800701	191853.203125
64.018898	726855.625
65.027	279357.3125
65.886902	298827.59375
66.034599	230465904.0
66.040901	5820559.0
66.182899	367493.3125
91.0047	176185.0
91.159897	163230.59375
110.024498	21320320.0
201.071594	196448.09375
201.2892	536578.6875
202.873901	548103.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115677
PEPMASS=110.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyrrole 2-carboxylate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc([nH]c1)C(=O)O
INCHI=InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
INCHIAUX=WRHZVMBBRYBTKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115677
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115677
SCANS=1328
50.003399	1153071.0
51.620399	227437.703125
64.019096	647976.875
65.887199	351854.8125
66.034698	232330896.0
66.1828	294303.5
74.893303	180395.5
96.543999	168543.40625
110.024696	19282600.0
201.071198	238363.296875
201.289597	360232.8125
202.873505	418608.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115680
PEPMASS=110.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyrrole 2-carboxylate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc([nH]c1)C(=O)O
INCHI=InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
INCHIAUX=WRHZVMBBRYBTKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115680
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115680
SCANS=1329
50.003201	1071976.0
64.018997	603102.875
66.0345	224262000.0
66.038597	7155480.0
70.212502	188139.0
110.024498	19623410.0
201.071396	376647.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115682
PEPMASS=110.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyrrole 2-carboxylate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc([nH]c1)C(=O)O
INCHI=InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
INCHIAUX=WRHZVMBBRYBTKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115682
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115682
SCANS=1330
50.003201	750386.3125
64.018898	505033.8125
65.026703	213236.0
65.887001	303354.3125
66.034599	224541600.0
66.040901	5501721.0
66.182899	413587.3125
105.821404	161969.59375
110.024498	20049290.0
118.611504	177632.296875
189.217499	214238.59375
201.070007	323454.40625
201.288803	414092.3125
202.873306	459162.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115684
PEPMASS=110.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyrrole 2-carboxylate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc([nH]c1)C(=O)O
INCHI=InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
INCHIAUX=WRHZVMBBRYBTKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115684
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115684
SCANS=1331
50.003201	949017.375
64.018997	509200.5
64.595398	190937.90625
65.887001	343141.5
66.034599	206444496.0
66.040901	5523785.0
66.182701	321612.09375
69.037903	155516.59375
104.179298	176837.5
110.024498	19088610.0
168.0811	202528.296875
173.487701	241935.296875
201.290207	434618.1875
202.872192	425057.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115687
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium 2-(hydroxymethyl)butanoate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115687
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115687
SCANS=1332
60.3228	3122.080078
60.993099	6118.299805
69.034302	270691.6875
69.039101	46997.820312
71.049896	23950.900391
83.930397	4583.660156
87.0382	189319.296875
87.0448	5438216.0
87.051498	711935.1875
87.054703	180899.59375
99.925499	698522.625
99.9338	78112.0625
99.937599	21697.800781
116.928398	504487.5
116.938797	43484.949219
116.943199	16254.740234
117.055496	1095493.0
117.065903	94951.289062
117.070503	36739.75
146.024994	5005.509766
166.450394	3385.370117
173.497101	4244.680176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115689
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium 2-(hydroxymethyl)butanoate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115689
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115689
SCANS=1333
52.525799	14432.860352
55.0186	13821.950195
56.624699	11705.379883
63.034698	11543.599609
65.895897	11065.150391
67.028397	13108.990234
69.034302	386805.0
69.039101	69222.65625
70.368202	12603.570312
71.050003	39580.679688
72.569099	11927.259766
73.192299	12202.799805
87.0383	239251.296875
87.044899	6546782.0
87.051598	902360.3125
87.054703	217919.296875
87.693001	11332.219727
97.368202	12157.55957
99.925499	1059688.0
99.9338	124649.5
106.318001	15262.75
116.928398	746729.625
116.938698	71361.140625
117.055496	1251104.0
117.065804	117825.796875
180.432999	11910.480469
202.101807	274.190002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115692
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium 2-(hydroxymethyl)butanoate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115692
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115692
SCANS=1334
53.134201	22533.939453
69.034302	344746.09375
69.039101	62150.058594
71.050301	45130.101562
87.0382	303336.90625
87.044899	8867857.0
87.051598	1164283.0
87.054703	316004.90625
94.279198	19036.5
99.925499	1065042.0
99.9338	117870.703125
116.928398	829384.875
116.938797	68772.820312
116.943497	28735.019531
117.055496	1795513.0
117.065804	160249.703125
117.070503	62647.359375
173.517593	42650.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115694
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium 2-(hydroxymethyl)butanoate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115694
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115694
SCANS=1335
69.034401	328355.1875
69.039001	42884.96875
87.0382	238206.5
87.044899	7619539.0
87.051598	963433.5
87.054703	272244.90625
99.925499	1066725.0
99.9338	103465.296875
116.928398	828847.875
116.938797	71911.898438
117.055603	1571401.0
117.065804	134504.90625
137.205795	21370.390625
202.101196	226.740005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115696
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium 2-(hydroxymethyl)butanoate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115696
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115696
SCANS=1336
57.241699	7608.890137
58.259701	7413.680176
69.034302	134709.296875
69.038902	20131.5
71.0504	11914.599609
87.0382	92459.789062
87.044899	2794668.0
87.051598	368510.5
87.054703	98392.726562
99.925499	1021774.0
99.9338	110892.0
99.937599	30732.060547
100.780701	8784.139648
109.8004	8404.30957
116.928398	756306.625
116.938698	69970.046875
117.055496	563964.375
117.065804	48618.429688
150.889694	8964.790039
156.719696	8571.969727
166.820496	6976.319824
173.497498	13988.280273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115699
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium 2-(hydroxymethyl)butanoate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115699
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115699
SCANS=1337
56.013199	7083.200195
62.555401	7721.859863
71.050003	34208.839844
87.0382	288891.90625
87.0448	8888209.0
87.051498	1191758.0
87.054703	322490.3125
117.055901	8854.570312
165.306793	8060.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115701
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium 2-(hydroxymethyl)butanoate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115701
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115701
SCANS=1338
78.415199	24263.640625
87.0382	185764.0
87.044899	5908230.0
87.051598	764538.8125
87.054703	206386.40625
104.345802	21435.449219
131.1754	18105.359375
141.395493	18082.849609
141.864594	22511.390625
173.498993	42731.621094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115705
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium 2-(hydroxymethyl)butanoate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115705
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115705
SCANS=1339
87.0383	62071.328125
87.044899	1823040.0
87.051598	237532.203125
87.054703	62718.96875
152.632202	9199.169922
158.452103	8124.27002
202.101807	281.079987
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115708
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium 2-(hydroxymethyl)butanoate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115708
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115708
SCANS=1340
54.010899	132629.09375
69.034203	2483319.0
71.049896	228012.796875
83.374397	57865.230469
87.0448	45330832.0
99.919601	80357.476562
99.9254	922277.375
104.158203	59090.28125
116.9282	639294.375
117.055397	5920790.0
149.300995	69938.09375
176.172104	58405.230469
185.951706	66174.273438
186.530304	67569.84375
201.071304	88197.90625
201.290405	105950.5
202.873001	128979.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115710
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium 2-(hydroxymethyl)butanoate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115710
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115710
SCANS=1341
52.774799	67786.640625
54.010899	129876.601562
69.034203	2949972.0
71.049896	310809.8125
72.802101	70909.28125
73.721603	73753.226562
79.658203	75578.046875
85.653801	78042.882812
87.044701	58451500.0
99.925301	876072.625
116.928101	683423.125
117.055397	7553604.0
136.810394	75460.773438
163.827805	78195.460938
181.703506	74650.546875
201.069305	105142.398438
201.289307	160195.90625
202.872299	118715.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115712
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium 2-(hydroxymethyl)butanoate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115712
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115712
SCANS=1342
54.010899	89655.398438
59.8936	72266.679688
61.055199	73157.671875
69.034203	3051171.0
71.049797	378194.5
72.3228	77401.65625
75.538597	73589.5625
87.0448	54996728.0
99.9254	978935.125
116.9282	609151.375
117.055397	7390041.0
141.213806	87793.359375
146.369293	67005.9375
201.2901	122287.796875
202.872299	125831.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115715
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium 2-(hydroxymethyl)butanoate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115715
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115715
SCANS=1343
54.0107	143732.796875
56.6446	61217.269531
61.312099	68334.8125
69.034203	2826127.0
71.049896	276551.8125
81.022598	64688.828125
87.0448	53785632.0
95.443604	71051.34375
99.9254	1011704.0
102.063301	71108.40625
116.070099	75278.21875
116.9282	660373.3125
117.055397	7077575.0
157.230698	90803.546875
201.071503	86839.398438
201.290604	132067.0
202.870697	123260.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115717
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium 2-(hydroxymethyl)butanoate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115717
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115717
SCANS=1344
53.372898	75095.9375
54.010601	142659.296875
54.605801	71137.53125
69.034203	2112306.0
70.8694	67447.09375
71.049896	188546.5
87.0448	45396420.0
99.919296	85046.65625
99.925301	927222.6875
116.9282	518474.0
117.055397	6258427.0
126.053001	65408.308594
201.069702	91104.226562
201.289703	217097.0
202.872299	164997.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115719
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium 2-(hydroxymethyl)butanoate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115719
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115719
SCANS=1345
54.7103	45146.679688
56.5322	43930.101562
71.049797	272666.8125
86.821098	94303.0625
87.044701	69134400.0
87.269302	103776.796875
99.116699	54276.621094
138.437195	42020.640625
160.160294	52747.78125
201.071594	70760.890625
201.287796	131315.59375
202.874496	131274.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115722
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium 2-(hydroxymethyl)butanoate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115722
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115722
SCANS=1346
71.049797	340900.3125
86.821899	140084.40625
87.044701	82838384.0
87.2686	175738.296875
89.257698	55663.820312
201.290894	219582.5
202.870499	171741.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115724
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium 2-(hydroxymethyl)butanoate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115724
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115724
SCANS=1347
51.572601	67962.28125
54.314602	62357.871094
66.852097	59420.929688
71.049896	306994.40625
86.821701	128934.796875
87.0448	79279112.0
87.268799	178662.796875
144.9552	70291.21875
201.070206	101811.703125
201.290207	264972.5
202.871994	238141.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115726
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium 2-(hydroxymethyl)butanoate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115726
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115726
SCANS=1348
71.049797	241399.296875
86.821503	94390.632812
87.044701	60015088.0
87.268898	115714.5
91.474602	70700.953125
104.439499	78396.390625
191.088104	87422.992188
201.071594	125231.601562
201.289795	196898.90625
202.872299	212196.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115728
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sodium 2-(hydroxymethyl)butanoate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115728
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115728
SCANS=1349
60.338299	42200.570312
62.2589	59617.441406
71.050003	103382.203125
72.929901	47229.519531
86.821602	79528.398438
87.0448	35348912.0
87.2686	74935.273438
89.226898	51198.359375
129.556503	50214.0
201.072205	61716.738281
201.290894	174969.5
202.871399	161800.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115731
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115731
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115731
SCANS=1350
56.050598	178245.5
56.0532	87105.882812
59.013599	545437.125
71.013603	5875378.0
71.018501	956643.5
71.021004	208006.5
84.0457	160699.703125
86.024399	537957.375
86.030701	144569.796875
102.055801	11819330.0
102.064201	1218007.0
102.0681	440143.59375
115.003502	14357600.0
115.013603	1236084.0
115.017998	507007.1875
128.035095	704106.8125
146.045807	8662398.0
146.059998	532330.625
146.066101	322580.3125
148.339096	69751.023438
173.520004	125366.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115733
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115733
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115733
SCANS=1351
56.050598	123856.898438
59.013599	419959.0
71.013603	5583524.0
71.0186	954532.625
84.045601	144552.296875
86.024399	560992.625
102.055801	11288730.0
102.064201	1230523.0
102.068199	390189.09375
104.508499	80552.007812
115.003502	13289450.0
115.013603	1188183.0
115.017998	424890.1875
128.035095	631249.6875
146.045807	7729443.0
146.060104	469433.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115736
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115736
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115736
SCANS=1352
56.050598	195654.40625
59.013699	327714.09375
71.013603	4263968.0
71.0186	677929.0
71.021103	198207.90625
86.024498	503765.1875
90.826698	103654.101562
102.055801	8900466.0
102.064201	947136.1875
102.068199	343534.8125
107.461197	94080.226562
115.003502	10942900.0
115.013702	989070.125
115.017998	344192.90625
128.035095	507112.40625
146.0457	6590736.0
146.060104	409022.40625
146.065796	270576.6875
148.630798	109641.203125
186.610504	83007.90625
204.638504	89953.726562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115738
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115738
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115738
SCANS=1353
59.013699	190824.40625
59.016499	87102.34375
71.013603	2054374.0
71.0186	341562.3125
86.024399	210382.5
90.094299	79514.476562
99.391701	67901.71875
102.055801	4262193.0
102.064201	426672.09375
104.631699	90692.226562
109.097603	69515.453125
115.003502	5369140.0
115.013702	478779.8125
128.035202	313869.3125
142.030594	74272.257812
146.045807	3112314.0
146.059601	194208.796875
148.478607	72240.90625
157.756897	77810.882812
180.271805	69989.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115740
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115740
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115740
SCANS=1354
59.013802	69052.953125
71.013603	772876.0
71.0186	138677.40625
73.092903	34452.269531
73.373299	37270.109375
79.918198	32571.009766
86.025002	65159.730469
102.055801	1831972.0
102.064301	206943.0
111.802399	34230.179688
115.003502	1910862.0
115.013603	168669.09375
128.035294	91899.421875
146.045807	1120897.0
146.059998	71732.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115743
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115743
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115743
SCANS=1355
52.8106	9515.730469
56.050201	85983.578125
59.0135	134766.703125
60.3871	10076.780273
71.013496	1174386.0
84.045097	37600.859375
86.024399	130553.398438
100.0401	12083.099609
102.055702	2424829.0
115.003403	2682058.0
128.035202	118958.898438
146.045593	1039669.0
201.071899	18265.990234
201.289993	46759.171875
202.872192	41438.859375
204.466797	11180.610352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115745
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115745
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115745
SCANS=1356
56.050301	72723.296875
59.0135	115861.296875
64.0411	10662.099609
71.013496	1118239.0
84.045502	29280.330078
86.0243	122400.5
93.094398	11412.530273
102.055702	2197901.0
111.570602	11332.639648
115.003403	2504884.0
128.035095	108668.296875
146.045593	972719.125
173.503799	12044.879883
201.070404	16632.070312
201.291107	41251.96875
202.871002	43028.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115748
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115748
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115748
SCANS=1357
53.8092	9889.570312
55.004299	9164.620117
56.050301	64243.429688
59.0135	121911.0
63.0966	10011.540039
71.013496	1139966.0
82.197998	9598.610352
84.045097	34494.378906
86.019302	9351.269531
86.024399	128644.898438
87.391602	9636.769531
95.969398	11372.360352
102.055702	2354767.0
115.003403	2678962.0
128.035202	107362.296875
146.045593	1131546.0
148.559097	10304.889648
186.748398	13740.549805
201.071396	20486.560547
201.286194	19519.890625
202.875198	18297.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115750
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115750
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115750
SCANS=1358
56.050098	67744.84375
56.052799	15065.769531
59.0135	134637.90625
71.013496	1166844.0
84.044998	40879.96875
86.024399	134784.796875
88.699402	12454.620117
100.039902	16195.349609
102.055702	2214245.0
115.003403	2546647.0
117.805901	12547.589844
128.035095	101878.0
130.383698	12093.919922
146.045593	965985.875
170.020203	12098.660156
190.295395	11743.730469
201.071198	21257.519531
201.286407	22064.669922
202.874695	27925.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115753
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115753
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115753
SCANS=1359
51.0634	8949.099609
56.050201	81019.03125
59.0135	121411.5
71.013496	1065082.0
81.040604	9583.719727
84.045403	28133.480469
86.024399	105655.398438
102.055702	2137245.0
115.003403	2410093.0
128.035095	114830.601562
146.045593	880842.375
156.257996	11607.089844
201.070694	21983.0
201.289093	14928.80957
202.871796	16289.879883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115755
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115755
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115755
SCANS=1360
58.179298	13448.719727
66.736702	10443.669922
68.655899	9350.019531
71.013496	115627.398438
79.273804	10853.620117
83.694603	9926.799805
86.0243	34867.699219
102.055702	1952529.0
114.664497	16342.070312
115.003403	9206608.0
115.344002	15117.120117
128.035095	488213.0
195.292007	10564.219727
201.071198	11312.25
201.289505	25096.779297
202.872101	29113.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115758
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115758
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115758
SCANS=1361
59.013901	11604.120117
71.013496	106558.601562
86.0243	22812.480469
102.055702	1886969.0
114.664101	14092.709961
115.003304	9282015.0
115.344299	24364.330078
128.035095	478162.09375
132.408005	11278.700195
145.623306	10763.950195
175.112198	11402.5
201.071701	15214.509766
201.289795	42268.210938
202.873505	38502.378906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115760
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115760
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115760
SCANS=1362
62.634399	10514.360352
71.013702	95114.46875
79.837097	11718.730469
86.024399	30352.390625
90.972702	12468.009766
98.212997	10962.030273
102.055901	1869566.0
115.003502	8802977.0
120.621399	10192.839844
128.035294	453321.59375
179.392395	12574.650391
201.071594	20518.689453
201.290604	36136.011719
202.871399	36606.871094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115763
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115763
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115763
SCANS=1363
71.013496	109947.296875
77.660103	8898.150391
78.6362	10336.110352
86.0243	20335.259766
92.0877	9627.360352
102.055702	1654840.0
104.403	10638.730469
106.754303	11715.780273
114.6642	25524.880859
115.003403	8307902.0
115.344398	18480.740234
128.035095	461390.1875
133.781097	9596.169922
201.071701	19426.289062
201.289001	35214.328125
202.872696	44660.699219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115765
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Methyl-<scp>D</scp>-aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN[C@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115765
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115765
SCANS=1364
51.618301	10244.089844
71.013496	87427.046875
86.024597	19261.269531
102.055702	1613013.0
115.003403	7503560.0
128.035095	434331.0
150.189102	11581.129883
152.968704	11486.5
201.071198	16173.179688
201.288696	13855.929688
202.875	16264.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115768
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115768
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115768
SCANS=1365
55.0187	126719.5
55.022099	31100.970703
57.034302	27322.960938
59.013599	547986.0
59.017399	116922.796875
59.019299	20169.050781
63.624401	7117.279785
71.008797	25672.419922
71.013603	814323.625
71.0186	137506.5
71.021103	34321.96875
73.029198	44399.910156
74.434799	7563.790039
83.013496	50784.171875
85.029198	46829.039062
89.0242	228495.40625
89.031097	29707.960938
92.787598	7384.830078
101.024101	454586.8125
101.032501	45678.890625
101.0364	17006.259766
113.024002	26995.509766
113.031799	8687.030273
119.035202	20307.089844
131.034698	10302.040039
133.050598	22401.179688
149.045395	10438.719727
151.061005	256412.296875
191.204102	7805.790039
202.101303	286.640015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115770
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115770
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115770
SCANS=1366
55.0187	106185.296875
55.0219	24574.869141
57.034698	18478.330078
59.013599	464523.09375
59.017399	99160.4375
71.008797	22774.609375
71.013603	636408.5
71.0186	112750.0
73.029297	34891.140625
73.033997	17022.5
74.645798	10273.639648
79.947304	8285.790039
83.013603	41136.628906
85.029198	35052.0
89.024101	176806.203125
89.030998	23891.130859
89.703697	8552.05957
93.527199	8670.719727
101.024101	355165.09375
101.032501	44129.121094
113.024101	23180.230469
113.031799	8731.799805
117.420197	8453.589844
119.0354	20917.900391
131.035095	10072.219727
133.051193	17766.460938
151.060898	217168.296875
202.102005	263.359985
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115772
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115772
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115772
SCANS=1367
53.205799	6677.259766
53.324699	7897.919922
55.0187	81856.90625
55.021999	13916.259766
55.091202	8501.370117
55.975399	7438.509766
57.034698	11293.05957
59.013599	366100.3125
59.017399	74055.09375
71.013603	444778.5
71.0186	77542.25
71.825203	8729.290039
73.029297	35831.878906
73.844803	8288.129883
83.013496	35526.859375
85.029198	27459.019531
89.024101	140380.40625
101.0242	257266.5
105.825897	9045.080078
106.612198	8863.490234
107.050499	8436.740234
113.024803	15409.25
119.035103	15151.900391
131.0354	12025.860352
133.051102	16661.849609
151.061005	143221.90625
185.266693	8357.959961
202.100998	270.950012
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115775
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115775
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115775
SCANS=1368
55.0187	19350.019531
57.460999	5917.970215
59.013599	97660.390625
59.0173	20280.640625
71.013603	125664.898438
71.0187	21679.25
73.029503	9783.570312
83.014198	10092.040039
85.0298	10989.240234
89.0243	45853.800781
101.024101	67207.992188
107.050598	8311.719727
111.872498	6485.140137
135.728699	6345.830078
151.061005	43207.269531
151.693695	5534.819824
169.599792	5957.430176
173.496902	13007.530273
175.819595	5749.77002
189.315308	6368.359863
202.101196	298.070007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115777
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115777
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115777
SCANS=1369
55.018799	10907.959961
59.013599	53450.789062
59.0173	13574.959961
64.302002	3661.98999
71.013603	75212.429688
71.018501	11524.719727
83.014	3778.580078
85.029503	4251.459961
89.0242	24799.039062
101.024101	52510.800781
107.050201	8310.450195
133.050995	3992.620117
138.010193	3166.280029
140.109894	3314.110107
151.060898	20689.460938
152.072006	4098.370117
161.839096	4311.609863
193.800598	3518.379883
202.101593	239.220001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115780
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115780
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115780
SCANS=1370
51.917301	5202.470215
57.902	4630.970215
59.013599	27027.199219
71.013702	35268.921875
73.029503	4982.810059
83.014297	5831.160156
89.024101	15570.330078
89.029602	4898.850098
101.0242	86961.953125
106.094101	4961.25
113.0242	24821.410156
131.034698	20123.660156
133.050903	11050.589844
195.950394	5017.810059
202.101105	310.049988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115782
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115782
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115782
SCANS=1371
53.381401	39676.269531
53.3843	38019.75
55.018799	1246838.0
57.034401	163372.796875
58.005798	59169.691406
59.013699	4516341.0
71.013702	5469338.0
73.029297	449022.6875
83.013702	534502.125
85.029297	296994.09375
89.0243	3607968.0
90.834396	42032.359375
101.0243	3184391.0
103.039703	65251.390625
103.945198	51143.191406
107.0504	50218.25
113.0243	177425.296875
119.034798	422159.6875
131.034302	105967.796875
133.050797	143516.203125
138.990097	46545.691406
149.046494	52833.71875
151.061203	924633.625
151.074402	75512.617188
173.486099	96405.882812
201.071503	62663.628906
201.290894	146166.09375
202.871704	108469.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115785
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115785
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115785
SCANS=1372
50.770199	53875.808594
54.912899	52092.371094
55.0187	1318259.0
56.998001	58735.5
57.034401	176742.5
59.013599	4698835.0
59.148102	45767.628906
71.013603	5638753.0
73.029297	444540.09375
83.013702	488497.09375
85.029198	388209.5
89.0243	3598647.0
101.0242	3121725.0
113.024399	232965.203125
119.034798	499637.1875
131.035095	82081.890625
133.050903	133659.0
137.934998	57113.878906
151.061096	1074282.0
173.487396	85059.71875
182.291595	52123.539062
184.954803	53024.421875
201.071304	88852.203125
201.291794	193480.296875
202.870193	164251.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115787
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115787
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115787
SCANS=1373
55.0186	30959.619141
55.482498	27558.910156
59.0135	1506461.0
70.311401	29546.699219
71.013496	2058428.0
73.029297	106435.101562
83.013496	30537.339844
85.029099	189524.203125
89.024002	4529969.0
101.024002	7847604.0
103.040001	50942.0
113.0242	1558406.0
119.034698	2347907.0
131.034805	3272557.0
133.0504	1113880.0
133.0625	41223.769531
201.070099	59148.769531
201.288696	109153.0
202.873398	104283.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115790
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115790
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115790
SCANS=1374
59.013699	1554138.0
70.067902	42844.898438
71.013702	2254976.0
73.029297	131956.09375
85.029503	169416.0
89.0243	4938896.0
101.0243	8573866.0
113.0243	1607001.0
119.034798	2445928.0
127.140297	45703.019531
131.035004	3517599.0
133.050598	1222319.0
201.070694	120545.898438
201.289795	46211.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115792
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115792
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115792
SCANS=1375
56.503899	47260.75
59.0135	1086165.0
71.013496	1453687.0
72.674599	46447.570312
73.029404	91002.34375
85.029099	181657.59375
89.024101	3282594.0
101.024101	5798341.0
113.0242	1180240.0
119.034698	1739663.0
131.034897	2426531.0
133.050507	853965.1875
134.702896	51484.730469
140.683594	49398.640625
154.128693	53685.230469
155.028198	48738.851562
183.731506	57812.539062
201.071198	57709.609375
201.290802	118381.601562
202.871597	151043.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115794
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115794
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115794
SCANS=1376
59.0135	410862.8125
71.013496	653235.875
76.668999	36247.691406
85.0289	48568.761719
87.672302	43734.890625
89.024002	1418419.0
101.024002	2248516.0
113.0242	420175.6875
114.729698	37806.929688
117.377602	40412.339844
119.034698	726559.375
131.034805	996607.0
133.050507	331989.09375
173.483307	76929.15625
201.070999	82340.648438
201.289703	154036.203125
202.872192	161617.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115797
PEPMASS=151.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](CO)O)O)O)O
INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115797
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115797
SCANS=1377
50.875099	17221.900391
54.324902	14060.620117
59.0135	167174.09375
70.154999	14134.889648
71.013496	210099.59375
73.029701	18648.609375
89.024101	447692.3125
99.024696	16190.290039
101.024101	899132.625
107.049797	33379.03125
111.852097	17298.650391
113.0243	154347.796875
119.034798	272088.0
131.034897	365032.40625
133.050598	105171.101562
143.480301	17126.839844
199.308807	16243.549805
201.071106	21348.160156
201.288605	29928.060547
202.872406	30783.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115799
PEPMASS=157.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinylacetone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115799
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115799
SCANS=1378
50.934299	13270.820312
55.0187	310673.5
55.022099	68057.726562
55.372299	16666.529297
57.034302	2127309.0
57.037899	484999.3125
57.039799	81272.953125
59.014099	16485.789062
69.034302	115836.296875
71.049896	1604340.0
71.054901	277792.6875
71.057404	62486.890625
80.026604	39085.328125
95.050003	383115.59375
95.057297	38031.941406
97.029297	359407.3125
97.037003	30108.220703
98.037598	29569.169922
99.000397	134523.703125
99.008499	4245574.0
99.016602	475548.6875
99.020302	147286.40625
113.0606	699241.8125
113.070297	58851.261719
115.039803	4405326.0
115.050003	397548.5
115.054497	151213.703125
157.0504	416432.8125
173.495193	27242.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115801
PEPMASS=157.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinylacetone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115801
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115801
SCANS=1379
52.461201	16230.209961
54.683601	16366.160156
55.0187	319315.1875
55.022099	70443.78125
57.034302	2140626.0
57.037899	473927.59375
57.0397	80959.15625
67.023102	17354.050781
69.034302	111475.203125
71.050003	1795030.0
71.055	294568.59375
71.057297	70082.953125
72.373596	18338.449219
80.026802	39125.789062
81.436798	18338.759766
95.050003	400962.0
95.057503	43385.140625
97.029297	352048.5
97.036903	31700.380859
98.037201	37721.210938
99.000397	137814.0
99.008499	4465240.0
99.016602	488368.1875
99.020302	139431.796875
112.449799	17089.660156
113.0606	810933.8125
113.070297	78299.382812
115.039902	4775516.0
115.050003	412929.3125
115.054497	170690.40625
122.9244	16808.130859
157.0504	455571.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115804
PEPMASS=157.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinylacetone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115804
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115804
SCANS=1380
50.480801	16913.199219
55.0186	361475.8125
55.022099	85568.953125
57.030899	110544.398438
57.034302	2561117.0
57.037899	561773.875
57.0397	103742.796875
69.034302	138139.40625
71.049896	2024217.0
71.054901	341135.6875
71.057404	61385.058594
80.026901	33060.25
82.693398	17756.060547
88.143204	20751.490234
88.978996	17900.380859
95.050003	504879.1875
95.057701	59095.460938
97.029198	421041.0
97.037003	43250.429688
98.037598	36909.800781
99.000298	158401.5
99.008499	5138487.0
99.016602	551473.625
99.020203	169617.296875
102.093002	17991.859375
113.0606	872197.0
113.070198	83947.148438
115.039803	5504932.0
115.049896	473739.0
115.054398	192744.796875
157.0504	589790.375
164.093094	19894.990234
173.499603	42982.828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115806
PEPMASS=157.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinylacetone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115806
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115806
SCANS=1381
50.4916	16498.259766
55.0187	327780.90625
55.021999	72238.773438
57.034302	2380584.0
57.037899	536525.875
57.039799	91574.40625
64.900703	18568.5
69.034302	128617.601562
71.050003	2022992.0
71.054901	337579.0
71.057297	78401.078125
80.026901	30264.689453
89.181999	15417.339844
95.050003	410241.3125
95.057297	38450.441406
97.029297	385943.0
97.037003	35204.589844
98.037201	43129.808594
99.000397	137575.703125
99.008499	4389157.0
99.016602	481402.1875
99.020302	146353.796875
113.0606	741881.6875
113.070297	62731.511719
113.834801	19504.320312
115.039902	4563912.0
115.050003	401438.09375
115.054497	155897.203125
157.0504	442550.59375
173.519302	32022.029297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115808
PEPMASS=157.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinylacetone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115808
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115808
SCANS=1382
54.1479	19143.75
55.0187	281138.8125
55.022202	62790.421875
57.034302	2111164.0
57.037899	467104.09375
57.039799	74443.5
57.4132	14865.929688
64.502899	16730.490234
69.034302	114280.601562
71.050003	1678950.0
71.055	277491.90625
71.057602	56097.910156
74.849403	15848.830078
80.0271	21216.039062
83.870003	18927.429688
92.8284	18977.699219
95.050102	399867.6875
95.057503	37742.839844
97.029297	338152.59375
97.037003	32106.509766
98.037697	25688.880859
99.008598	4242561.0
99.016602	462701.40625
99.020302	135190.5
113.060699	701122.8125
113.070297	60398.421875
115.039902	4539507.0
115.050003	390880.1875
115.054604	162033.5
122.639198	16972.460938
157.050507	389675.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115811
PEPMASS=157.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinylacetone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115811
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115811
SCANS=1383
55.0187	261756.796875
55.022099	64573.75
56.248199	21657.330078
57.0345	16789.609375
58.204899	14147.269531
62.478199	16599.830078
64.618401	21726.160156
91.482597	18413.779297
94.828499	20776.109375
95.050003	88626.351562
97.0298	22897.119141
99.000397	489087.0
99.008499	15187370.0
99.016602	1851625.0
99.020401	556747.5
113.060699	45655.628906
115.039902	2198161.0
115.050003	209169.59375
115.054802	85780.273438
202.101501	404.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115814
PEPMASS=157.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinylacetone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115814
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115814
SCANS=1384
55.0187	267304.09375
55.022099	63768.460938
57.034599	29044.529297
67.083801	15548.05957
95.050102	83667.726562
99.000397	512491.3125
99.008499	16331670.0
99.016602	1780082.0
99.020302	577619.8125
113.061302	37926.0
115.039902	2403845.0
115.049896	208658.59375
115.054703	91953.703125
173.519897	35921.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115817
PEPMASS=157.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinylacetone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115817
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115817
SCANS=1385
50.599701	14914.360352
55.0187	232026.09375
55.022099	52742.78125
79.661598	18370.699219
84.056702	16756.550781
95.049896	95650.71875
99.000397	433155.5
99.008499	13685740.0
99.016602	1505603.0
99.020302	466737.09375
113.061302	36043.878906
115.039902	1986648.0
115.050003	174011.59375
115.054703	68574.21875
146.120407	14677.450195
173.519608	36467.910156
176.075607	16382.969727
181.465195	13409.230469
202.101501	247.029999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115820
PEPMASS=157.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinylacetone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115820
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115820
SCANS=1386
53.3158	15696.290039
55.0187	236780.796875
55.0219	55301.550781
57.0345	21571.609375
61.2043	16590.490234
70.299301	16933.150391
81.919296	19354.25
95.049797	107323.0
97.029999	24855.960938
99.000397	496294.90625
99.008499	15527330.0
99.016602	1785925.0
99.020302	529991.6875
100.078201	19615.820312
113.061203	36090.46875
113.112701	20429.029297
115.039902	2219355.0
115.050003	205948.703125
115.054703	75403.132812
173.497894	40330.171875
202.1017	259.850006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115823
PEPMASS=157.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinylacetone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115823
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115823
SCANS=1387
55.0187	252500.90625
55.022099	66119.757812
72.558998	19467.449219
89.024101	19094.179688
95.050003	116452.296875
99.000397	479354.1875
99.008499	15075590.0
99.016602	1661209.0
99.020302	523190.40625
113.061302	37271.25
115.039902	2079361.0
115.049896	184393.40625
115.054703	86476.132812
121.172798	17529.929688
173.497406	39202.421875
183.430801	18730.849609
202.101395	286.619995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115825
PEPMASS=157.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinylacetone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115825
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115825
SCANS=1388
55.0186	1731049.0
57.034199	10463950.0
59.0135	461416.90625
60.5522	45125.511719
61.411701	54791.359375
69.034203	668985.375
71.049896	8853078.0
80.026497	179460.203125
82.943901	59230.03125
93.034599	63515.980469
95.049797	1786770.0
97.028999	1566444.0
97.930801	301835.1875
98.036797	215521.0
99.008301	16458810.0
103.501801	50823.21875
108.464302	51979.128906
109.726501	60125.710938
112.954597	113979.703125
113.060501	3274852.0
114.9338	534970.3125
115.039803	19094050.0
120.8265	58592.160156
157.050507	1134516.0
201.071396	63134.710938
201.288193	168365.703125
202.873306	162043.203125
204.707199	61370.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115827
PEPMASS=157.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinylacetone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115827
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115827
SCANS=1389
55.0186	1662645.0
56.286598	49598.390625
57.034302	10238560.0
59.0135	373409.8125
69.034203	583125.125
71.049896	9048104.0
77.1791	61962.011719
77.323997	49632.101562
80.026299	179147.0
82.944099	60166.261719
91.807899	45076.511719
95.049797	1742822.0
97.022697	77597.523438
97.029099	1446493.0
97.930702	277780.40625
98.037003	262533.59375
99.008301	17162680.0
112.954102	75436.648438
113.060501	3204529.0
114.9338	566921.3125
115.039803	18591360.0
157.050507	966582.875
201.071594	67329.9375
201.289902	188532.59375
202.872894	182631.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115829
PEPMASS=157.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinylacetone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115829
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115829
SCANS=1390
55.0186	1639987.0
57.034199	9763694.0
59.0135	398862.8125
66.466003	51874.929688
69.034302	549972.875
71.049896	8344064.0
75.390503	52827.769531
79.4608	44650.480469
80.026604	130969.296875
83.050102	50444.199219
95.043602	91539.921875
95.049797	1673223.0
97.028999	1442213.0
97.930801	346154.09375
98.036797	163382.796875
99.008301	15323020.0
112.954498	118212.101562
113.0606	2678303.0
114.9338	499420.90625
115.039803	17010260.0
133.859299	51604.828125
156.944702	78225.773438
157.050598	886681.875
201.291199	146159.203125
202.870605	140896.796875
203.977402	60385.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115832
PEPMASS=157.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinylacetone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115832
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115832
SCANS=1391
54.045502	54103.25
55.0186	1608753.0
57.034199	9494671.0
57.039299	241799.296875
57.153301	47304.109375
59.0135	408920.3125
61.297901	51200.910156
69.034203	573023.125
71.049797	8133185.0
79.295097	52845.179688
80.026398	179556.90625
82.943604	89269.757812
93.034302	59978.558594
94.490097	51930.191406
95.049797	1643289.0
97.029099	1438122.0
97.930801	299263.0
98.037201	170560.296875
99.008301	15143920.0
108.9972	46038.878906
112.954498	135406.703125
113.060501	2832309.0
114.9338	560765.1875
115.039803	16760070.0
157.0504	988055.875
201.070908	90090.101562
201.290497	93052.632812
202.872101	113991.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115834
PEPMASS=157.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinylacetone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115834
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115834
SCANS=1392
55.0186	1297608.0
57.034199	8375880.0
59.0135	315981.6875
60.183601	44114.800781
69.034203	410113.59375
71.049896	7155575.0
75.193398	43948.621094
80.026199	175121.5
82.943901	71741.90625
90.081596	44004.601562
92.394897	54667.199219
95.049797	1552937.0
97.029099	1239887.0
97.931	299051.0
98.036903	243025.40625
99.008301	13867550.0
112.9543	130825.703125
113.0606	2812128.0
114.9338	523647.8125
115.039803	16090910.0
156.390198	49191.480469
156.440994	56795.230469
157.050598	978291.375
164.376907	53565.230469
173.486496	67911.203125
200.059204	51608.308594
201.071396	64931.320312
201.290207	141938.40625
202.871094	135814.59375
206.485901	44516.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115836
PEPMASS=157.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinylacetone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115836
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115836
SCANS=1393
55.018799	404578.8125
65.133301	158643.5
76.427399	139467.09375
89.269203	166822.5
95.049797	1151027.0
99.008301	169879104.0
99.279999	190633.703125
113.060501	415133.40625
114.9338	328146.0
115.039803	22122280.0
194.235306	155226.09375
201.071701	262435.8125
201.290604	320603.90625
202.871902	277634.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115838
PEPMASS=157.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinylacetone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115838
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115838
SCANS=1394
55.0187	301694.90625
57.034302	158030.203125
59.592602	189665.5
95.049797	1004222.0
99.008301	173057104.0
112.954597	191612.203125
113.060501	295717.0
115.039703	21043600.0
125.500198	190243.09375
126.911301	167457.59375
155.996399	204366.40625
201.070602	302393.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115841
PEPMASS=157.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinylacetone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115841
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115841
SCANS=1395
55.0186	438228.59375
57.0341	187557.90625
95.049797	1015680.0
98.737701	370346.09375
99.008301	180888704.0
99.280098	335683.3125
112.387398	136771.5
113.060799	335163.90625
114.933197	275850.40625
115.039803	22665630.0
201.070801	235543.203125
201.289398	409020.3125
202.872192	369852.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115843
PEPMASS=157.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinylacetone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115843
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115843
SCANS=1396
53.210999	152689.203125
53.887699	121068.398438
55.0186	238873.5
57.034199	184907.796875
69.553802	177889.5
95.049797	1144316.0
98.738098	286687.1875
99.008301	172422400.0
99.279701	186708.40625
109.222198	155645.296875
113.061096	334016.90625
114.933899	364657.0
115.039803	20949740.0
181.074493	149643.796875
185.018707	170740.40625
185.095093	146510.40625
201.072403	195152.40625
201.291306	301823.3125
202.870605	337071.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115845
PEPMASS=157.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinylacetone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CC(=O)CCC(=O)O
INCHI=InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)
INCHIAUX=WYEPBHZLDUPIOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115845
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115845
SCANS=1397
55.0187	290235.6875
56.336498	132770.90625
57.034199	157599.296875
63.7346	133076.5
95.049896	970611.875
98.738197	275402.09375
99.0084	172041792.0
99.279999	211823.796875
113.060799	350255.8125
114.933601	313159.3125
115.039803	22606430.0
201.070404	267303.90625
201.291199	390725.40625
202.871307	351408.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115848
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-p-coumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115848
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115848
SCANS=1398
55.243801	22046.240234
56.807701	22285.429688
65.039398	459348.40625
65.0438	91771.976562
69.034599	24717.080078
89.039398	95679.65625
91.055099	1185889.0
91.062302	158950.5
92.026604	114634.5
93.026901	167698.296875
93.034401	5194316.0
93.041801	664746.375
93.045197	170036.296875
104.026604	311835.3125
117.0345	1337685.0
117.044899	128508.203125
117.056	51867.558594
118.042397	31467.619141
119.050003	75516400.0
119.0606	6803212.0
119.0653	2608081.0
121.029198	51635.660156
145.029297	76800.84375
163.039993	7943954.0
163.056702	483214.09375
163.063904	257924.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115850
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-p-coumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115850
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115850
SCANS=1399
65.039497	1212236.0
89.040199	339659.6875
91.055199	3479506.0
91.062202	401796.8125
92.026901	206472.40625
93.034401	17043980.0
93.041801	2077188.0
104.026802	1135823.0
117.0345	4769457.0
117.044601	317393.5
119.050102	236497296.0
119.060699	20215070.0
119.0653	7860784.0
148.605606	201056.203125
160.497604	206929.40625
160.535904	224809.296875
163.039993	22494780.0
163.056702	1304407.0
163.063507	743535.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115853
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-p-coumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115853
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115853
SCANS=1400
50.910999	394198.0
52.929199	446306.1875
65.039398	1497347.0
83.975502	382525.8125
91.055099	4915280.0
93.034401	23140820.0
93.041801	2456888.0
104.026802	1595988.0
111.750397	383620.6875
117.0345	6542809.0
117.044601	545019.125
119.050102	329101088.0
119.060699	27050360.0
119.0653	11008220.0
163.039993	31047290.0
163.056595	1680765.0
163.064407	753794.125
173.517105	924298.5
188.6548	408988.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115855
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-p-coumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115855
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115855
SCANS=1401
65.039398	1776067.0
89.039703	449553.5
91.055099	4180720.0
91.589699	419418.0
93.034302	20792410.0
93.041702	2383411.0
103.275002	442571.1875
104.026604	1524144.0
104.033699	475760.8125
107.447601	423333.5
117.034401	5324614.0
119.050003	283752896.0
119.0606	22576070.0
119.065201	9630359.0
145.323502	463519.8125
163.039902	28144970.0
163.056595	1576854.0
202.101196	268.200012
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115858
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-p-coumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115858
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115858
SCANS=1402
60.300499	488784.59375
65.039398	1599918.0
65.043198	889959.625
72.845901	488766.59375
82.029999	408678.3125
91.055099	3472111.0
92.026802	499472.3125
93.034401	16323320.0
93.041801	1838960.0
104.0271	1114547.0
117.0345	4756709.0
119.050102	225831808.0
119.060699	19481450.0
119.0653	7229098.0
163.039993	26322100.0
163.056793	1467193.0
163.064301	747613.3125
173.498398	885156.0
202.101303	263.579987
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115860
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-p-coumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115860
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115860
SCANS=1403
55.844299	111556.601562
78.839996	118733.0
119.050003	204022208.0
119.060699	17421150.0
119.0653	6735991.0
163.0401	3332691.0
202.101196	252.130005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115863
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-p-coumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115863
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115863
SCANS=1404
54.2272	521126.59375
65.157402	477883.8125
66.797897	438206.8125
72.884598	462595.59375
79.848297	463123.6875
80.761398	533771.875
86.600403	451219.59375
87.040703	503457.3125
110.299202	552653.875
119.050003	197993200.0
119.060699	16509480.0
119.065201	6779420.0
120.130302	514238.8125
147.674194	458403.09375
173.497498	979306.875
193.916107	581311.125
202.100998	331.26001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115865
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-p-coumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115865
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115865
SCANS=1405
94.013901	380013.1875
94.5215	332109.3125
119.050102	74446000.0
119.060799	6400468.0
119.065399	2338826.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115868
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-p-coumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115868
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115868
SCANS=1406
50.077	114249.796875
51.994801	90980.320312
53.184799	92566.992188
55.875301	95937.921875
65.039497	369332.1875
76.9282	97498.40625
84.066101	88045.78125
91.055099	932115.875
93.034302	4708239.0
104.026703	321045.5
117.0345	1159342.0
118.693703	103723.0
119.050102	65139072.0
119.408997	167452.09375
129.3862	96705.476562
163.040207	4247326.0
201.070908	159797.703125
201.289001	387690.1875
202.871796	378754.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115870
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-p-coumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115870
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115870
SCANS=1407
59.441799	50078.699219
65.039597	204651.59375
91.055199	732694.875
93.0345	2981536.0
95.808601	53378.441406
104.026703	134008.59375
117.034599	709181.6875
119.050201	38182680.0
163.0401	2720941.0
163.055695	114589.601562
177.210495	58225.03125
201.070999	69160.617188
201.291504	91915.507812
202.869904	75358.859375
204.867905	60572.738281
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115873
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-p-coumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115873
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115873
SCANS=1408
51.673698	7251.839844
52.766998	7418.140137
53.110901	7363.819824
65.039497	97834.023438
69.739403	10035.790039
72.992699	8673.070312
89.039703	22710.470703
91.055199	281089.0
92.026398	16225.530273
93.034401	1235753.0
100.926201	18067.789062
104.026703	80572.53125
109.941399	9448.780273
116.920898	44526.960938
117.034599	320365.09375
118.042	11292.549805
118.6931	25512.199219
118.992699	111390.601562
119.050102	16650790.0
119.408897	27618.150391
121.029404	10335.400391
142.753601	9436.679688
145.028503	16691.859375
162.893799	18840.189453
163.0401	1207170.0
201.071594	12248.69043
201.289398	23597.949219
202.872299	26871.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115876
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-p-coumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115876
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115876
SCANS=1409
52.692001	8996.730469
61.988499	7549.890137
65.039703	74975.429688
67.816101	8050.379883
73.215698	8019.399902
76.360802	8146.799805
76.883598	7344.200195
89.039597	12827.950195
91.055298	201474.296875
92.026703	23947.970703
93.0345	895014.8125
100.926003	18371.939453
104.026802	55931.320312
109.941498	8754.389648
116.920998	49103.039062
117.034599	232778.203125
118.462799	10562.709961
118.992798	121768.796875
119.050201	11676920.0
121.030296	11546.049805
135.945099	14603.94043
145.029404	10405.929688
145.889801	18165.509766
162.893402	22195.699219
163.040207	850944.625
173.484406	11023.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115878
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-p-coumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115878
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115878
SCANS=1410
61.988201	8424.730469
65.039703	51991.570312
66.522598	7820.629883
66.927597	8998.820312
74.541702	6929.680176
86.648003	8880.799805
91.055298	136850.40625
92.026299	10248.790039
92.996002	8417.509766
93.0345	601998.1875
100.925797	21827.839844
104.026901	33397.5
112.701599	7982.970215
116.920799	69950.523438
117.034698	157955.296875
118.693199	18404.429688
118.992699	135472.296875
119.050301	8282667.0
119.408997	22135.0
135.945099	15282.129883
145.890594	12340.990234
162.8936	22718.25
163.040207	539848.125
165.723999	9958.299805
201.070404	15536.660156
201.288101	35391.160156
202.873703	35877.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115881
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-p-coumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115881
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115881
SCANS=1411
56.413898	759602.625
86.772598	625571.6875
94.367302	647981.1875
119.049896	590583872.0
163.039902	1045596.0
201.071899	748580.3125
201.289597	879665.3125
202.871002	1078986.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115883
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-p-coumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115883
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115883
SCANS=1412
51.916302	639141.6875
53.598	574602.625
67.3937	784066.5
70.047203	696903.0
78.536003	635096.5
82.484398	660864.1875
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96.527298	680327.125
118.693199	1175765.0
119.050003	615303616.0
123.725304	697431.625
178.843094	714036.625
201.070908	1117221.0
201.289703	2290763.0
202.872299	2389461.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115886
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-p-coumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115886
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115886
SCANS=1413
66.366699	668529.125
72.849998	700682.125
101.477097	772456.875
119.049896	597778688.0
163.039902	841320.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115888
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-p-coumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115888
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115888
SCANS=1414
59.2048	641325.625
118.693298	839877.0
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173.503006	904153.8125
199.671005	725995.375
201.072098	780716.8125
201.289505	2540642.0
202.872696	2644282.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115890
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-p-coumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115890
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115890
SCANS=1415
66.127098	485904.3125
76.972801	523614.8125
83.356201	529724.5
118.692703	1153740.0
119.049896	394363712.0
119.408897	876634.1875
130.202698	586098.625
201.070496	1015654.0
201.289703	2465728.0
202.872498	2417999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115892
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-caffeic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115892
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115892
SCANS=1416
52.470901	3636.820068
60.269001	3261.209961
76.954002	3508.939941
79.054703	3340.290039
89.039398	15855.400391
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106.042801	6774.129883
107.050003	18421.769531
109.029198	4715.649902
117.034897	8629.410156
134.037201	130161.5
134.050003	8874.129883
135.044998	707023.375
135.057693	50219.640625
135.063293	23390.439453
150.953995	13117.759766
158.951096	14568.44043
158.964493	4944.580078
164.034805	4085.860107
173.498306	6597.560059
179.034897	154668.5
179.054993	14245.259766
180.899506	3501.97998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115894
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-caffeic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115894
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115894
SCANS=1417
59.454601	3349.340088
68.038902	3288.469971
69.3144	3044.810059
73.565102	4284.850098
79.513397	3987.110107
84.990799	5418.370117
89.039398	19448.449219
91.004402	3169.590088
91.055496	4526.5
92.995499	3239.560059
101.498703	3197.949951
106.042702	6576.359863
107.049896	17692.169922
108.021797	4719.75
117.033997	10006.839844
122.959396	8589.769531
134.037201	120300.796875
134.050003	9052.360352
135.044998	649634.875
135.057693	47802.289062
135.063507	22685.310547
150.175095	3855.629883
150.953903	15071.349609
158.950806	12614.089844
158.965103	4282.02002
179.034805	145458.0
179.055298	14268.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115897
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-caffeic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115897
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115897
SCANS=1418
84.866402	3236.639893
89.0392	12262.730469
91.055298	5531.330078
91.675301	3199.439941
105.932404	4591.189941
106.042801	5290.459961
107.050201	26192.039062
117.034798	7111.740234
117.724602	3485.469971
122.959396	7934.569824
124.955101	3637.070068
134.037201	95491.960938
134.049606	6717.459961
135.044998	632282.625
135.057693	45886.160156
135.063507	22608.529297
150.953796	11253.75
158.950699	13564.150391
164.035004	5190.169922
178.956604	3413.699951
179.034897	159847.40625
179.055405	12371.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115899
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-caffeic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115899
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115899
SCANS=1419
64.010902	3697.01001
68.9953	3471.389893
69.189003	4217.930176
75.395897	3276.800049
84.990601	4082.47998
89.039398	16324.620117
91.055397	6205.259766
107.050003	17398.0
109.029602	4838.620117
116.043602	3400.02002
117.034599	10050.530273
122.959503	7291.959961
130.809204	3801.790039
134.037201	91338.882812
134.049393	5783.879883
135.044998	582800.375
135.057693	41151.511719
135.063507	22042.509766
141.769394	3747.370117
146.101593	3445.830078
150.953995	12372.070312
158.950897	12982.549805
173.499298	6714.009766
179.034805	129468.5
179.055405	13282.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115902
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-caffeic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115902
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115902
SCANS=1420
54.018501	3360.719971
63.311699	3515.870117
64.2733	3652.669922
82.916901	3078.219971
84.990898	6039.390137
89.039299	10631.450195
91.055496	4166.470215
93.033997	3249.889893
99.601799	4524.680176
107.050201	15105.019531
117.035103	9220.839844
122.959503	7209.330078
128.259003	3494.209961
134.037201	96257.109375
134.049606	5578.149902
135.044998	557833.625
135.0578	40111.148438
135.063507	19530.859375
150.783401	3543.47998
150.954193	15193.290039
158.951004	13454.089844
168.281403	4350.959961
178.561203	3808.01001
179.034897	118690.296875
179.055298	11577.80957
187.285095	3958.699951
202.101395	221.330002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115904
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-caffeic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115904
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115904
SCANS=1421
53.864601	39192.019531
63.636398	35596.28125
78.838097	42791.351562
107.623901	45744.0
135.044907	93821520.0
135.057602	6784186.0
135.063202	3369479.0
179.034897	19742930.0
179.054001	995280.8125
179.062195	659032.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115906
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-caffeic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115906
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115906
SCANS=1422
61.215401	535106.875
75.839203	578033.3125
135.044998	204035104.0
135.057693	15751770.0
135.0634	7175132.0
173.520203	797589.8125
179.035294	1570778.0
202.101303	251.220001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115909
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-caffeic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115909
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115909
SCANS=1423
50.088902	378775.59375
58.121101	330232.90625
59.7136	357015.6875
100.821098	414893.8125
126.613098	336583.1875
135.044998	105935104.0
135.057693	7890764.0
135.063293	3454783.0
148.210403	378418.5
173.521606	846651.875
179.036102	831742.0
202.101395	522.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115911
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-caffeic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115911
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115911
SCANS=1424
52.598	12159.519531
57.975399	26423.480469
59.013599	73791.390625
67.196999	13232.129883
68.107399	13187.389648
70.221298	12201.629883
79.055298	24228.619141
84.247704	12856.5
89.034203	19296.839844
89.039398	320797.5
91.055199	105144.796875
93.0345	20834.289062
95.050598	13504.269531
106.042297	113352.101562
107.050102	362427.09375
108.0215	76426.609375
109.029404	55559.300781
114.936501	14535.849609
117.034401	197351.59375
122.133202	13654.429688
132.021805	17317.970703
133.029999	38841.359375
134.037399	1861677.0
134.614105	20473.849609
135.044998	10746840.0
173.485504	22528.289062
178.881195	17137.519531
179.034897	1869962.0
201.289307	48909.578125
202.873001	49056.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115914
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-caffeic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115914
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115914
SCANS=1425
52.420799	14743.019531
56.109798	13934.169922
57.095402	12957.75
57.9757	23433.929688
59.013699	74490.96875
59.7262	13104.530273
79.055298	26453.820312
89.039597	304857.1875
91.055199	99130.976562
93.034599	21190.369141
95.049896	17489.25
106.042503	97975.15625
107.050301	298628.3125
108.021797	74919.617188
109.029602	54323.460938
117.034599	185833.59375
133.0298	51071.550781
134.037506	1869601.0
134.613495	23368.949219
135.045197	9891024.0
157.707306	20089.230469
179.035004	1778979.0
201.070694	28026.029297
201.286896	50397.949219
202.875397	52287.699219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115915
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-caffeic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115915
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115915
SCANS=1426
57.975498	29698.570312
59.013599	84557.6875
62.508099	17122.380859
68.217201	14116.679688
79.055397	33576.679688
89.039497	302293.1875
91.055199	68142.976562
93.034897	24207.570312
106.042297	114527.796875
107.050102	338361.90625
108.021599	80961.320312
109.029503	58789.851562
117.034401	161258.5
132.022507	20233.070312
133.029404	50211.480469
134.037292	1882110.0
134.6147	17802.679688
135.044998	10435490.0
173.903503	19242.900391
179.034897	1852809.0
201.072006	21686.050781
201.290894	40465.191406
202.871201	39939.261719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115918
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-caffeic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115918
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115918
SCANS=1427
52.821098	15771.44043
57.975498	22158.179688
59.013599	65130.039062
76.286697	15491.830078
79.055199	25437.189453
89.034203	17030.140625
89.039497	307293.8125
91.055199	90610.953125
93.034401	33163.109375
106.042397	128142.203125
107.050102	310801.5
108.0215	57547.628906
109.029602	56000.789062
116.569397	14892.429688
117.0345	200185.296875
133.029495	62035.03125
134.037292	2005617.0
134.6138	24308.199219
135.044998	10825790.0
135.478897	16095.469727
173.486496	28869.529297
179.034897	1851189.0
201.071106	36301.121094
201.289505	54157.96875
202.871994	59315.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115920
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-caffeic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115920
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115920
SCANS=1428
51.217098	13340.200195
57.975498	29647.109375
59.013599	63400.679688
63.640301	18192.919922
68.306999	13797.820312
75.331497	14986.469727
79.055901	19091.650391
89.034302	24066.320312
89.039497	311489.3125
91.055099	92772.859375
91.2873	16815.769531
93.034599	19614.630859
106.042397	113940.296875
107.050102	333639.09375
108.021797	66017.671875
108.733803	18014.75
109.029602	46400.539062
114.936203	18824.140625
117.034401	187077.0
133.029602	42044.171875
134.037292	1921696.0
135.044998	11146390.0
135.478897	16899.039062
164.033997	22808.359375
179.034897	2004385.0
201.071503	24102.599609
201.289093	44473.828125
202.872696	44951.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115923
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-caffeic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115923
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115923
SCANS=1429
79.410004	15135.610352
135.044907	11430380.0
152.677902	16502.439453
179.034607	61107.75
201.070602	28966.369141
201.292007	47042.199219
202.869995	49459.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115929
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-caffeic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115929
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115929
SCANS=1430
134.6138	31240.900391
135.044907	11961730.0
135.477905	33158.359375
154.824799	14832.900391
173.501999	19363.650391
179.035294	56305.128906
201.071503	30982.619141
201.2901	65196.441406
202.872101	73170.71875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115932
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-caffeic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115932
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115932
SCANS=1431
55.3465	13380.209961
72.680603	14011.570312
78.9198	14723.349609
96.647697	14862.379883
135.044907	11427700.0
179.035797	36327.371094
201.070602	27477.859375
201.288406	25902.810547
202.873596	27131.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115934
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-caffeic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115934
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115934
SCANS=1432
64.803802	14630.299805
65.999702	15646.679688
94.925003	15877.879883
120.215103	16086.759766
134.614197	23223.380859
135.044907	11240890.0
135.477905	23401.289062
173.485001	24209.869141
179.034698	50978.53125
201.069794	49963.0
201.2892	86113.09375
202.872498	86483.132812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115936
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-caffeic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115936
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115936
SCANS=1433
62.324799	16229.830078
62.759499	16284.160156
92.0494	18445.289062
98.009399	16133.209961
111.476799	18543.519531
135.044907	11598530.0
139.911194	19629.349609
173.502899	29772.800781
179.035706	27858.0
201.071701	40260.429688
201.289093	40004.71875
202.872803	39285.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115938
PEPMASS=188.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Kynurenic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115938
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115938
SCANS=1434
50.003601	109476.703125
51.172401	57363.851562
65.998299	1682992.0
66.002701	289009.0
68.014397	129159.898438
70.017097	51499.921875
92.051003	99416.5625
102.034599	2143447.0
102.042999	230525.5
115.042297	314898.90625
116.050301	1985562.0
143.037399	272020.8125
144.045197	122979200.0
144.059296	7694195.0
144.065002	4082926.0
173.498199	223891.5
183.387802	57745.410156
188.035202	3678693.0
188.056107	181507.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115941
PEPMASS=188.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Kynurenic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115941
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115941
SCANS=1435
51.392799	203706.0
65.998299	2368096.0
66.002701	586625.375
94.4711	242295.703125
102.034698	3609791.0
108.250702	222523.296875
115.043503	517547.90625
116.0504	2955244.0
141.764893	280511.6875
143.038193	335764.59375
144.045303	195864704.0
144.059494	12287830.0
144.065201	6545044.0
166.259903	232463.59375
170.162201	274848.1875
188.035294	5771568.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115943
PEPMASS=188.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Kynurenic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115943
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115943
SCANS=1436
64.944199	311603.5
65.998299	2920632.0
70.871002	364208.3125
84.790001	347166.6875
88.655998	371372.8125
97.7799	279260.40625
102.034599	2962306.0
115.042702	462397.59375
116.050499	2955403.0
117.0448	332591.1875
143.0383	532054.1875
144.045303	210279600.0
144.059494	13252920.0
144.065201	7431044.0
160.085007	363213.8125
173.496902	1300455.0
188.035294	5488554.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115945
PEPMASS=188.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Kynurenic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115945
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115945
SCANS=1437
51.783298	293771.3125
52.753899	353833.8125
58.739799	304049.6875
65.998299	2074580.0
72.797302	330964.90625
84.952904	323860.40625
102.034599	2457379.0
105.2164	315918.8125
116.0504	2627440.0
118.954399	278693.6875
135.825897	312970.8125
143.038605	440799.8125
144.045303	184187200.0
144.059402	13345420.0
144.065308	5866419.0
151.080307	300781.8125
161.793106	290799.0
173.5186	1270080.0
183.924805	307934.40625
188.035294	4840335.0
203.132095	305998.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115947
PEPMASS=188.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Kynurenic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115947
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115947
SCANS=1438
62.4636	251852.703125
65.998299	1983910.0
84.413696	244130.703125
102.034599	2490117.0
115.043404	261596.59375
116.0504	2049277.0
127.204399	261560.40625
143.037598	410770.1875
144.045303	141625600.0
144.059402	9156393.0
144.065201	4618283.0
188.035294	3354508.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115949
PEPMASS=188.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Kynurenic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115949
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115949
SCANS=1439
65.999199	11948.719727
70.915802	3733.929932
143.037506	16879.800781
143.536407	6543.27002
143.548096	5242.339844
144.045197	14576250.0
144.059402	984728.625
144.065201	474148.90625
144.558395	7741.759766
173.518005	6261.839844
188.035294	2060379.0
188.056107	100226.601562
188.064606	66378.546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115952
PEPMASS=188.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Kynurenic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115952
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115952
SCANS=1440
55.442299	204516.59375
77.246803	219058.09375
119.931999	222287.59375
128.319702	250979.90625
129.439697	220557.296875
142.360306	224207.203125
144.045303	168965904.0
144.059494	10852810.0
144.065201	5688252.0
160.768707	208532.59375
171.275208	275225.90625
173.496597	786295.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115954
PEPMASS=188.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Kynurenic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115954
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115954
SCANS=1441
51.826302	283862.09375
73.487198	314886.59375
110.549103	284715.3125
134.740097	290672.90625
144.045303	115414304.0
144.059494	7703566.0
144.065308	3706938.0
202.1017	377.619995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115956
PEPMASS=188.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Kynurenic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115956
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115956
SCANS=1442
52.762699	137679.5
60.088001	131898.59375
70.233902	136872.296875
135.290405	143335.203125
144.045303	62336208.0
144.059494	4144796.0
144.065308	2001885.0
146.025406	148815.90625
149.710602	141379.59375
202.101593	460.040009
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115959
PEPMASS=188.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Kynurenic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115959
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115959
SCANS=1443
65.998199	7764266.0
68.013702	574915.8125
86.599297	595000.8125
90.454102	536747.3125
90.997398	488497.40625
94.535202	444991.6875
102.028099	712054.1875
102.034599	10355450.0
115.042702	1310678.0
116.050201	8937413.0
143.037796	1216756.0
143.570007	1150367.0
144.045197	560409024.0
144.522995	1109430.0
164.886505	533541.6875
173.503601	1224550.0
188.035202	10935670.0
201.071396	1249834.0
201.288193	1572965.0
202.872803	1534346.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115961
PEPMASS=188.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Kynurenic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115961
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115961
SCANS=1444
65.998199	8424665.0
68.013702	778830.8125
73.522797	504218.5
98.6381	627609.125
102.034599	10421700.0
115.042702	1271557.0
116.050201	9486718.0
143.037506	1326082.0
143.569794	1104175.0
144.045303	574640704.0
144.522797	875614.8125
188.035095	11533990.0
201.070801	1654614.0
201.289993	1528925.0
202.873001	1844332.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115964
PEPMASS=188.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Kynurenic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115964
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115964
SCANS=1445
58.909599	613640.5
65.998199	8398453.0
68.013901	777950.5
69.906403	567009.3125
73.855202	542187.625
74.437401	519656.09375
82.719597	704949.875
102.0345	10571870.0
102.946999	596591.5
115.042297	1976264.0
116.050301	9411835.0
143.037994	1578249.0
144.045197	603728320.0
144.521194	1119458.0
173.506607	1091221.0
186.248993	656933.5
188.035202	11368630.0
196.196106	687721.875
201.292206	1773192.0
202.871399	1458599.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115966
PEPMASS=188.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Kynurenic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115966
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115966
SCANS=1446
51.163101	456121.90625
55.1884	737782.5
65.998199	7765364.0
66.162399	565706.8125
68.811699	573763.375
69.288696	682812.0
71.946404	625295.8125
73.862999	534440.875
84.973602	664555.8125
102.028198	739517.375
102.0345	10960550.0
115.042702	1111399.0
116.050301	7145547.0
143.037399	1029935.0
143.570099	1305685.0
144.045197	519268000.0
144.522797	1378919.0
188.035202	11653550.0
201.070602	972291.8125
201.289505	2521080.0
202.872803	2449867.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115968
PEPMASS=188.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Kynurenic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115968
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115968
SCANS=1447
65.998199	8356949.0
67.226501	498672.09375
76.896896	558595.875
78.729897	495698.90625
102.034599	9720848.0
115.042999	1287398.0
116.050301	8065654.0
143.037201	1429372.0
143.570404	963980.875
144.045197	519210496.0
144.523102	858080.875
168.897293	559588.375
173.505997	992301.3125
188.035202	9931459.0
201.289902	1713750.0
202.872604	1635581.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115971
PEPMASS=188.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Kynurenic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115971
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115971
SCANS=1448
90.879501	469839.3125
123.914703	486116.0
143.038696	675402.1875
143.570801	733028.6875
144.045197	459849504.0
144.520798	678382.8125
173.502701	733110.8125
201.071594	540837.875
201.291794	1769363.0
202.870697	1913167.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115973
PEPMASS=188.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Kynurenic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115973
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115973
SCANS=1449
81.697998	464845.5
94.7742	462140.3125
100.6623	460200.8125
143.038193	469938.3125
144.045303	498797504.0
144.521805	971986.5
173.484299	931086.3125
189.676407	524517.5
201.070206	954145.875
201.291306	1871839.0
202.871002	1785594.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115975
PEPMASS=188.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Kynurenic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115975
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115975
SCANS=1450
59.624802	547525.0
87.845596	610659.6875
92.032898	593170.3125
143.569901	817154.8125
144.045303	468144096.0
144.522705	801363.125
179.200302	547319.375
201.070694	1323000.0
201.289093	2653980.0
202.873306	2510291.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115977
PEPMASS=188.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Kynurenic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115977
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115977
SCANS=1451
94.543701	526160.8125
144.045303	448825312.0
144.523193	755663.8125
173.484406	1283652.0
201.071594	1617253.0
201.288406	2254947.0
202.873596	2137046.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115980
PEPMASS=188.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Kynurenic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(=O)cc([nH]2)C(=O)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115980
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115980
SCANS=1452
58.0881	526635.3125
66.006897	509933.59375
138.984894	479868.0
143.570297	588422.125
144.045197	255584096.0
144.522293	512493.1875
201.289703	2606591.0
202.872406	2374895.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115982
PEPMASS=207.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Benzylsuccinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
INCHIAUX=GTOFKXZQQDSVFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115982
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115982
SCANS=1453
55.657001	493480.59375
59.013599	5592670.0
59.017399	1125116.0
84.264702	574380.875
86.298103	851393.375
91.055	12853600.0
91.061996	1591715.0
98.000702	6402389.0
111.881302	580939.8125
117.070702	1681228.0
119.0867	643923.8125
137.478394	666683.3125
145.065598	5783629.0
163.076401	164269408.0
163.093307	8965493.0
163.100204	5153057.0
189.055603	12725550.0
202.101303	272.609985
207.066299	77224816.0
207.090302	2904062.0
207.100204	2403505.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115984
PEPMASS=207.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Benzylsuccinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
INCHIAUX=GTOFKXZQQDSVFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115984
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115984
SCANS=1454
52.7314	680835.875
59.013599	5723335.0
78.744102	734221.3125
84.280403	654134.6875
85.108002	757558.6875
91.055099	13440010.0
91.061996	1433778.0
98.000801	6633532.0
117.070702	1993666.0
119.086899	919369.3125
145.065796	6635116.0
163.076401	162616096.0
163.093201	8591567.0
163.100296	5912106.0
189.055603	11475430.0
202.101196	213.320007
207.066406	83012144.0
207.090393	3249695.0
207.099792	2243471.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115987
PEPMASS=207.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Benzylsuccinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
INCHIAUX=GTOFKXZQQDSVFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115987
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115987
SCANS=1455
59.013599	6280989.0
59.0173	1626550.0
67.070702	741645.1875
71.013901	1132678.0
91.055	12839210.0
91.061897	1816637.0
98.000801	6667601.0
117.070702	1579414.0
145.065598	5459639.0
163.076401	133536000.0
163.093307	7284089.0
163.100204	4410182.0
189.055695	9211295.0
207.066299	61677180.0
207.090302	2325010.0
207.099701	1905758.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115989
PEPMASS=207.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Benzylsuccinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
INCHIAUX=GTOFKXZQQDSVFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115989
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115989
SCANS=1456
57.196201	734631.6875
59.013599	4579358.0
68.368202	676606.125
74.267197	800078.1875
91.055099	8746656.0
91.062103	943015.3125
94.096603	764635.625
98.0009	4705375.0
119.086304	853470.6875
145.065704	3766961.0
161.011703	743784.875
163.076401	109885504.0
163.093201	6096647.0
163.100494	3523724.0
189.055695	7158938.0
202.100906	296.519989
207.066299	49961840.0
207.090195	1680888.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115991
PEPMASS=207.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Benzylsuccinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
INCHIAUX=GTOFKXZQQDSVFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115991
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115991
SCANS=1457
51.271599	641049.1875
59.013599	2762514.0
91.055099	7563605.0
91.062103	834619.3125
98.000603	3383571.0
117.071198	1197796.0
124.555397	512838.09375
136.813095	652524.375
145.065598	3228835.0
145.335007	602714.6875
163.076401	80264760.0
163.093201	4627948.0
163.100494	2751550.0
189.055496	5194245.0
202.101303	354.48999
207.066299	40868168.0
207.089493	1608699.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115994
PEPMASS=207.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Benzylsuccinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
INCHIAUX=GTOFKXZQQDSVFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115994
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115994
SCANS=1458
56.5611	98596.28125
73.5774	114307.898438
91.055496	271882.8125
98.0009	588169.375
117.071701	243731.09375
119.0868	330692.90625
145.065598	1055175.0
163.076294	232152896.0
163.093094	13374840.0
163.100204	7643177.0
173.497406	199108.703125
189.055603	32496230.0
189.076904	1504715.0
189.085297	972550.375
202.100693	242.470001
207.066299	8104998.0
207.090393	328506.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115996
PEPMASS=207.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Benzylsuccinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
INCHIAUX=GTOFKXZQQDSVFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115996
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115996
SCANS=1459
58.8605	498118.6875
64.898598	509555.3125
87.541496	492194.40625
91.318398	504298.40625
98.001198	1023659.0
114.400002	490187.3125
145.065796	2241481.0
163.076294	452909696.0
163.093094	26604340.0
163.100296	15166220.0
178.229401	523831.1875
189.055603	54845088.0
189.076797	2521298.0
189.084503	1585955.0
202.101593	240.979996
207.066803	1481174.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006115999
PEPMASS=207.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Benzylsuccinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
INCHIAUX=GTOFKXZQQDSVFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006115999
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006115999
SCANS=1460
55.311901	786744.625
58.695202	812631.5
61.7966	780294.625
77.205299	785380.6875
82.618301	755857.625
116.272102	906685.3125
140.945297	996751.5
142.520599	1042623.0
145.066696	1281355.0
163.076401	364125888.0
163.093201	21052750.0
163.100296	12503690.0
173.497101	1268058.0
187.206299	895660.3125
189.055603	44366208.0
189.076904	2398123.0
202.101501	327.690002
207.066895	1114919.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116001
PEPMASS=207.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Benzylsuccinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
INCHIAUX=GTOFKXZQQDSVFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116001
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116001
SCANS=1461
54.046902	672282.125
67.626701	806972.625
96.240997	694238.3125
145.066101	1433288.0
151.742294	684641.625
163.076401	264872800.0
163.093201	14762360.0
163.100204	8398074.0
189.055496	34497712.0
189.076202	1273038.0
194.059097	714844.625
202.101807	326.98999
205.622604	719007.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116003
PEPMASS=207.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Benzylsuccinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
INCHIAUX=GTOFKXZQQDSVFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116003
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116003
SCANS=1462
74.759804	357523.09375
81.780998	372548.3125
116.986198	372334.6875
125.042099	379439.40625
145.066498	537718.1875
163.076401	117297200.0
163.093307	7636481.0
163.100494	3769463.0
189.055603	14930120.0
189.076294	738406.3125
202.101105	358.209991
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116006
PEPMASS=207.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Benzylsuccinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
INCHIAUX=GTOFKXZQQDSVFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116006
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116006
SCANS=1463
59.013599	6637537.0
60.819302	330016.5
71.013802	486043.09375
88.188698	365396.3125
91.055099	15357230.0
91.729897	366390.40625
98.000603	6092462.0
106.408203	368422.8125
111.153801	403286.6875
117.070801	1397819.0
119.086403	3596871.0
125.1875	362484.90625
143.049606	409270.1875
145.065796	4686892.0
152.915604	351699.90625
163.076508	116499904.0
163.652802	402773.8125
177.049194	382305.09375
189.055603	8120895.0
201.2892	1369269.0
202.872894	1408059.0
207.066299	47554460.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116009
PEPMASS=207.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Benzylsuccinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
INCHIAUX=GTOFKXZQQDSVFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116009
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116009
SCANS=1464
52.921001	395491.40625
56.069901	409118.40625
59.013599	7490377.0
64.415497	361684.6875
67.867203	358362.0
70.791	364758.90625
79.544502	395360.5
91.055099	15439220.0
98.000603	4914671.0
112.265999	408073.8125
117.070602	1245550.0
119.086502	3931426.0
126.395599	377565.5
143.050903	395027.1875
145.054001	499162.3125
145.065796	5237042.0
147.712799	529530.125
163.076508	117275200.0
188.380295	442465.1875
189.055695	9289489.0
201.071304	884719.125
201.290497	870656.875
202.870605	1019033.0
207.066299	49346200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116011
PEPMASS=207.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Benzylsuccinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
INCHIAUX=GTOFKXZQQDSVFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116011
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116011
SCANS=1465
59.013802	6242472.0
69.378502	418047.09375
71.014099	521906.8125
80.2658	490926.90625
91.055298	17342040.0
98.0009	5152784.0
117.071198	1162841.0
119.086601	3521152.0
145.065796	4929634.0
163.076599	121179504.0
164.079697	475062.3125
189.055695	9351645.0
201.071503	634953.375
201.288406	1421632.0
202.873398	1469893.0
207.066299	48751368.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116014
PEPMASS=207.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Benzylsuccinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
INCHIAUX=GTOFKXZQQDSVFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116014
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116014
SCANS=1466
50.648399	363995.8125
51.1665	399841.8125
55.058102	462658.3125
59.013802	7312973.0
71.014099	664023.125
73.809898	469922.90625
76.628899	448190.0
77.564201	406438.0
91.055199	15165940.0
94.129997	445230.8125
98.000801	5734366.0
116.002296	510656.8125
117.070999	1079860.0
119.086502	3277085.0
145.065903	4889030.0
150.449997	532958.875
163.076508	117936096.0
189.025299	476744.5
189.055695	8519786.0
201.071304	802610.875
201.2892	1463658.0
202.872803	1564674.0
207.066299	46077008.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116016
PEPMASS=207.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Benzylsuccinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
INCHIAUX=GTOFKXZQQDSVFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116016
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116016
SCANS=1467
51.784801	327694.90625
59.013599	5650730.0
68.950996	341062.0
85.502403	378410.90625
86.245903	317434.0
91.012199	348175.5
91.055099	13074930.0
98.000603	4609917.0
106.961098	345805.0
117.070702	1187458.0
119.086502	2733241.0
145.065704	3489068.0
163.076508	94516032.0
173.486404	708047.3125
189.055695	7126026.0
196.600204	440060.40625
199.704895	387039.5
201.071594	505126.40625
201.288605	1376232.0
202.873901	1204095.0
207.066406	38214100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116019
PEPMASS=207.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Benzylsuccinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
INCHIAUX=GTOFKXZQQDSVFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116019
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116019
SCANS=1468
58.571999	284339.0
65.534203	275518.09375
84.8013	327798.8125
87.541496	267229.59375
90.777397	309010.3125
91.055496	539805.8125
119.086403	1701815.0
145.065796	705724.8125
162.504196	366931.3125
163.076401	302684288.0
163.650604	491021.6875
164.080002	699880.3125
173.504395	436992.5
189.055603	42795660.0
201.290298	839326.5
202.872101	899982.0
207.065796	893909.125
216.526703	321841.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116021
PEPMASS=207.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Benzylsuccinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
INCHIAUX=GTOFKXZQQDSVFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116021
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116021
SCANS=1469
82.374397	354282.90625
91.055397	472278.40625
98.000801	494564.40625
102.783401	373766.6875
119.086403	2067136.0
126.387802	384519.5
138.993698	332453.59375
145.065506	1061211.0
160.738205	399707.40625
163.076401	328185792.0
164.079605	630764.375
189.055603	43537100.0
201.071594	534947.0
201.289597	850318.875
202.872192	879779.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116023
PEPMASS=207.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Benzylsuccinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
INCHIAUX=GTOFKXZQQDSVFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116023
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116023
SCANS=1470
52.498901	422283.09375
65.1408	405741.1875
65.917603	400912.59375
72.744202	393698.3125
89.756401	443645.09375
98.000801	820276.8125
119.0867	1766909.0
125.827599	534809.625
145.066101	990117.125
159.475403	460050.3125
162.504196	761126.875
163.076401	348894784.0
163.650696	829990.625
164.080093	820565.8125
189.055695	44262408.0
198.303802	389527.40625
201.071503	829577.5
201.291504	2055971.0
202.871094	1901725.0
207.067307	588207.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116025
PEPMASS=207.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Benzylsuccinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
INCHIAUX=GTOFKXZQQDSVFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116025
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116025
SCANS=1471
60.101898	288892.3125
63.0881	292710.40625
71.029099	272333.1875
98.001198	391534.59375
102.2771	287393.1875
119.0867	1279313.0
145.065994	504668.5
152.394897	427810.6875
162.5047	532342.125
163.076508	198578896.0
163.649002	479881.8125
164.080307	595605.875
173.485504	580944.3125
189.055695	24687060.0
201.071793	699664.3125
201.292404	1323794.0
202.870697	1298946.0
207.066406	391074.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116027
PEPMASS=207.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Benzylsuccinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
INCHIAUX=GTOFKXZQQDSVFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116027
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116027
SCANS=1472
61.695202	251123.796875
92.709	259459.203125
104.5709	304002.59375
110.155098	271622.1875
119.086098	424413.90625
163.076508	104613800.0
163.652298	291601.90625
164.079697	485465.40625
184.445297	253463.796875
189.055695	12865850.0
201.072205	632754.625
201.287994	1077062.0
202.874496	997743.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116029
PEPMASS=269.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Genistein - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116029
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116029
SCANS=1473
54.832199	381711.3125
61.255699	380450.3125
63.0238	7510379.0
63.027901	1510045.0
65.002998	4925335.0
65.007301	912625.1875
83.013702	1017660.0
89.003098	1304430.0
89.008698	409422.90625
89.039902	497600.6875
91.0186	3578784.0
92.2677	341565.59375
107.013603	5989153.0
117.006897	421693.6875
117.034798	794932.3125
117.043297	350433.09375
123.044899	2272559.0
126.939903	389965.3125
131.050003	1414608.0
132.0215	4469569.0
133.029297	20147410.0
133.041504	1420680.0
134.037003	1664477.0
135.008408	1220586.0
135.044998	6200398.0
141.034698	561512.875
143.050797	628177.125
151.003601	1336719.0
153.019699	703459.1875
154.042999	539564.375
155.049896	1818263.0
156.058807	586808.8125
157.029099	2828878.0
157.066406	841837.6875
158.038101	507397.6875
159.044907	6942291.0
161.025101	785125.875
169.065903	2049096.0
171.045898	844093.875
173.061493	807695.8125
180.0578	3544731.0
181.065704	4256584.0
182.037506	1068541.0
183.044907	4265876.0
185.734802	348048.8125
186.681503	339644.6875
195.044693	1241393.0
196.052795	2093560.0
197.060394	2065000.0
199.039597	1260968.0
201.055496	3450288.0
202.1017	283.929993
211.039398	411883.6875
213.055496	1389408.0
223.0401	1139447.0
224.047501	3532104.0
225.055603	2349152.0
227.035904	707555.125
239.034607	571064.375
240.044098	816027.875
241.050598	975824.375
269.045685	120045400.0
269.079987	4069063.0
269.096008	3212886.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116031
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Genistein - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116031
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116031
SCANS=1474
56.986698	352535.90625
63.0238	8618512.0
63.028	1702250.0
65.003098	5246806.0
65.007401	906572.6875
83.013901	854446.625
89.003601	803110.8125
91.0186	3510511.0
95.050301	724689.0
107.013603	5793206.0
117.034401	1585854.0
123.045097	2403453.0
131.049896	1154001.0
132.0215	4689232.0
133.029297	20834620.0
133.041595	1386879.0
134.037201	1326454.0
135.008408	1642594.0
135.044998	5790904.0
141.034698	489000.8125
143.050095	1037464.0
151.003601	1131984.0
153.020493	493411.40625
154.042297	555646.3125
155.050095	2369745.0
156.059006	546158.875
157.029297	3231257.0
157.066498	994973.8125
158.037506	798301.375
159.044998	7698473.0
161.024597	703282.375
167.050903	622898.375
169.065994	1966091.0
171.045303	980160.8125
173.495499	927882.375
180.058105	3576202.0
181.065903	4879274.0
182.037292	993728.625
183.045197	3902549.0
195.0466	906917.125
195.924103	344902.90625
196.052795	1969894.0
197.060898	2030738.0
199.040298	1638809.0
201.055801	3978280.0
211.533203	355345.59375
213.055801	1075992.0
223.040298	1027306.0
224.048096	3046485.0
225.055603	2666950.0
225.927399	417763.6875
227.035599	1146084.0
239.035995	383312.40625
240.042007	564898.625
241.0504	1118629.0
261.562286	390505.59375
269.045807	112358896.0
269.080292	3823595.0
269.096008	2815659.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116034
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Genistein - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116034
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116034
SCANS=1475
63.0238	7841919.0
63.028	1556565.0
64.5765	435437.59375
65.002998	5010944.0
65.007301	966744.3125
70.273903	452568.8125
83.013901	744844.375
89.003304	806626.375
91.0187	3278105.0
105.551804	435201.90625
107.013603	4938837.0
111.629204	600000.625
117.034698	994554.5
123.044998	2733170.0
130.042404	694939.0
131.050903	598190.875
132.021393	4078744.0
133.029404	18602280.0
133.041595	1191638.0
134.037994	1042346.0
135.008698	1023415.0
135.045197	5845514.0
151.003494	539795.875
155.049896	2390213.0
156.058807	872477.3125
157.029495	2835137.0
157.066193	1224338.0
158.037598	463272.59375
159.045105	6773071.0
161.024902	744545.875
167.051193	587278.875
169.065598	2043092.0
171.045593	876085.1875
173.061005	884071.625
180.057907	2892253.0
181.065903	3937696.0
182.037598	1134342.0
183.044998	3637892.0
195.045303	623621.875
196.052994	1398199.0
197.060806	1824945.0
199.042404	1004999.0
201.055603	3085410.0
202.101303	243.130005
213.055405	1171083.0
223.041794	560802.8125
224.047699	3291391.0
225.055496	2240425.0
226.923294	426904.0
227.035507	478705.3125
239.035202	597604.5
240.044006	753548.6875
241.052994	908357.625
269.045807	98060704.0
269.080597	3135440.0
269.095612	2508342.0
270.046997	492575.09375
272.346313	410408.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116036
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Genistein - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116036
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116036
SCANS=1476
52.633202	415936.59375
58.352501	386546.5
63.0238	5514769.0
63.028	1285005.0
65.002998	3406403.0
65.007401	875119.125
69.487	501370.3125
83.013802	533564.875
86.719101	402919.09375
89.003799	819176.3125
91.0186	3052277.0
95.050697	472386.90625
98.768204	355295.59375
107.013603	3678851.0
117.034798	975546.3125
123.0448	1479906.0
130.043198	659687.875
131.050797	934961.8125
132.021606	2824714.0
133.029404	14588810.0
133.041595	1120555.0
134.037003	1414547.0
135.009903	761593.875
135.045105	4431862.0
143.050293	519455.5
145.0298	479280.90625
151.003799	825436.625
154.952606	460709.40625
155.050201	1764102.0
157.029495	2087537.0
159.044998	5006035.0
169.065994	1841200.0
171.044998	997425.6875
173.060593	681833.875
173.495895	1397292.0
176.012695	447230.59375
180.057907	3115987.0
181.065994	3137901.0
182.038803	945931.1875
183.044907	3401698.0
196.052994	1552193.0
197.061005	1270385.0
199.039597	1206749.0
201.055801	2397823.0
213.057098	876071.375
223.042496	833709.5
224.047699	2401553.0
225.056107	2402912.0
227.035599	611047.625
240.045395	600651.5
241.051102	517978.3125
269.045807	78714656.0
269.080902	3009499.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116038
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Genistein - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116038
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116038
SCANS=1477
51.026199	285673.09375
52.416302	239418.203125
55.500801	251661.90625
62.617802	267879.0
63.0238	5444155.0
63.028	991916.125
65.002998	3484899.0
65.007301	526463.125
83.014	654582.5
89.003304	648781.0
89.040001	480617.09375
91.0186	2693556.0
99.477997	329523.40625
107.013603	4073920.0
113.227997	269820.40625
117.034897	684137.625
123.044899	1578309.0
130.042892	387687.3125
131.049805	859478.6875
132.021606	2982635.0
133.029297	14941380.0
133.041504	1046273.0
134.037201	986122.125
135.008499	1081225.0
135.044998	4199096.0
136.442795	267306.6875
141.033905	377334.8125
143.050995	479580.5
143.158707	268217.6875
151.003601	1102791.0
155.050003	1545848.0
156.057907	619801.125
156.071701	335104.90625
157.029099	1887497.0
157.066803	599706.625
158.038193	362962.59375
159.044907	5023916.0
161.024506	540656.125
167.050705	491962.5
169.065994	1691312.0
170.518005	403303.3125
171.046204	685937.125
173.061005	425612.40625
180.057907	2770613.0
181.065704	3525290.0
182.037292	760849.375
183.044907	3020975.0
195.045807	573312.875
196.052994	1415825.0
197.060806	1415132.0
199.040405	717661.5
201.055695	2704072.0
213.054901	979971.8125
223.042297	580822.1875
224.047699	2134322.0
225.055695	2310419.0
227.035095	639854.8125
239.036896	319728.0
240.044098	465358.5
241.0522	473488.59375
268.040009	334030.40625
269.045807	81326304.0
269.080109	2546239.0
269.096191	2117540.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116040
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Genistein - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116040
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116040
SCANS=1478
73.390404	166688.59375
79.294601	166566.09375
94.282799	182267.90625
107.014297	322408.0
133.029297	1138986.0
135.008896	250332.703125
151.003601	303398.8125
155.050797	246042.0
157.030594	338296.90625
157.065704	564299.125
159.0448	809421.8125
169.065598	1555190.0
173.519394	411503.09375
180.057999	1303858.0
181.065903	4755949.0
182.037506	494621.5
183.044998	1510159.0
195.045197	287232.90625
196.052902	1541326.0
197.060806	2911794.0
199.039597	1169292.0
201.055603	3867828.0
202.101395	495.940002
213.055893	1248732.0
224.047897	2718566.0
225.055695	4925771.0
227.035294	1551169.0
240.042496	632279.3125
241.050507	2345463.0
269.045685	208917792.0
269.080109	7124008.0
269.095886	5606706.0
270.048401	591436.875
275.15741	211309.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116041
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Genistein - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116041
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116041
SCANS=1479
84.068199	350118.6875
100.674103	366002.6875
133.029404	1566259.0
157.029602	750692.6875
157.065994	489431.3125
158.542007	374712.6875
159.045197	1163479.0
169.065994	1825927.0
180.057693	1847716.0
181.065903	6199055.0
183.044998	1900733.0
192.267105	396874.6875
196.053207	1833180.0
197.060699	3557186.0
199.039703	1603497.0
201.055695	5824151.0
202.102005	617.330017
213.055496	1523085.0
219.412903	405027.1875
224.047607	2948309.0
225.055893	7204444.0
227.034607	1800107.0
229.323196	372058.09375
240.0439	739686.3125
241.0504	2850823.0
269.045685	243417696.0
269.0802	9057643.0
269.095703	6826830.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116044
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Genistein - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116044
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116044
SCANS=1480
76.4496	404456.3125
86.820702	366493.09375
107.013702	515727.90625
133.029694	1535880.0
157.030396	645835.1875
157.065506	664701.375
159.045197	987964.1875
169.065796	1841544.0
173.521896	716703.625
180.058197	1667398.0
181.065903	6894306.0
183.045105	1618889.0
196.052704	1810904.0
197.060699	3595085.0
199.040207	1703300.0
201.055801	4523035.0
202.101196	599.030029
213.056198	1280358.0
224.047897	3287900.0
225.055603	5402829.0
227.035202	1623880.0
240.045105	409295.09375
241.050903	2424880.0
269.045807	244406704.0
269.0802	8483442.0
269.095886	6846468.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116046
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Genistein - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116046
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116046
SCANS=1481
89.886902	338441.8125
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240.044495	869422.6875
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269.045685	227905696.0
269.080109	7680112.0
269.095886	6333760.0
270.049988	840666.5
278.458893	381207.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116048
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Genistein - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116048
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116048
SCANS=1482
70.644501	301184.3125
74.649696	285983.5
93.1959	283683.6875
133.029602	577848.125
157.030899	339982.8125
159.046204	527752.875
169.065704	922086.375
173.522507	399332.5
180.057999	889705.375
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183.044495	868650.125
196.052795	779816.375
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201.055695	2715370.0
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224.048096	1548779.0
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240.043503	377311.59375
241.050507	1110731.0
247.038498	308498.1875
269.045685	120531504.0
269.080414	4791234.0
269.095703	3739619.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116051
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Genistein - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116051
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116051
SCANS=1483
51.0438	222879.0
51.678501	172414.90625
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129.034103	362802.90625
130.042694	431062.1875
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157.029602	3021544.0
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158.037994	391574.59375
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167.0504	636527.875
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176.011398	550923.625
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182.037506	1204032.0
183.044998	4226459.0
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195.044907	964230.875
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239.034393	399321.6875
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241.050201	1259734.0
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268.040314	486627.90625
269.045502	173922208.0
270.049194	3573955.0
270.263	295935.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116053
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Genistein - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116053
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116053
SCANS=1484
63.0238	15591390.0
65.003098	9306679.0
80.377403	422128.8125
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104.382401	417183.59375
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239.0354	645015.125
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266.00351	464564.5
268.038391	911012.125
269.045807	279562688.0
270.049591	4726352.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116055
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Genistein - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116055
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116055
SCANS=1485
60.427502	394541.90625
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268.0383	1043804.0
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270.048309	2313693.0
270.262299	635844.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116058
PEPMASS=269.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Genistein - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116058
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116058
SCANS=1486
51.243099	821649.375
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270.049194	3124263.0
270.261597	972847.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116060
PEPMASS=269.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Genistein - 40.0 eV [M-H]-
PI=PI
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INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116060
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116060
SCANS=1487
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268.037811	84349.90625
269.04541	32100870.0
270.048889	797940.1875
270.270813	89483.0625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116063
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Genistein - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116063
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116063
SCANS=1488
70.1772	439222.3125
75.209602	442299.3125
90.501999	438453.3125
93.580399	499130.5
133.029999	1947447.0
134.381104	485591.40625
157.029907	994915.8125
159.045197	856065.6875
168.206802	500297.59375
169.065796	1651868.0
173.482895	843727.875
180.058105	1530814.0
181.065796	6331941.0
183.044907	1646381.0
196.053207	1649966.0
197.060699	3362080.0
199.040207	1270650.0
201.056	5143418.0
201.289597	2239085.0
202.873001	2242735.0
213.056	1280558.0
224.048203	2989764.0
225.055603	6455899.0
227.035706	1689552.0
240.042999	817444.3125
241.050995	2435139.0
267.83371	657909.3125
269.045807	301105408.0
270.049286	8414458.0
270.082703	856542.125
270.264893	770599.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116065
PEPMASS=269.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Genistein - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116065
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116065
SCANS=1489
71.897003	127882.0
127.510201	116550.601562
133.0298	349895.0
150.585907	126220.203125
159.044495	235028.09375
169.065704	393961.40625
180.058594	327205.6875
181.065796	1415134.0
183.045197	329991.3125
196.052704	428552.40625
197.061096	536502.3125
199.040298	183368.203125
201.055893	1110378.0
213.055206	426482.90625
224.047806	656934.125
225.055496	1341963.0
227.034698	333191.5
240.043396	170208.203125
241.050903	600577.375
269.045502	55201360.0
270.048798	1876421.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116068
PEPMASS=123.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UX1915000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(c(c1)O)O
INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116068
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116068
SCANS=1490
65.002998	86614.726562
65.039803	21303.089844
66.220299	13404.900391
77.039497	49602.300781
77.958702	12435.919922
79.018997	27864.769531
79.055099	36967.121094
80.026497	106607.203125
91.0187	40477.351562
91.151901	15681.44043
93.0345	52176.519531
95.050102	137630.703125
95.057503	19089.050781
98.808197	13530.389648
105.034401	406065.0
105.043297	40274.410156
108.0215	1226857.0
108.030701	114649.203125
108.034897	47526.910156
117.853699	14140.019531
121.029198	51116.5
122.037102	3423688.0
122.048203	295218.1875
122.053101	125064.601562
123.044899	13386920.0
123.056099	1140176.0
123.060997	493825.09375
155.440002	12991.599609
202.101196	235.559998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116070
PEPMASS=123.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UX1915000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(c(c1)O)O
INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116070
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116070
SCANS=1491
52.048698	21349.630859
62.0163	25249.369141
65.002998	99295.867188
77.039299	63682.128906
79.055099	60442.390625
80.026497	134952.703125
91.019302	41203.148438
93.034897	55163.449219
95.050102	160322.90625
105.034302	554218.625
105.043297	66003.117188
108.0215	1441605.0
108.030701	139626.40625
117.040199	25136.810547
121.029602	65476.769531
122.037102	3951623.0
122.048103	332081.0
122.053101	153537.296875
123.044899	15932510.0
123.056099	1354482.0
123.060997	581171.3125
129.528595	23541.419922
173.500107	40855.921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116073
PEPMASS=123.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UX1915000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(c(c1)O)O
INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116073
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116073
SCANS=1492
51.727901	29375.109375
65.002998	105679.203125
65.006599	45788.339844
77.039703	54852.761719
79.055702	42988.671875
80.026398	127221.898438
91.018997	55709.359375
93.034698	63443.5
95.050102	110160.203125
97.997498	26737.130859
103.586899	29071.400391
105.034302	516532.3125
108.0214	1291066.0
108.030701	130845.796875
115.049698	32280.720703
121.0299	51320.898438
122.037102	3491981.0
122.047997	291417.5
122.053001	136681.59375
123.044899	13408700.0
123.056099	1102688.0
123.060898	502165.5
162.416504	32484.380859
202.101501	231.240005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116075
PEPMASS=123.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UX1915000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(c(c1)O)O
INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116075
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116075
SCANS=1493
58.503799	25272.199219
65.003304	61144.621094
71.192802	24781.669922
74.867599	24305.160156
77.039497	35215.351562
79.055397	41234.28125
80.026497	85932.046875
80.031403	41664.28125
83.206703	27206.699219
85.313202	24232.25
88.852898	26391.970703
93.034302	30412.509766
95.0504	61961.878906
105.034302	333936.09375
108.0214	812543.1875
108.030602	85111.09375
111.106796	28325.849609
121.030098	28252.230469
122.037102	2378304.0
122.048103	194405.703125
122.052696	83067.132812
123.044899	9298393.0
123.056099	790007.625
123.060997	338780.3125
202.101105	293.779999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116078
PEPMASS=123.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UX1915000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(c(c1)O)O
INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116078
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116078
SCANS=1494
65.003304	29021.529297
70.0224	17508.189453
77.039902	27259.679688
80.026703	44163.039062
81.104599	16190.55957
89.736702	17875.109375
93.0345	30681.349609
94.865898	18021.210938
95.050102	56379.570312
105.034302	221175.796875
107.980698	15839.110352
108.0215	577286.3125
108.0308	56141.160156
114.555199	14721.030273
121.029602	19076.619141
122.037102	1610464.0
122.048103	134087.59375
122.052803	53479.320312
123.044998	6666588.0
123.056198	545198.875
123.060997	246094.59375
193.639404	16636.199219
198.1147	15170.259766
202.101196	264.299988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116080
PEPMASS=123.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UX1915000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(c(c1)O)O
INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116080
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116080
SCANS=1495
51.0238	104576.703125
55.0187	32710.689453
62.015999	204012.796875
63.0238	250731.296875
65.003098	1296674.0
65.039497	146619.90625
67.0187	79128.132812
67.055397	27687.230469
69.034698	32714.109375
77.039497	680240.375
79.0187	244233.796875
79.055099	512062.0
80.026497	1457826.0
81.034302	146442.203125
91.0187	416847.6875
93.034302	575959.125
95.049896	1419159.0
104.0252	21887.789062
105.034401	4884758.0
107.710899	26922.810547
108.0215	12153870.0
108.332497	31274.740234
109.028603	24373.609375
121.029701	436860.5
121.665604	46027.609375
122.037399	28146280.0
122.411201	48265.300781
122.594704	25456.900391
122.668098	197461.703125
123.044899	105462600.0
123.423401	204980.09375
139.0401	47358.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116082
PEPMASS=123.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UX1915000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(c(c1)O)O
INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116082
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116082
SCANS=1496
50.6096	702584.8125
51.023499	703972.375
51.695999	483278.40625
59.2756	523246.5
59.547001	498421.6875
62.0158	463819.0
63.023899	542108.6875
65.002899	2275082.0
65.0392	560314.875
77.039398	1613026.0
79.055	1578864.0
80.026398	3499156.0
86.1465	560592.375
91.018402	1079665.0
93.034103	1549740.0
95.049797	5363562.0
101.498497	583877.125
105.034302	13381100.0
108.0215	33340960.0
115.5867	582245.875
121.029198	1232241.0
122.037102	95279608.0
122.669403	569082.125
123.044899	361492192.0
196.773804	483137.6875
201.071198	952485.0
201.287903	1643304.0
202.873993	1309340.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116084
PEPMASS=123.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UX1915000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(c(c1)O)O
INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116084
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116084
SCANS=1497
52.5336	380113.0
58.336498	422219.0
63.0238	542465.1875
65.003098	1098357.0
77.039497	1139364.0
79.055199	638582.8125
80.026398	2449411.0
89.628998	467121.90625
93.034103	721031.5
95.049698	2608946.0
105.034302	8627742.0
108.0214	20720000.0
121.029099	788044.0
122.037102	55266580.0
123.044899	211843200.0
201.071396	659851.125
201.289093	1190421.0
202.872192	1491605.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116087
PEPMASS=123.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UX1915000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(c(c1)O)O
INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116087
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116087
SCANS=1498
50.257702	230162.203125
63.0238	233621.90625
65.002899	1267826.0
74.300301	226376.09375
77.039398	767135.625
78.430702	246084.703125
79.054901	640415.3125
80.026398	2041324.0
81.034203	636150.375
91.0187	608743.375
93.034302	709194.1875
95.049797	2137379.0
105.034302	6114530.0
108.0214	15765680.0
121.029198	690575.125
122.037102	44894760.0
122.6698	419269.1875
123.044899	182448096.0
123.421997	346197.0
134.902298	246631.0
139.041107	263902.40625
173.503799	234526.296875
201.072006	448895.40625
201.289993	898930.875
202.872101	787991.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116089
PEPMASS=123.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=UX1915000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(c(c1)O)O
INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116089
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116089
SCANS=1499
62.663601	203225.796875
65.002899	1186543.0
68.0896	169348.5
73.361397	201690.40625
77.039398	680152.625
79.018501	182062.59375
79.054703	472050.0
80.026398	2194824.0
81.034203	638157.875
91.018799	322068.6875
93.034203	656567.125
94.194199	181623.0
95.049797	1837618.0
105.034302	5354506.0
108.0215	14675300.0
121.029099	760421.125
122.037102	40399240.0
122.669601	345409.40625
123.044899	149934800.0
173.5	317191.0
201.072205	355985.09375
201.288803	591991.625
202.873596	645104.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116091
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116091
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116091
SCANS=1500
54.4417	7803.189941
58.029598	582203.625
58.033298	140350.5
58.035198	24353.349609
65.284103	7693.839844
68.803596	7620.600098
69.046097	11299.540039
74.019402	77007.0
74.024498	1998520.0
74.0298	349516.59375
74.032402	66768.671875
82.296402	8724.860352
83.025398	10233.330078
85.040398	177200.296875
85.046898	28306.720703
85.065498	48695.679688
85.071701	17333.160156
87.0494	65932.070312
87.056099	1902659.0
87.062798	264939.09375
87.066002	59996.738281
88.217102	7835.75
88.223602	8520.299805
113.036499	16209.070312
131.046097	1658297.0
131.058304	129571.203125
131.071198	89021.476562
182.459	8292.05957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116094
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116094
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116094
SCANS=1501
58.029598	591473.375
58.033298	132712.40625
58.308498	14200.599609
64.842903	13853.320312
69.034897	19939.349609
74.019302	75922.703125
74.024498	1986093.0
74.0298	335284.6875
74.032402	70227.976562
85.040398	165874.203125
85.065598	78091.796875
87.056099	1897717.0
87.062897	265877.1875
87.065903	67960.546875
104.0158	13620.389648
111.056099	14777.889648
131.046097	1669918.0
131.058395	127911.296875
131.071106	100977.703125
173.515701	29744.570312
174.502808	16520.900391
202.101593	220.600006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116096
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116096
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116096
SCANS=1502
58.029598	469529.40625
58.033298	110338.5
58.035198	22131.830078
74.024498	1654817.0
74.0298	293575.40625
74.032501	54633.550781
77.469704	16610.470703
85.040398	143724.09375
85.065697	67741.921875
85.981201	15453.030273
87.056099	1598845.0
87.062897	232609.09375
87.0662	53391.320312
113.036003	16106.580078
115.478104	14092.509766
123.235001	16132.94043
131.046097	1432353.0
131.058304	109206.601562
131.071106	100318.898438
150.458694	15442.429688
180.531998	17223.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116098
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116098
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116098
SCANS=1503
57.428501	14180.490234
58.029598	338018.5
58.033298	79120.648438
67.153801	15226.549805
69.034698	14798.75
74.024498	1146465.0
74.0298	189817.0
74.032402	40395.421875
80.907402	14588.94043
85.040398	98432.632812
85.065598	52064.058594
87.056099	1108299.0
87.062897	151878.09375
97.047302	14536.660156
123.378601	16703.630859
125.538498	14612.75
131.046097	938289.375
131.058395	69336.0625
131.070908	90459.296875
202.101196	313.420013
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116101
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116101
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116101
SCANS=1504
52.5266	8759.200195
58.029598	157393.0
58.033298	33533.359375
74.024498	566741.875
74.0298	96357.539062
85.040398	40751.578125
85.065598	71976.023438
87.056099	508898.6875
87.062897	69997.179688
87.066101	14342.379883
99.882004	7504.580078
103.126099	8741.25
112.233902	8702.379883
124.43	7851.399902
131.046097	482105.59375
131.058502	34996.328125
131.070908	89890.773438
173.496307	9803.599609
202.101898	241.309998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116105
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116105
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116105
SCANS=1506
58.029598	29658.779297
64.070702	4678.72998
71.898598	5873.600098
74.019302	98900.632812
74.024399	2760514.0
74.0298	450696.5
74.032303	103960.703125
85.040802	8160.310059
85.065598	54792.230469
85.071899	7600.77002
87.0494	35183.878906
87.056099	1035476.0
87.062798	136241.5
87.065903	37198.601562
90.6745	5422.649902
113.0355	35954.289062
131.046097	16303.530273
195.066498	4810.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116108
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116108
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116108
SCANS=1507
58.029499	21322.699219
71.812401	21520.519531
74.019302	73996.132812
74.024498	1657703.0
74.0298	281074.6875
74.032501	60273.570312
83.462502	16645.410156
85.065697	67380.421875
87.056099	612808.875
87.062897	82287.070312
113.035599	26148.580078
139.505707	17218.650391
163.810394	18193.179688
173.519501	35835.339844
202.101593	360.459991
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116110
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116110
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116110
SCANS=1508
66.883202	7552.52002
70.667702	6874.890137
74.024498	273357.8125
74.0298	45564.578125
75.373596	7451.680176
76.052299	7752.140137
78.649696	6556.549805
80.986504	7496.279785
84.799698	6136.140137
85.065598	58296.828125
85.071999	8459.889648
87.056099	99618.15625
96.101501	7162.200195
116.849297	7209.740234
172.656601	7566.370117
202.101395	329.209991
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116113
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116113
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116113
SCANS=1509
56.014	17279.470703
58.029499	1122512.0
66.197403	9451.209961
69.034203	20766.720703
69.045403	37071.710938
74.024399	3656906.0
80.2351	10041.610352
83.024803	17318.949219
85.034897	17515.609375
85.040298	341583.0
85.065498	65795.84375
87.056	3196558.0
113.035301	13474.830078
131.046097	1780182.0
131.070404	75578.679688
172.504395	11169.740234
174.791794	9352.269531
183.099899	11992.849609
195.611496	10895.459961
200.178299	12042.320312
201.072098	20378.490234
201.289093	35264.859375
202.873596	41526.488281
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116115
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116115
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116115
SCANS=1510
58.029499	1250465.0
66.115997	15169.160156
69.0457	36352.679688
71.965599	15680.790039
74.024399	4044758.0
74.032097	98137.359375
85.035103	26870.550781
85.040398	369995.5
85.065498	71437.273438
87.056	3528359.0
93.683899	14664.5
94.7817	15576.69043
95.0765	16235.5
113.035797	18030.179688
128.146606	15774.540039
131.046097	2173071.0
131.070297	62157.230469
138.659607	15329.75
201.071198	43464.339844
201.289993	44583.960938
202.873001	43656.128906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116118
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116118
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116118
SCANS=1511
58.029499	1225674.0
60.303799	20836.839844
63.493198	20697.869141
68.282898	26483.939453
69.045502	48313.679688
74.024399	4097100.0
83.024803	23616.769531
85.040398	407909.3125
85.065498	63974.671875
87.056	3517149.0
131.046097	1907784.0
131.488495	20521.699219
201.070908	51774.75
201.288498	31123.779297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116120
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116120
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116120
SCANS=1512
53.120899	17187.509766
58.029499	1059275.0
58.101002	18006.660156
69.045502	40193.679688
71.505798	18744.570312
74.024399	3274633.0
83.024902	25855.25
85.035797	21530.439453
85.040398	313184.8125
85.065498	76505.117188
87.056	3016189.0
113.035599	24862.230469
131.046097	1675879.0
131.070694	70606.492188
148.307907	21059.669922
173.505493	20694.949219
201.070908	31780.410156
201.290298	71955.226562
202.871506	67136.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116123
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116123
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116123
SCANS=1513
55.393002	13516.200195
56.7099	16033.519531
58.029499	840738.8125
63.8531	14861.950195
69.045601	19355.560547
74.024399	2455713.0
74.031998	68465.976562
82.314003	16133.290039
83.024597	31986.009766
85.040398	233388.703125
85.065498	81863.523438
87.056	2110965.0
103.946404	14877.320312
118.622803	20588.449219
131.046097	1194205.0
131.070694	53789.308594
161.678497	16617.400391
183.067398	17662.419922
201.072495	28408.390625
201.288895	63826.019531
202.873001	66965.773438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116125
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116125
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116125
SCANS=1514
58.029701	29055.380859
74.024597	3128286.0
85.040604	10824.759766
85.060204	5213.72998
85.065697	62245.140625
87.056198	1203700.0
89.451202	4348.529785
104.067001	3148.73999
109.900497	3516.560059
113.035599	38165.921875
130.260696	3396.219971
201.071396	5690.609863
201.290298	4660.470215
202.871399	6723.390137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116127
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116127
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116127
SCANS=1515
56.201	6605.549805
58.0294	43821.269531
74.024399	6452301.0
85.040298	25421.619141
85.065598	79530.171875
87.056	2416443.0
97.260498	8359.740234
113.0355	92006.679688
131.045395	10882.070312
149.862595	9027.839844
172.242294	7898.299805
201.071198	15505.879883
201.291397	13221.599609
202.870895	12209.049805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116130
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116130
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116130
SCANS=1516
55.976398	17612.089844
58.029701	37169.75
61.187401	20013.050781
74.024399	6002804.0
83.482101	17372.800781
83.8937	18072.070312
85.040604	30933.519531
85.065498	76458.46875
87.056	2139981.0
113.035301	72344.210938
173.503296	25340.830078
188.331696	17282.300781
201.071701	56023.539062
201.291107	37754.289062
202.870499	28946.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116133
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116133
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116133
SCANS=1517
58.029598	32347.960938
74.024498	3490681.0
75.568497	18891.910156
78.913803	13428.150391
85.065498	78103.226562
87.056	1229846.0
87.387497	16487.369141
93.292603	17695.589844
98.311203	15952.219727
113.035599	41218.320312
173.484207	21383.410156
201.070999	31823.550781
201.291306	45786.609375
202.870895	43958.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116136
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=N/CC(=O)O)/O)N
INCHI=InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
INCHIAUX=YMAWOPBAYDPSLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116136
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116136
SCANS=1518
50.708199	11181.19043
51.7691	8643.299805
58.029598	22462.570312
74.024399	2580776.0
74.031898	72396.570312
85.065498	78387.703125
87.056	951656.8125
87.062401	14671.759766
87.0653	14274.799805
95.889297	9951.709961
96.995399	11479.709961
109.714104	10981.929688
113.0354	25277.429688
173.505493	11564.169922
190.0905	12252.870117
201.070908	14546.330078
201.292099	54934.78125
202.870102	55705.851562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116138
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Resacetophenone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116138
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116138
SCANS=1519
63.0238	964553.5
63.027401	535062.6875
65.002998	8174440.0
65.007401	1646645.0
65.039398	33127160.0
65.0438	6528572.0
65.045998	1302113.0
67.0187	4202523.0
67.023201	808952.125
79.055397	318593.5
80.026497	1880528.0
89.039299	1408568.0
90.6492	317299.6875
91.0186	43626620.0
91.025803	5557241.0
91.029099	1460145.0
92.9981	343064.8125
95.050102	860467.875
105.034798	285247.1875
106.042397	361051.90625
107.050003	10473130.0
107.059196	1093313.0
108.0214	3383268.0
109.029297	33776760.0
109.038597	3356399.0
109.0429	1271208.0
118.447899	297732.8125
123.044899	1448753.0
133.029297	4689035.0
135.008606	19344790.0
135.021393	1233346.0
136.016296	995508.3125
151.039795	155691808.0
151.054993	9812930.0
151.061203	5354215.0
153.019104	7422784.0
167.036102	422594.5
171.050903	246051.90625
202.100998	261.290009
205.259796	310831.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116140
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Resacetophenone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116140
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116140
SCANS=1520
63.023998	1165062.0
65.002998	10196070.0
65.007401	1778433.0
65.039398	43554140.0
65.0438	8463908.0
65.045998	1789198.0
66.1996	421930.8125
67.0187	5275090.0
67.023201	900189.375
71.3694	487504.0
79.055496	665624.625
80.026604	1877471.0
81.034698	556217.375
89.039398	1904738.0
91.0187	61834272.0
91.025902	7840343.0
91.029099	2169285.0
95.050003	1455631.0
100.708603	512357.0
107.013802	1453544.0
107.050003	15775290.0
107.058899	1394885.0
108.0214	4260789.0
109.029297	46898368.0
109.038696	4723109.0
109.0429	1616737.0
123.044998	1507761.0
133.029404	6215644.0
135.008698	26697270.0
135.0215	1992563.0
136.016495	1518463.0
151.039902	211722304.0
151.054993	13352610.0
151.061295	7573485.0
153.019104	10616950.0
167.035706	507415.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116142
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Resacetophenone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116142
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116142
SCANS=1521
63.022999	1350821.0
65.002098	9711597.0
65.006401	2037591.0
65.038498	43355848.0
65.042801	8833652.0
65.362503	574644.375
67.017799	5821098.0
67.022102	1154675.0
68.169296	616932.3125
80.025398	2105709.0
80.030403	648767.0
89.038399	1576934.0
91.017303	56492280.0
91.024498	8015178.0
95.049103	1191130.0
107.012497	705318.375
107.0485	14272990.0
107.057297	1397974.0
108.019897	3484783.0
109.027702	45414360.0
109.037003	4852785.0
123.043297	1826008.0
131.678696	675445.0
133.027405	5774905.0
135.006699	26291710.0
135.019608	2028485.0
136.014496	1884913.0
151.037704	213061904.0
151.052795	14429750.0
151.059097	7416702.0
153.016998	9792717.0
202.075806	5148.350098
202.098907	259.329987
203.940796	597892.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116145
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Resacetophenone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116145
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116145
SCANS=1522
59.842201	490043.90625
63.024101	1101119.0
63.0504	434150.1875
63.167099	492678.40625
65.002998	6533585.0
65.007301	1088527.0
65.039398	28541500.0
65.0438	5651919.0
67.0187	3673550.0
67.023102	1159995.0
80.026703	1349605.0
89.039398	1708891.0
91.0187	38579900.0
91.025803	4837158.0
94.869598	475341.09375
95.050301	987058.125
107.014099	619589.625
107.050102	10558670.0
107.058899	936718.625
108.0214	3695068.0
109.029297	30524650.0
109.038803	2933961.0
123.045799	1173631.0
126.289703	500806.09375
133.029297	4293303.0
135.008698	18238380.0
135.021194	1337163.0
136.017303	1044769.0
151.039902	158282400.0
151.054993	10292140.0
151.061295	5447342.0
153.019196	6584107.0
202.1017	224.130005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116147
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Resacetophenone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116147
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116147
SCANS=1523
63.023899	577454.375
65.002998	5105158.0
65.007301	848952.0
65.039398	19843740.0
65.0438	3882958.0
67.0187	2566943.0
67.023003	817333.0
80.026398	1185839.0
89.039597	989336.0
91.0187	28485810.0
91.025803	3452376.0
95.050201	502465.8125
102.095703	418778.1875
107.049896	7397717.0
107.058701	726762.625
108.0215	1606411.0
109.029297	21768260.0
109.038597	2059918.0
123.045502	641549.625
133.029205	2477428.0
135.008606	12374200.0
135.021393	846742.125
136.016907	838680.625
151.039902	105392896.0
151.054993	6305054.0
151.061203	4019685.0
153.019104	4943062.0
169.908493	536344.375
173.518494	789923.625
193.796707	463770.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116150
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Resacetophenone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116150
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116150
SCANS=1524
50.6413	335638.3125
56.118198	308648.0
65.039398	1937257.0
96.233498	311250.8125
100.775398	313707.09375
105.1717	341734.40625
107.050003	7919479.0
107.0588	892598.5
109.029297	34380600.0
109.038597	3305079.0
109.042801	1215347.0
129.9758	297499.40625
133.029297	2614211.0
135.008606	16566630.0
135.021606	1083913.0
141.936493	336483.8125
151.039902	11211280.0
151.054596	694810.3125
153.019104	7701101.0
202.101501	281.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116152
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Resacetophenone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116152
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116152
SCANS=1525
52.7514	611619.625
60.965599	549206.3125
62.850399	607695.125
63.549801	588320.875
64.398499	555362.8125
65.039703	623583.0
66.134399	675945.8125
67.7892	733460.8125
74.994698	585315.625
85.736504	613230.0
85.935898	542960.5
102.411598	654616.6875
107.050102	3690090.0
109.029297	17978810.0
109.038498	1966368.0
133.029907	1218104.0
135.008606	9194042.0
135.021194	810321.1875
151.039902	5966707.0
153.019196	4805800.0
202.101303	292.089996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116154
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Resacetophenone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116154
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116154
SCANS=1526
53.251701	388189.3125
61.5051	455371.59375
65.039703	497851.90625
78.510498	437163.5
86.723701	374183.6875
100.299301	390018.09375
104.442001	356038.59375
107.050003	2003517.0
109.029297	7424847.0
120.226799	419530.0
120.327904	468925.6875
133.029495	575157.8125
135.008606	3330159.0
151.039993	3106086.0
153.018997	2064083.0
172.470306	462778.59375
191.782196	468141.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116157
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Resacetophenone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116157
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116157
SCANS=1527
53.872898	124756.296875
54.8694	140038.296875
56.6954	133338.296875
65.039902	165865.59375
76.392601	126233.796875
86.464699	143431.40625
103.449097	137084.0
107.050102	798588.625
109.029297	3720183.0
109.038498	402089.40625
133.029404	415359.8125
135.008698	1470619.0
151.039795	1421028.0
153.019302	949099.125
173.497803	227440.90625
177.093307	122241.796875
189.252594	136804.0
202.101105	367.01001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116159
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Resacetophenone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116159
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116159
SCANS=1528
53.2314	8055.990234
53.330399	7989.47998
57.034698	8596.599609
59.013699	24576.039062
63.023998	64794.25
64.9991	15093.290039
65.003304	625353.3125
65.039597	2735669.0
67.018898	322619.09375
72.930702	8556.179688
74.077301	8840.580078
77.039803	16318.959961
79.019302	11547.719727
79.055397	26134.189453
80.026703	152271.90625
81.034599	20037.669922
81.264099	8143.5
86.009499	8517.0
89.039597	105455.101562
91.018799	3401683.0
92.026497	22427.990234
92.525299	8686.419922
92.997902	15201.759766
95.050102	77189.75
100.612297	8951.230469
105.034599	24537.060547
106.042603	25217.429688
107.014	45135.25
107.050301	853356.8125
108.021698	208825.796875
109.029602	2636596.0
123.045097	82504.117188
133.029602	308262.09375
133.040894	18138.400391
135.008896	1514076.0
136.016602	95935.546875
151.0401	9373093.0
153.019394	277233.09375
201.072403	10834.900391
201.290298	11332.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116162
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Resacetophenone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116162
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116162
SCANS=1529
59.013699	29861.220703
63.023899	78710.0
64.999199	10510.75
65.003304	621996.3125
65.039597	2806123.0
67.018898	340594.09375
77.039398	9075.160156
79.055298	27223.960938
80.026703	140587.5
80.965599	9246.780273
81.0345	24361.150391
87.730103	7657.790039
89.039597	109989.101562
91.018799	3286959.0
92.026802	21523.300781
92.998299	14231.610352
95.050201	58840.238281
105.034599	19963.169922
106.042603	28687.859375
107.013901	41670.640625
107.041298	10501.410156
107.050301	840415.6875
108.021698	241295.203125
109.029602	2508980.0
123.045197	73971.96875
133.029602	277415.40625
135.008804	1460146.0
136.016602	86223.46875
150.032501	9104.580078
150.529099	11205.75
151.0401	9000322.0
151.554596	14478.620117
153.019394	291920.3125
196.557693	9298.459961
201.070206	15336.509766
201.289307	16608.279297
202.873001	11638.299805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116164
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Resacetophenone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116164
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116164
SCANS=1530
55.0835	7449.370117
59.013802	23815.199219
63.023899	76251.40625
65.003197	553447.125
65.039597	2585851.0
67.018898	316303.0
70.0439	8131.439941
79.019302	9875.879883
79.055099	15944.330078
80.026703	132967.296875
81.034103	19339.050781
88.214401	8996.910156
89.039597	107652.601562
91.018799	3288098.0
92.026901	14772.25
93.847	10234.410156
95.050201	84729.132812
105.034401	17898.519531
106.042503	17699.089844
107.013802	39804.941406
107.050301	780767.125
108.021797	213220.40625
109.029602	2454380.0
123.045097	84297.84375
133.029495	298778.40625
135.008804	1452228.0
136.016602	111246.101562
151.0401	8080288.0
153.019394	260857.0
201.070694	15185.830078
201.292297	13948.480469
202.871796	14131.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116166
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Resacetophenone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116166
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116166
SCANS=1531
53.8326	8410.269531
54.190102	9622.959961
57.034801	8142.060059
59.013901	24262.269531
63.023998	64626.53125
64.999298	10261.009766
65.003304	563238.875
65.039703	2542361.0
67.018898	324561.1875
77.039597	13000.769531
79.055397	19143.289062
80.026703	143994.296875
81.034798	14224.349609
89.039597	101830.398438
91.018898	3141646.0
92.026199	8157.279785
92.998901	10159.610352
95.050201	68962.796875
105.034401	18933.699219
106.042603	26710.449219
107.013901	33812.308594
107.050301	785631.375
108.021698	211848.90625
109.029701	2334388.0
123.045197	76818.382812
133.029602	284096.8125
135.008896	1357832.0
136.016495	86786.890625
148.743698	8881.799805
150.530197	11358.05957
151.0401	8169293.0
151.552094	8836.160156
153.019394	270329.1875
201.291794	17494.949219
202.870102	22128.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116169
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Resacetophenone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116169
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116169
SCANS=1532
59.013802	24565.429688
63.023998	72553.046875
63.866199	9124.780273
64.999298	14072.849609
65.003304	536643.875
65.039703	2388979.0
67.018898	300188.8125
69.034698	8820.799805
75.450104	8003.47998
77.039703	11871.740234
79.055397	26930.320312
80.026703	133948.296875
81.034698	17753.75
89.039703	96221.882812
90.780296	10866.240234
91.018898	3031422.0
92.026604	14921.120117
92.9981	13899.299805
93.7742	8811.080078
94.541603	7268.689941
95.050201	60346.921875
105.034599	17375.109375
106.042297	11182.900391
107.014	34528.710938
107.0504	805297.625
108.021797	202541.703125
109.029602	2306824.0
119.758499	8815.870117
123.045097	74554.1875
133.029694	261085.90625
135.008896	1410539.0
136.016602	95915.648438
150.530106	17755.970703
151.0401	8264064.0
151.552307	17303.480469
153.019394	281136.40625
201.070694	15140.429688
201.290894	28045.980469
202.871994	28259.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116171
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Resacetophenone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116171
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116171
SCANS=1533
65.039497	3869001.0
83.443298	535858.875
88.965897	580898.3125
92.497299	567268.625
107.050201	19509900.0
109.029503	73985880.0
133.029495	5066720.0
135.008804	37099380.0
151.039993	7122911.0
153.019394	8730848.0
173.483704	725339.375
201.071106	1178262.0
201.289093	1785431.0
202.873001	2294992.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116174
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Coumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
INCHIAUX=KKSDGJDHHZEWEP-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116174
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116174
SCANS=1534
65.039398	1391117.0
89.039902	328478.59375
91.055099	9200789.0
91.062302	1118945.0
92.026497	534724.3125
93.034302	5118483.0
93.041496	567982.0
94.9888	184704.703125
104.027199	412439.8125
108.792503	202059.09375
117.034401	1762690.0
119.050003	117299200.0
119.060699	9693434.0
119.065201	3950723.0
144.319107	214626.0
163.039993	32099750.0
163.056702	1834863.0
163.063904	1101220.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116176
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Coumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
INCHIAUX=KKSDGJDHHZEWEP-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116176
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116176
SCANS=1535
56.778702	354410.1875
58.830101	356371.6875
65.039398	1853562.0
65.043602	778790.3125
89.039803	470729.3125
90.494499	409078.0
91.055	11569140.0
91.061996	1353180.0
92.026703	755925.0
93.034302	6567590.0
93.041496	839618.625
104.026802	453948.59375
117.0345	2131624.0
119.050003	152571104.0
119.060699	12997810.0
119.065201	4994987.0
132.931793	383218.6875
163.039902	40890448.0
163.056595	2572962.0
163.064194	1102437.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116178
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Coumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
INCHIAUX=KKSDGJDHHZEWEP-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116178
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116178
SCANS=1536
58.435902	417454.40625
63.301201	486137.09375
65.039597	1241674.0
65.0429	548520.875
85.305801	467312.3125
91.055099	10887450.0
91.061996	1435860.0
92.027496	695045.125
93.034401	5619171.0
93.041397	752568.0
117.034302	1939846.0
119.050003	134874096.0
119.060699	11549100.0
119.0653	4504312.0
163.039902	35155648.0
163.056702	2268563.0
173.518494	798532.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116180
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Coumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
INCHIAUX=KKSDGJDHHZEWEP-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116180
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116180
SCANS=1537
65.039703	887760.875
77.433601	450612.5
89.039597	384813.0
91.055099	8178544.0
91.061897	749870.375
92.026802	412969.0
93.034302	5500012.0
93.041603	609161.125
104.026604	515369.40625
111.656502	370574.90625
117.034302	1245695.0
119.050003	104887904.0
119.060699	8511537.0
119.065201	3740940.0
163.039902	25886840.0
163.056702	1504296.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116183
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Coumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
INCHIAUX=KKSDGJDHHZEWEP-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116183
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116183
SCANS=1538
65.039597	704582.875
91.055099	4530575.0
91.062103	484503.40625
93.034401	2700667.0
104.697197	319271.59375
117.034698	1001685.0
117.043503	329284.8125
119.050102	69297120.0
119.060699	6160423.0
119.065399	2221416.0
151.613297	339374.40625
163.039993	17098610.0
202.101501	234.169998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116185
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Coumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
INCHIAUX=KKSDGJDHHZEWEP-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116185
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116185
SCANS=1539
54.7075	8131.540039
57.741001	7983.509766
66.795097	7920.359863
70.096397	9009.129883
82.946404	14251.25
92.0271	9901.049805
97.3582	10677.30957
117.034698	16185.379883
118.042297	10785.650391
118.583397	9149.969727
119.050102	20247800.0
119.060699	1718775.0
119.0653	683725.5
146.024597	10456.339844
161.7444	8135.560059
163.039993	6469363.0
163.056793	372753.90625
163.063904	209455.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116187
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Coumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
INCHIAUX=KKSDGJDHHZEWEP-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116187
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116187
SCANS=1540
54.466301	253611.59375
58.077999	225254.203125
89.9925	229282.5
118.579201	266846.59375
119.050102	124125000.0
119.060699	12376900.0
119.065399	3922079.0
159.103607	264210.6875
163.039993	4304518.0
188.264893	270178.1875
192.513794	255197.296875
202.101196	489.309998
206.012894	285247.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116189
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Coumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
INCHIAUX=KKSDGJDHHZEWEP-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116189
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116189
SCANS=1541
53.151798	445966.3125
53.387199	428021.40625
70.785698	401340.5
74.021698	447815.8125
81.927101	398053.1875
96.722702	457343.0
109.805397	423528.59375
119.050102	75633504.0
119.060699	6903276.0
119.0653	2184992.0
125.2006	471575.90625
130.199203	460999.8125
140.012405	380436.09375
163.040405	1881728.0
163.414993	568288.5
163.932205	477787.3125
173.496506	533839.0
202.101501	240.160004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116192
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Coumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
INCHIAUX=KKSDGJDHHZEWEP-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116192
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116192
SCANS=1542
74.728897	366903.6875
81.133904	314605.1875
97.649498	252301.59375
101.158699	290903.6875
111.123398	289348.6875
119.050102	13864980.0
119.060699	1210809.0
157.920898	256864.0
163.001297	255325.296875
163.0392	337400.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116194
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Coumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
INCHIAUX=KKSDGJDHHZEWEP-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116194
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116194
SCANS=1543
51.023899	910126.375
65.003304	570227.625
65.039398	3378084.0
67.018997	472837.1875
89.039398	1372414.0
91.055099	28060170.0
92.026398	1232276.0
93.034302	14754330.0
104.026703	1090736.0
117.034401	4379406.0
118.693901	644278.0
119.050102	321217888.0
119.408699	813063.875
143.365402	409961.0
163.0401	61449500.0
201.070999	715859.125
201.290405	1532177.0
202.872192	1522124.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116196
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Coumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
INCHIAUX=KKSDGJDHHZEWEP-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116196
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116196
SCANS=1544
51.0238	689784.125
65.039497	3579270.0
65.830299	436662.8125
67.018799	828740.375
89.039497	1404915.0
90.350304	430244.3125
91.055099	27588420.0
92.026604	1208949.0
93.034302	16961150.0
104.026299	1577585.0
113.540901	425289.90625
117.034401	5612191.0
118.691902	689031.3125
119.050102	320425600.0
119.409798	889451.6875
140.552994	482534.3125
163.0401	58430580.0
201.287094	1870132.0
202.874893	1949567.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116199
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Coumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
INCHIAUX=KKSDGJDHHZEWEP-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116199
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116199
SCANS=1545
62.398998	394265.8125
65.003098	523158.3125
65.039597	4348031.0
67.018997	752052.625
68.197601	427078.5
84.891899	473033.8125
88.441299	484364.40625
89.039902	1113954.0
91.055298	29584780.0
91.991501	527714.375
92.026703	1483895.0
93.034599	16893520.0
104.026901	1570054.0
117.034599	4729046.0
119.050301	327713792.0
119.409401	715713.625
163.040298	70811208.0
201.070206	829028.875
201.288498	1637036.0
202.873199	1656468.0
203.489807	467353.1875
207.641296	511973.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116201
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Coumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
INCHIAUX=KKSDGJDHHZEWEP-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116201
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116201
SCANS=1546
55.065102	440845.8125
60.820599	409091.8125
62.151199	464109.0
65.039398	3619803.0
76.399399	459429.8125
81.1642	465083.6875
89.039398	862191.3125
91.055099	26723150.0
92.026398	1106299.0
93.034302	14816510.0
104.026497	1539480.0
111.690804	414450.5
117.034401	4469664.0
118.694	830845.1875
119.050003	300791488.0
119.408401	519279.09375
163.0401	57430140.0
201.070404	960519.875
201.292297	1504056.0
202.869995	1419673.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116204
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Coumaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
INCHIAUX=KKSDGJDHHZEWEP-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116204
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116204
SCANS=1547
51.0238	769490.125
64.179398	502779.3125
65.003098	431960.1875
65.039497	3152580.0
67.018799	538712.875
74.179604	390424.0
89.039703	680592.375
91.055099	23425310.0
92.026398	999278.875
93.034302	12552510.0
104.026497	1174199.0
115.244598	421459.09375
117.0345	3718612.0
118.693497	458979.8125
119.050102	273116192.0
119.409203	693282.1875
134.963501	438103.8125
163.0401	58245760.0
201.072006	625052.0
201.289398	1437309.0
202.873306	1297164.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116206
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Coumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
INCHIAUX=KKSDGJDHHZEWEP-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116206
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116206
SCANS=1548
50.3937	477422.09375
63.2491	388389.90625
118.693001	446273.8125
119.049896	272439616.0
119.408798	492044.59375
136.026596	464250.1875
157.648407	429426.90625
163.039993	3070164.0
173.484406	526213.625
181.032898	519928.59375
201.071304	845303.8125
201.289902	1157617.0
202.872101	1096570.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116208
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Coumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
INCHIAUX=KKSDGJDHHZEWEP-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116208
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116208
SCANS=1549
66.2743	465637.1875
72.208702	388961.59375
119.050102	282473088.0
156.003998	436260.09375
163.039902	4068169.0
201.071793	495042.40625
201.289703	616531.1875
202.871902	668854.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116211
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Coumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
INCHIAUX=KKSDGJDHHZEWEP-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116211
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116211
SCANS=1550
51.689999	457947.8125
119.049896	288908192.0
119.409103	691336.875
163.039902	4981662.0
173.4879	671416.125
201.069504	799423.8125
201.288193	1342749.0
202.873093	1347900.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116213
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Coumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
INCHIAUX=KKSDGJDHHZEWEP-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116213
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116213
SCANS=1551
62.582199	407537.3125
81.569298	379893.09375
83.856102	419222.90625
92.691597	411158.6875
119.049896	266530800.0
119.408699	642650.125
163.029999	371210.90625
163.0401	3492231.0
201.071106	736369.625
201.289001	1620011.0
202.872696	1705022.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116216
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Coumaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
INCHIAUX=KKSDGJDHHZEWEP-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116216
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116216
SCANS=1552
73.903999	451107.3125
119.049896	214366592.0
119.408798	505612.8125
163.0401	3271848.0
201.070908	634717.5
201.287994	1280125.0
202.873703	1053831.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116218
PEPMASS=179.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Methionine Sulfoximine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116218
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116218
SCANS=1553
52.806499	3055.280029
55.261101	3186.090088
59.991199	15979.759766
60.975101	101323.601562
60.979099	22567.939453
61.966599	52313.230469
61.970402	1336758.0
61.9744	286895.6875
61.976601	50540.730469
62.9743	21117.490234
62.978199	527924.5
62.9823	107379.898438
62.984501	19286.630859
69.008102	3733.120117
77.996101	135919.0
78.001602	3468349.0
78.007301	549279.125
78.010101	119724.203125
100.040199	19306.990234
179.049606	169235.90625
200.080704	3668.060059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116221
PEPMASS=179.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Methionine Sulfoximine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116221
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116221
SCANS=1554
59.864201	7802.080078
59.991402	20541.720703
60.975101	121039.296875
60.979099	26185.679688
61.966499	56303.550781
61.970402	1730191.0
61.974499	352055.5
61.976601	72197.671875
62.978199	659881.5
62.982399	123919.796875
62.984501	31886.769531
65.806503	8382.030273
66.679199	7469.27002
69.650299	8302.160156
77.996002	165125.796875
78.001701	4526656.0
78.007401	678996.3125
78.010101	177156.59375
82.305702	8278.519531
86.496902	8364.669922
88.307999	8578.620117
100.040298	34060.320312
133.050705	10164.55957
173.518097	18567.580078
179.0495	222276.5
202.101303	241.639999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116223
PEPMASS=179.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Methionine Sulfoximine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116223
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116223
SCANS=1555
53.889099	19820.800781
60.975101	115250.296875
61.966499	52600.800781
61.970402	1615180.0
61.9744	329762.6875
61.976501	60103.839844
62.978199	642525.625
62.9823	121492.796875
66.164299	18801.960938
75.4002	19999.330078
78.001602	4682071.0
78.007301	704492.3125
78.010101	173203.59375
100.041	20792.570312
122.978302	17610.210938
154.9198	17905.539062
165.789398	17936.410156
179.0495	216977.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116225
PEPMASS=179.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Methionine Sulfoximine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116225
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116225
SCANS=1556
52.372002	8209.259766
54.566601	8071.339844
58.008099	7200.080078
60.975201	56912.511719
61.966599	32171.580078
61.970402	840199.5
61.974499	180941.40625
61.976601	33499.648438
62.184799	8700.769531
62.928398	7903.100098
62.978199	430035.8125
62.9823	87088.703125
77.996101	95089.257812
78.001602	2436324.0
78.007301	383898.09375
78.010101	92346.453125
85.813698	7777.799805
98.957703	9310.929688
100.040802	13518.299805
128.236496	9870.009766
131.0466	8094.339844
132.6996	8118.600098
148.149994	8523.549805
150.861496	8654.910156
173.498093	19377.009766
179.049606	113367.601562
202.101303	252.669998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116228
PEPMASS=179.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Methionine Sulfoximine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116228
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116228
SCANS=1557
51.976299	8695.169922
55.108501	8329.339844
59.9268	8722.400391
59.9911	10672.5
60.975201	42702.199219
61.970402	507569.0
61.974499	110981.296875
62.978199	262179.1875
62.982399	54232.46875
78.001701	1508394.0
78.007401	238710.296875
78.010201	52512.828125
100.040901	10836.040039
133.010193	8553.320312
173.519104	18421.419922
179.049698	69901.84375
202.101105	261.890015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116230
PEPMASS=179.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Methionine Sulfoximine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116230
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116230
SCANS=1558
60.975201	49447.539062
61.970299	291182.6875
61.9743	66188.242188
62.978298	93793.09375
75.458603	15420.879883
76.602203	15482.139648
77.996101	103907.601562
78.001602	2958321.0
78.007301	451704.40625
78.010101	114565.296875
100.040802	38660.46875
105.1306	14996.75
110.250397	16875.009766
111.495102	16591.859375
113.2883	18371.089844
173.518295	36859.171875
175.046997	17880.189453
202.101105	399.690002
204.661407	18970.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116232
PEPMASS=179.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Methionine Sulfoximine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116232
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116232
SCANS=1559
60.975498	11240.160156
61.970402	69014.132812
61.9743	18597.630859
62.978401	21354.310547
74.451401	6688.819824
77.4478	8069.470215
78.001602	741321.3125
78.007301	110809.0
78.010101	30354.990234
100.040802	13544.780273
100.248398	7297.100098
110.975998	8285.540039
133.009506	23516.210938
157.348694	8720.570312
167.598694	7859.410156
182.990799	8154.680176
202.101395	377.190002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116234
PEPMASS=179.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Methionine Sulfoximine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116234
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116234
SCANS=1560
59.0135	38396.929688
59.991299	9216.860352
60.974998	63345.671875
61.970299	805127.8125
62.9781	663355.5
62.984001	16856.5
78.001503	2645335.0
84.990196	8284.80957
95.417198	4623.060059
100.040298	11796.110352
107.050003	5817.390137
112.628304	4850.319824
134.037292	22710.369141
135.044998	137504.90625
144.754395	5025.910156
158.939499	4970.689941
173.503403	10592.519531
179.034195	17628.439453
179.049896	61778.261719
201.290298	7063.189941
202.871002	10260.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116237
PEPMASS=179.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Methionine Sulfoximine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116237
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116237
SCANS=1561
53.367802	5026.419922
57.975399	7108.410156
59.0135	41318.449219
59.991001	5769.290039
60.974998	71544.101562
61.970299	887239.625
62.9781	717916.8125
77.811996	6655.799805
78.001602	2869726.0
84.989502	6044.450195
88.707802	5059.620117
100.040199	13654.30957
107.050201	6410.450195
110.851997	5126.589844
128.033707	5054.419922
134.037292	25797.630859
135.045105	155976.296875
173.481903	10788.5
179.034195	20857.949219
179.049896	62731.410156
201.072296	7657.890137
201.288193	12529.160156
202.873703	12779.879883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116239
PEPMASS=179.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Methionine Sulfoximine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116239
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116239
SCANS=1562
57.975399	6681.189941
59.0135	39163.199219
59.991001	7961.290039
60.974998	68607.296875
61.970299	772581.625
61.976002	18952.369141
62.9781	650419.8125
62.9841	16650.330078
78.001503	2614178.0
78.191399	7540.850098
84.990501	7340.810059
92.995201	6481.25
100.040298	9665.540039
107.682503	4545.52002
113.3284	4804.080078
134.037292	23330.839844
135.034302	8322.490234
135.045105	132588.203125
179.033905	23755.720703
179.050095	60784.621094
179.070694	5709.189941
188.348602	4947.75
201.070694	8273.30957
201.290695	20400.910156
202.871307	20120.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116241
PEPMASS=179.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Methionine Sulfoximine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116241
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116241
SCANS=1563
53.760399	4367.140137
57.975399	5731.279785
58.896301	4329.419922
59.013699	37940.710938
59.991299	8097.669922
60.975201	58095.21875
61.433701	4683.339844
61.970402	824645.1875
62.978298	698342.5
64.764503	5041.799805
69.351097	4579.040039
70.715797	4472.790039
75.517303	5747.799805
78.001801	2749682.0
84.990799	8086.709961
89.039703	5818.359863
100.040298	13282.290039
103.292999	4805.02002
114.936699	4423.990234
134.037399	21705.970703
135.045197	156204.90625
159.706604	5031.470215
179.0345	14178.049805
179.049896	64663.988281
201.071304	9461.610352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116244
PEPMASS=179.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Methionine Sulfoximine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116244
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116244
SCANS=1564
57.975601	6010.160156
59.0135	42354.988281
59.991199	11128.099609
60.974998	58597.378906
61.970299	785350.0
61.976101	19945.130859
62.9781	686263.5
62.9841	17829.679688
65.510597	4784.140137
78.001602	2667371.0
84.990501	6576.939941
98.609703	4994.569824
100.039902	13524.290039
105.770798	4880.060059
134.037292	23682.679688
135.045105	162560.5
135.367996	5416.700195
164.035202	5759.459961
171.600998	4805.419922
179.0345	23928.689453
179.049805	68348.679688
186.837204	5462.439941
201.070908	8389.370117
201.289993	19922.710938
202.871796	19799.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116246
PEPMASS=179.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Methionine Sulfoximine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116246
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116246
SCANS=1565
55.557598	4391.620117
60.974998	20545.820312
61.9702	129242.398438
62.9781	45345.648438
64.345001	4488.709961
78.001503	2484606.0
100.040001	39095.058594
135.045105	63162.300781
181.077698	4953.069824
201.070801	9494.05957
201.289597	11034.69043
202.872192	10866.030273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116249
PEPMASS=179.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Methionine Sulfoximine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116249
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116249
SCANS=1566
55.8736	4179.370117
60.975201	24021.630859
61.970402	132675.59375
62.978298	54005.300781
77.356796	4723.950195
77.812202	7623.799805
78.001701	2661237.0
100.040199	35549.949219
104.716103	3911.350098
123.909599	4131.02002
135.045197	79002.609375
201.071396	7091.569824
201.290405	15629.860352
202.871902	15303.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116251
PEPMASS=179.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Methionine Sulfoximine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116251
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116251
SCANS=1567
60.975101	21221.539062
61.970299	119054.203125
62.9781	45046.539062
71.324097	5522.819824
77.812302	5139.680176
78.001602	2281146.0
78.514999	5160.410156
94.518799	6433.399902
100.040001	34238.050781
100.116798	5561.009766
106.829903	5006.939941
122.867302	6044.549805
135.045105	71878.226562
146.845901	5355.129883
170.701004	6236.540039
201.071304	13728.919922
201.289902	21305.089844
202.871902	20549.859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116254
PEPMASS=179.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Methionine Sulfoximine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116254
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116254
SCANS=1568
54.752499	4470.529785
55.425098	5106.47998
57.903599	5667.379883
59.9911	6984.740234
60.974998	17574.589844
61.970299	111672.203125
62.978001	43511.628906
78.001602	2230262.0
78.009697	56516.738281
78.192497	5427.350098
79.3442	5279.22998
100.040001	32838.21875
135.044907	78630.65625
165.840607	4684.370117
201.071899	11142.480469
201.287506	19302.539062
202.875	18007.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116256
PEPMASS=179.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Methionine Sulfoximine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CS(=N)(=O)CC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116256
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116256
SCANS=1569
53.7062	4141.319824
59.013599	4875.209961
60.974998	20385.320312
61.9702	94090.476562
62.9781	39006.71875
65.555	4134.330078
71.364899	4168.089844
78.001503	1932220.0
100.040001	32919.039062
108.2649	4263.27002
135.044998	69195.703125
161.262695	4108.069824
163.423203	3959.060059
201.070999	7436.779785
201.290207	4419.049805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116259
PEPMASS=233.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=26781 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116259
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116259
SCANS=1570
64.146797	14140.450195
72.008797	151660.59375
72.013702	19030.839844
74.019203	66190.296875
74.024399	1730867.0
74.029701	275817.3125
74.032204	63292.078125
100.9338	16044.469727
105.528503	15679.80957
108.090698	18652.509766
111.332001	17120.259766
118.948601	16673.669922
131.037399	3610967.0
131.049606	276288.09375
131.054993	112619.796875
132.045197	67202.117188
144.045303	305115.40625
145.053207	95313.796875
146.060898	2416517.0
146.075302	152628.59375
146.081299	77013.898438
147.069397	20569.119141
157.052994	952679.1875
157.068893	65635.710938
158.060806	287409.90625
160.076294	47233.199219
172.076599	201156.40625
173.071793	159003.0
174.079697	1048665.0
174.0979	45190.210938
189.103104	185750.703125
216.066406	84413.101562
218.068497	21995.039062
220.207794	17358.060547
233.093002	3008645.0
233.122101	99717.257812
233.134201	78316.671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116261
PEPMASS=233.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=26781 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116261
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116261
SCANS=1571
59.361599	36385.609375
59.612202	35273.0
72.008797	284450.3125
72.013802	50360.199219
72.835197	35001.148438
73.228203	38122.179688
74.024399	2969184.0
74.029701	498654.6875
74.032402	102277.796875
80.787201	34654.300781
85.245499	33010.328125
86.792198	34833.910156
101.587196	43405.269531
104.623398	39582.550781
114.743301	38023.648438
131.037399	6018486.0
131.049606	454195.3125
131.055206	205605.796875
132.045395	177219.59375
144.045303	588800.3125
145.052994	207163.296875
146.061005	4035210.0
146.075302	239959.296875
146.081299	160699.5
147.069	36957.820312
157.053101	1670405.0
157.068893	102068.796875
158.060898	475148.0
160.076996	72490.390625
172.076706	286610.6875
173.072098	250907.59375
173.496704	171607.59375
174.079895	1521185.0
174.098099	64155.058594
189.103104	325337.0
202.101501	332.160004
216.066605	210102.90625
233.093094	5502023.0
233.121902	191902.296875
233.134506	147123.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116263
PEPMASS=233.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=26781 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116263
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116263
SCANS=1572
56.835499	47643.480469
60.491001	37104.988281
72.008797	236095.59375
72.335999	47373.25
74.024498	2839648.0
74.0298	483910.40625
84.636803	44948.238281
131.037506	5581564.0
131.049606	432254.59375
131.055298	210282.5
132.046005	106646.5
144.045395	442649.6875
145.053406	164516.09375
146.061005	3931083.0
146.075302	270654.8125
147.069	47837.320312
154.682404	45492.179688
157.053101	1402404.0
158.060898	413501.3125
160.077194	49160.890625
161.424606	45488.640625
172.076706	300047.09375
173.071899	197781.703125
174.079803	1555641.0
174.098007	76237.03125
189.103195	329041.0
202.101303	226.720001
210.499405	44652.191406
216.066498	176955.203125
218.0681	46101.359375
233.093094	5659042.0
233.122192	200447.203125
233.134201	164023.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116266
PEPMASS=233.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=26781 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116266
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116266
SCANS=1573
71.009399	42634.640625
72.008904	133212.90625
74.024498	2032494.0
74.0298	324684.0
74.032501	76869.078125
74.660202	41752.480469
91.6558	43758.089844
131.037506	4045101.0
131.049698	321232.1875
132.046097	105310.601562
144.045395	311732.3125
145.053497	119919.796875
146.061005	2729978.0
146.075302	190939.5
157.053101	1027515.0
158.060806	282036.90625
172.076904	174543.796875
173.071701	190412.203125
173.493698	93210.390625
174.079697	1174745.0
174.097702	56561.769531
189.103302	265699.90625
202.101501	214.369995
216.067505	106619.0
233.093094	4157635.0
233.121994	142026.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116269
PEPMASS=233.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=26781 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116269
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116269
SCANS=1574
55.420799	38533.410156
57.914902	36544.171875
72.009102	90095.648438
74.024498	1342178.0
74.0298	218318.0
131.037506	2457583.0
131.0495	197868.90625
132.046005	52498.160156
144.045502	206897.09375
145.054398	84349.6875
146.061005	1939607.0
146.075394	136927.703125
157.053207	794554.125
158.061005	223530.796875
172.076904	171979.703125
172.0923	46748.410156
173.073303	68556.578125
174.079895	721629.3125
174.098099	39078.96875
189.103104	214350.59375
216.0672	85269.1875
233.093201	2586196.0
233.121704	88473.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116271
PEPMASS=233.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=26781 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116271
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116271
SCANS=1575
72.009102	290645.40625
74.024696	4715416.0
77.656403	35283.609375
96.790001	41042.769531
100.5728	35182.878906
131.037796	7015473.0
132.045197	197828.40625
144.045395	585503.875
145.053497	182767.203125
146.061203	4732073.0
147.068604	57280.761719
154.947906	108517.703125
157.053497	1843638.0
158.061203	593072.3125
159.069702	50465.300781
160.076797	77099.578125
163.773193	45027.410156
172.076996	382203.5
173.072098	285572.0
173.483902	51415.789062
174.079803	2176583.0
185.794098	37064.179688
189.103394	333748.59375
201.071198	42410.601562
201.287598	76982.570312
202.874405	44575.539062
216.066498	204198.5
233.093094	6244805.0
234.096695	69614.71875
239.838196	40862.878906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116273
PEPMASS=233.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=26781 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116273
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116273
SCANS=1576
54.460499	53641.109375
59.405201	42465.351562
62.818901	41128.25
63.378899	38562.46875
72.008904	376551.09375
74.024498	4580823.0
121.061897	53185.121094
131.037598	7052281.0
132.044601	173326.5
144.045197	613788.1875
145.052597	137976.0
146.061005	4920126.0
147.067703	45542.191406
154.947403	103941.203125
157.053299	1973943.0
158.061005	547859.125
160.076294	102951.101562
160.9888	40164.011719
172.076904	440023.6875
172.957199	56382.691406
173.071701	315412.09375
173.483505	133110.09375
174.079803	2253195.0
178.627701	50302.269531
189.103195	456728.3125
201.070496	71169.242188
201.288498	97219.773438
202.874207	111028.796875
206.335999	51758.289062
216.067001	143998.5
218.069702	59871.480469
233.093094	6982523.0
234.096893	80494.09375
234.289597	53007.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116276
PEPMASS=233.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=26781 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116276
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116276
SCANS=1577
56.1404	39398.039062
72.008904	258756.203125
74.024498	4027714.0
131.037598	5629269.0
132.044998	102549.101562
144.045197	453903.6875
145.052994	152652.0
146.061005	4228915.0
154.947998	109261.5
157.053299	1579744.0
158.061295	457104.40625
159.069199	74527.960938
160.076004	70697.757812
172.076904	339515.1875
173.072006	247869.5
174.079697	1707741.0
189.103394	278776.5
201.289505	146254.296875
202.872604	154644.296875
216.066193	209634.90625
233.093094	5313621.0
234.098099	57260.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116278
PEPMASS=233.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=26781 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116278
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116278
SCANS=1578
72.008904	229304.296875
74.024498	3148121.0
75.020798	49350.160156
79.436501	38696.191406
94.723	43322.710938
98.278702	36121.269531
101.633698	39973.109375
131.037598	4566519.0
132.044907	65034.171875
132.670395	57919.078125
144.045303	409321.09375
145.052994	155037.5
146.061005	3381358.0
147.067505	51648.75
154.947296	138103.5
157.053299	1220247.0
158.061203	368981.09375
172.076904	226252.0
172.957306	65752.046875
173.071793	252727.796875
174.079803	1463586.0
175.082993	46946.699219
189.103607	212086.09375
201.070999	71872.289062
201.289597	183003.40625
202.873093	196092.0
216.065903	163595.59375
224.976807	43796.941406
233.093094	4686217.0
234.097	65234.558594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116280
PEPMASS=233.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=26781 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116280
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116280
SCANS=1579
72.008904	207597.296875
74.024498	2679172.0
75.946404	31533.689453
81.1716	37466.070312
116.100403	33014.699219
131.037704	4049055.0
132.044998	104130.898438
134.277695	33301.628906
144.045395	340632.3125
145.053101	172985.203125
146.061005	2815678.0
147.067505	33553.371094
154.947495	219999.0
157.053299	1044528.0
158.061005	326434.1875
159.069199	50873.078125
160.076508	65642.71875
172.076904	203249.796875
172.957001	71540.351562
173.072296	182701.59375
173.484802	45285.851562
173.668594	38677.621094
174.079697	1282647.0
189.103699	258885.09375
201.289001	143805.703125
202.872803	134787.5
216.066498	99424.726562
218.069107	39667.46875
233.093094	3865413.0
234.096405	46233.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116283
PEPMASS=233.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=26781 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116283
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116283
SCANS=1580
59.880402	9555.519531
70.250198	10169.599609
72.009003	53579.609375
74.024696	303597.3125
97.364304	12296.400391
121.668999	10951.25
131.037796	697542.875
145.052902	21136.820312
146.061096	8064314.0
157.053406	1135706.0
159.069199	28178.460938
160.076996	150007.59375
162.092194	17470.769531
172.076904	1415274.0
172.957794	40206.21875
173.072098	56684.589844
174.079803	8326834.0
187.087708	24691.470703
188.035995	29381.119141
188.070908	18339.869141
189.103302	3031783.0
201.070694	25999.609375
201.288803	34623.621094
202.873093	36159.609375
203.058899	75833.5625
215.082504	83313.109375
216.066605	1049635.0
218.069595	217565.90625
233.092896	386938.59375
234.0961	484508.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116286
PEPMASS=233.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=26781 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116286
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116286
SCANS=1581
68.9132	46235.710938
72.009102	86215.507812
74.024498	395465.6875
90.178299	35532.230469
131.037598	910470.375
146.060898	11077870.0
147.064407	125311.796875
157.053299	1398135.0
160.076797	210765.0
172.076797	1950504.0
172.958603	36928.019531
174.079697	11493950.0
175.083298	106738.0
189.103195	4626765.0
190.106094	57634.660156
201.070297	76209.203125
201.291702	70100.382812
202.869797	56510.140625
203.058594	116865.203125
215.084106	87364.601562
216.066605	1521857.0
216.090698	94038.40625
218.069504	300512.8125
219.235001	41192.828125
233.093597	93520.15625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116288
PEPMASS=233.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=26781 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116288
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116288
SCANS=1582
70.158699	49657.640625
72.009201	86771.742188
74.024498	285161.3125
95.336502	51698.910156
108.199402	53917.828125
108.366402	45225.148438
127.659203	49267.191406
131.028595	64051.640625
131.037796	648187.375
146.061005	7670736.0
147.063797	57810.03125
157.053406	1005979.0
160.076904	124548.898438
172.076706	1275816.0
172.957001	92955.976562
174.079697	7899084.0
175.083603	104095.898438
189.103195	3337984.0
190.105804	77379.203125
201.071106	151057.703125
201.286697	226242.0
202.875702	248086.296875
215.083694	85775.320312
216.066696	1052838.0
218.069504	191629.0
233.092407	87419.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116290
PEPMASS=233.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=26781 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116290
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116290
SCANS=1583
59.267502	34329.5
62.110802	37755.960938
68.636902	44075.128906
74.024597	147755.203125
78.016403	33688.320312
131.037598	332604.40625
134.059006	49945.46875
146.061005	4841511.0
147.064499	47665.871094
157.053406	547358.3125
160.077393	55741.488281
172.076706	752903.5
172.958801	95676.640625
174.079697	4726348.0
175.083694	70120.296875
189.103195	2091661.0
201.070602	62123.621094
201.291595	125337.601562
202.870605	145528.09375
203.058304	74966.09375
215.084	69464.632812
216.066605	693702.0
218.069595	156281.0
233.090897	49398.769531
240.846497	43492.191406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116292
PEPMASS=233.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=26781 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116292
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116292
SCANS=1584
62.553001	18858.830078
72.009003	41878.050781
74.024597	109934.5
76.584702	22252.400391
82.271004	25350.050781
91.212196	20098.230469
92.296402	20254.890625
131.037796	220826.59375
146.061005	3413607.0
157.053406	433650.1875
160.077301	43774.011719
172.076797	562409.375
172.957993	152525.796875
174.079697	3523803.0
175.082794	50679.378906
189.103195	1365723.0
201.070801	39148.808594
201.290695	119204.203125
202.871307	110185.0
202.892807	26054.669922
203.058395	46108.109375
214.912399	27808.009766
215.083298	33125.710938
216.066605	446878.3125
218.069397	80090.578125
233.091797	40934.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116295
PEPMASS=202.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-pyrubate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116295
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116295
SCANS=1585
73.484901	3469.909912
86.888702	3042.719971
99.571999	3805.48999
112.303299	3795.080078
116.050499	15954.849609
116.928497	14496.0
128.0504	24280.560547
130.066193	27953.039062
158.061005	23040.070312
174.056107	21696.509766
174.423401	3783.719971
176.070602	3570.469971
191.844604	3539.350098
202.051102	5911.029785
202.1008	297.390015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116297
PEPMASS=202.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-pyrubate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116297
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116297
SCANS=1586
65.849503	3202.699951
68.450897	3386.699951
72.093803	3242.459961
73.635902	3748.399902
79.552902	3700.01001
116.0504	28751.480469
116.928497	13076.089844
116.936699	4541.209961
128.050507	31829.789062
130.066193	43937.640625
156.067093	4153.399902
158.061005	38042.480469
174.056107	34223.820312
202.051193	7737.830078
202.100693	399.290009
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116300
PEPMASS=202.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-pyrubate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116300
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116300
SCANS=1587
75.767799	5087.459961
78.200401	4928.149902
116.050499	39898.089844
116.928497	15785.910156
119.531403	5484.629883
128.050507	50734.371094
130.066193	74182.140625
158.061096	73919.9375
174.056107	49511.878906
175.789597	5238.220215
196.804199	5053.899902
202.0513	8557.799805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116302
PEPMASS=202.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-pyrubate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116302
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116302
SCANS=1588
50.057701	7106.169922
54.125301	7752.120117
57.231899	8698.759766
60.544899	8423.290039
74.787003	7543.290039
80.887398	7972.060059
116.050301	63058.03125
116.060303	14348.009766
116.929298	10195.19043
128.050507	58704.929688
130.066101	88723.382812
158.061005	101190.398438
173.499405	11302.719727
174.055893	71562.171875
202.051193	8229.299805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116304
PEPMASS=202.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-pyrubate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116304
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116304
SCANS=1589
55.482899	12510.669922
58.383598	13310.099609
69.899902	12461.25
87.7211	13360.009766
95.117104	13013.900391
105.428902	12936.730469
116.050499	82395.546875
116.9291	18534.720703
120.0438	14954.839844
127.729301	13426.19043
128.050507	83686.226562
130.066193	121369.398438
158.061096	123399.101562
174.056	80538.679688
202.0513	7205.089844
202.100403	367.820007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116307
PEPMASS=202.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-pyrubate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116307
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116307
SCANS=1590
65.903297	4012.820068
97.699097	3772.72998
104.096901	3335.560059
104.618401	3584.290039
116.050499	30316.800781
116.929298	8378.040039
128.050507	18213.789062
130.066101	198768.0
130.078293	13196.410156
143.037796	4604.319824
156.045502	3940.649902
158.061005	969347.6875
158.077301	62080.03125
158.083801	27544.0
173.495499	6231.700195
174.055893	1565031.0
174.074799	85308.9375
174.082108	50077.210938
202.054504	332.880005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116309
PEPMASS=202.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-pyrubate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116309
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116309
SCANS=1591
51.3591	8902.969727
62.024502	9752.900391
64.0793	12567.070312
68.548798	9429.549805
116.050499	42247.628906
128.050507	33840.5
128.060394	10350.429688
130.066101	376414.59375
130.077896	21532.970703
158.060898	1723900.0
158.077194	102071.898438
158.083694	58333.761719
174.055893	2954546.0
174.074707	147450.0
174.082306	90203.328125
181.410995	10427.25
194.200806	10687.650391
202.100906	309.570007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116311
PEPMASS=202.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-pyrubate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116311
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116311
SCANS=1592
58.909801	23156.199219
62.422901	22216.830078
116.050797	51278.179688
128.050995	50685.941406
130.065994	361180.8125
158.060898	1856732.0
158.077393	120550.398438
174.055893	3117443.0
174.074799	162400.296875
174.082108	110505.296875
184.930603	26333.859375
192.439301	24087.150391
202.113495	29971.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116313
PEPMASS=202.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-pyrubate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116313
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116313
SCANS=1593
130.065994	186184.90625
143.038101	37516.828125
154.783295	22546.429688
158.060898	1123367.0
158.077301	62844.628906
174.055893	1977295.0
174.074707	98603.359375
202.101303	333.089996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116315
PEPMASS=202.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-pyrubate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116315
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116315
SCANS=1594
53.639099	12194.150391
55.170502	11120.950195
56.678902	11834.55957
79.068001	11099.110352
89.128899	10417.290039
116.051498	15642.55957
116.929398	18708.759766
128.050903	11888.530273
130.065994	157876.59375
143.037399	34169.929688
158.060898	658814.875
158.077103	36295.109375
158.610992	11474.110352
173.493607	11770.080078
174.055893	1106048.0
174.074799	56796.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116317
PEPMASS=202.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-pyrubate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116317
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116317
SCANS=1595
57.975399	23030.880859
59.0135	528769.125
59.0172	21747.849609
74.188301	8042.370117
80.024696	7611.430176
83.931	9084.919922
87.8265	8142.060059
95.744598	9994.629883
97.946098	35464.769531
98.953903	15806.339844
99.9254	804394.3125
100.925499	25312.160156
100.932999	21359.470703
116.0504	89599.773438
128.0504	91096.523438
130.065994	102317.5
141.936096	592165.125
142.890503	9867.099609
142.935806	12479.929688
143.889603	14825.910156
158.061203	82365.273438
158.082306	10598.280273
159.893799	71969.726562
160.893097	32277.380859
171.326508	8612.320312
174.055603	44670.671875
198.103302	9677.030273
201.070099	16755.259766
201.291107	22952.539062
202.871307	21345.460938
202.902802	9013.799805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116319
PEPMASS=202.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-pyrubate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116319
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116319
SCANS=1596
57.975498	23610.240234
59.013699	592644.5
69.951401	12275.679688
83.930801	10914.150391
91.8172	8876.5
97.946098	27518.099609
98.954102	15097.320312
99.925598	810170.125
100.925697	23587.189453
100.933601	24576.580078
116.050499	101550.703125
128.050507	93032.570312
130.066299	99065.0625
141.936203	563205.625
142.891495	15243.179688
142.935699	13445.639648
158.061203	76133.007812
159.893707	55064.730469
160.893097	36339.359375
174.056	32649.509766
201.070694	14587.169922
201.287399	26843.369141
202.873795	19114.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116321
PEPMASS=202.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-pyrubate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116321
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116321
SCANS=1597
57.9753	24790.810547
59.0135	537708.375
62.210602	7954.290039
62.727402	8164.649902
68.087799	8016.600098
69.951401	11648.450195
83.930702	12463.610352
97.9459	31318.509766
98.954201	12449.629883
99.9254	804719.3125
100.925499	27310.140625
100.933601	21653.179688
103.3918	8591.419922
116.050499	87745.132812
128.050507	110348.703125
129.113297	9773.790039
130.065903	115975.703125
134.835205	7514.830078
141.936096	618509.8125
142.890503	14135.980469
142.935699	12731.419922
146.061707	11427.570312
158.061005	97937.453125
159.8936	69576.976562
160.892899	42450.640625
174.055695	36187.941406
201.069794	14530.709961
201.284195	13144.160156
202.878296	16980.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116324
PEPMASS=202.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-pyrubate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116324
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116324
SCANS=1598
57.975498	19321.919922
59.013699	587281.6875
62.668301	7553.02002
66.162498	9321.889648
69.951302	8984.540039
70.6269	8057.52002
83.931099	10286.349609
97.946404	37660.769531
99.925598	807951.3125
100.926598	16031.379883
100.933403	11655.30957
116.050499	88384.382812
123.885399	9667.110352
128.050598	111008.601562
130.066299	94829.976562
141.936295	592735.625
146.061707	9757.379883
158.061096	73930.921875
159.893906	66302.859375
160.893097	39926.308594
174.056198	46999.769531
201.070908	19212.150391
201.290497	37059.109375
202.872192	38385.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116326
PEPMASS=202.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-pyrubate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116326
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116326
SCANS=1599
52.577702	8073.950195
57.975498	15611.849609
59.0135	537184.125
69.9515	11389.429688
79.272499	7131.120117
79.3489	8094.72998
83.930901	8635.5
97.946098	28477.859375
98.954002	14092.709961
99.9254	764643.8125
100.925598	22517.460938
100.933098	19413.0
116.050301	90823.890625
117.054001	9850.919922
128.0504	101700.101562
130.066101	90757.90625
134.439804	9473.780273
141.936096	570649.375
142.890594	10252.19043
142.937103	13812.549805
143.888901	15802.179688
156.046295	9479.209961
158.061203	84611.367188
158.077393	12073.429688
159.893997	66139.882812
160.893005	39670.121094
174.055695	36138.339844
186.028305	8483.839844
201.070908	19803.339844
201.285095	8332.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116328
PEPMASS=202.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-pyrubate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116328
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116328
SCANS=1600
99.925903	20817.289062
101.706497	8806.990234
116.050499	26794.839844
128.050201	18124.380859
130.066299	299925.59375
141.936295	1726389.0
142.936905	61298.738281
158.061295	1285676.0
159.893997	42969.511719
160.892899	24815.960938
170.097702	8562.5
173.501999	9415.799805
174.056	2410113.0
201.071198	21624.359375
201.286804	34689.859375
202.875397	33671.550781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116331
PEPMASS=202.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-pyrubate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116331
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116331
SCANS=1601
54.9473	7720.189941
57.249802	6940.350098
57.871498	10353.580078
99.925598	16898.330078
116.050697	38947.078125
128.0504	17545.080078
130.066406	308877.3125
141.936295	1644944.0
142.936707	53055.769531
156.045807	10789.530273
158.061295	1264598.0
159.893906	32066.019531
160.892899	25025.119141
173.485901	17031.029297
174.056107	2501156.0
201.070801	16772.599609
201.288696	50607.199219
202.873505	51661.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116333
PEPMASS=202.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-pyrubate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)C(=O)O
INCHI=InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
INCHIAUX=RSTKLPZEZYGQPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116333
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116333
SCANS=1602
60.8088	8249.429688
65.685097	8537.80957
92.0756	9209.469727
99.925797	11845.259766
116.0504	29524.339844
128.050995	11404.540039
130.055206	16620.269531
130.066406	303298.3125
141.936295	1657998.0
142.936707	63544.910156
143.519699	9089.089844
158.061295	1250942.0
158.079193	36276.410156
159.894104	40025.960938
160.893097	31459.310547
174.056107	2390063.0
201.072296	20276.220703
201.285507	11058.509766
202.875397	10754.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116335
PEPMASS=245.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-N-Acetyltryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116335
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116335
SCANS=1603
58.029598	5242065.0
58.033298	1173700.0
70.029701	635148.625
72.009102	276461.0
72.045303	1778929.0
74.019302	639560.8125
74.024498	17657290.0
74.0298	3082506.0
74.032402	588871.3125
77.814102	136099.703125
98.024498	5251905.0
98.032402	551057.625
106.039497	141944.703125
116.035301	3669146.0
116.0504	9285464.0
116.060699	875833.8125
129.058807	174504.5
130.066101	1513426.0
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142.066193	2341976.0
150.553497	136514.703125
156.082504	275827.0
159.092606	1432308.0
183.092804	460047.3125
186.055603	387053.0
201.103195	2283341.0
203.082596	17536930.0
203.106094	790147.0
203.116196	509866.6875
245.093307	13355770.0
245.123703	502575.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116337
PEPMASS=245.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-N-Acetyltryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116337
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116337
SCANS=1604
52.256599	10261.870117
56.014198	19264.410156
56.9748	9627.870117
58.026199	117231.296875
58.029598	3007259.0
58.033298	702684.6875
58.035198	128357.703125
59.013901	20781.480469
65.070999	11343.05957
68.995796	14015.900391
70.029602	305884.6875
70.034401	51146.179688
72.008904	152872.0
72.013802	22153.919922
72.045197	1013230.0
72.050301	177463.40625
74.019302	357241.6875
74.024498	9812298.0
74.0298	1679794.0
74.032402	363559.3125
75.005096	11569.160156
84.045303	48795.609375
98.016701	82624.007812
98.024498	2633204.0
98.032501	302468.59375
98.036201	96826.140625
115.028198	17540.779297
115.0429	12627.879883
116.035301	1747620.0
116.0504	4827034.0
116.060699	437875.09375
116.0653	161110.40625
128.050293	35569.878906
129.058197	59418.359375
130.066101	801645.625
130.078293	63338.160156
132.082794	22725.660156
142.066101	1243010.0
142.079895	88843.453125
156.081802	106125.703125
157.077103	56266.03125
158.061005	41943.351562
159.092697	646936.375
167.061493	22074.990234
167.075806	18341.769531
168.069504	43613.921875
172.078003	12345.910156
180.989197	38794.371094
181.077805	27512.550781
181.621307	12677.299805
183.092804	221943.0
185.072296	19380.310547
186.056	174105.203125
201.103302	926534.625
201.136703	32315.580078
202.101303	374.890015
203.082596	7756380.0
203.106293	349946.09375
203.116196	221261.296875
245.093307	5742112.0
245.1241	214593.703125
245.136993	153147.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116340
PEPMASS=245.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-N-Acetyltryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116340
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116340
SCANS=1605
50.564201	10436.730469
56.014301	13516.379883
58.026199	101036.5
58.029598	2821097.0
58.033298	651246.625
58.035198	113837.101562
59.013901	24347.740234
70.029602	295881.0
70.0345	43769.761719
72.008904	136856.59375
72.013702	19006.919922
72.045303	1040298.0
72.050301	174812.0
72.052803	42451.140625
74.019302	327664.3125
74.024498	9365166.0
74.0298	1552361.0
74.032402	335395.5
84.045197	39387.808594
84.0504	15360.919922
85.915298	12014.769531
91.057297	10002.5
98.016701	79598.570312
98.024498	2500786.0
98.032501	284057.1875
98.036201	92014.273438
115.028	11608.379883
115.043701	11216.849609
116.035301	1769532.0
116.0504	4481214.0
116.060699	396840.09375
116.0653	150711.203125
128.050598	36423.179688
129.058395	56040.871094
130.066193	720433.625
130.078293	54875.410156
132.082794	18508.310547
137.6259	11358.889648
142.066101	1098346.0
142.079895	74618.648438
142.085907	34465.691406
146.025803	11731.820312
146.060593	13485.990234
156.081696	99114.226562
157.076996	58946.308594
158.061096	34710.570312
159.092697	591754.125
159.108902	38160.550781
167.061707	16903.339844
167.075806	14969.290039
168.069	34236.261719
172.078003	15551.980469
180.989502	52343.199219
183.092804	213895.59375
184.367798	10879.629883
186.055893	179167.5
196.014801	11405.019531
201.103394	934702.8125
201.126205	46950.21875
203.082596	7539066.0
203.1064	308425.8125
203.116394	227269.09375
245.093307	5603913.0
245.124207	202741.203125
245.136993	143225.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116342
PEPMASS=245.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-N-Acetyltryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116342
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116342
SCANS=1606
54.255901	8959.780273
55.073002	11186.339844
55.922798	9432.799805
56.014198	20489.949219
56.204399	8900.490234
56.3531	9557.719727
56.864799	9756.330078
57.034901	15528.099609
58.026199	92342.65625
58.029701	2333766.0
58.033298	538680.1875
58.035301	93083.46875
59.014	14648.330078
69.000099	12263.169922
70.029701	243574.703125
70.0345	40923.730469
72.008904	138653.203125
72.013901	18695.009766
72.045303	866670.375
72.0504	150760.90625
74.019402	273731.3125
74.024498	7613903.0
74.0298	1293078.0
74.032501	285979.40625
84.045403	31926.310547
98.024597	2054097.0
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98.036301	74615.492188
100.559303	10898.69043
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116.035301	1459201.0
116.050499	3934890.0
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116.065399	136797.703125
128.050507	34346.070312
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130.066193	631697.125
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132.083099	19771.339844
142.066193	995221.875
142.079803	65440.519531
142.085999	35344.378906
149.905106	9584.799805
156.081894	88003.15625
157.077194	36102.839844
158.061096	31809.550781
159.092697	497797.59375
167.061905	11695.589844
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180.989594	73719.273438
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183.092804	184169.59375
185.0737	15515.80957
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199.087906	10769.360352
201.1035	857669.8125
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203.082703	6635146.0
203.1064	295570.8125
203.116302	190156.5
245.093506	5048484.0
245.124298	187989.296875
245.1371	132672.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116345
PEPMASS=245.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-N-Acetyltryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116345
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116345
SCANS=1607
58.029598	3652667.0
58.033199	861133.375
64.892899	161138.703125
70.030197	302249.0
72.045197	1559573.0
73.443802	166352.203125
74.024399	13073370.0
74.0298	2235010.0
74.032402	522851.3125
89.639702	158824.796875
98.024399	3703993.0
98.032303	484699.6875
116.035103	2614312.0
116.050301	7429466.0
116.0606	851554.0
130.066101	1215590.0
130.076904	325714.40625
142.065796	1802733.0
159.092697	966460.375
167.074097	218278.703125
177.860596	229979.5
183.093597	347678.90625
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186.056107	238376.796875
201.103195	1638133.0
202.101395	286.529999
203.082397	13651020.0
203.106003	605800.8125
224.130997	191021.703125
245.093094	10880040.0
245.123093	422173.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116347
PEPMASS=245.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-N-Acetyltryptophan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116347
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116347
SCANS=1608
70.029701	18775.480469
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91.8283	5773.629883
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106.625099	6385.259766
116.035202	752252.875
116.050499	415794.5
116.060699	38709.710938
120.545601	6488.899902
130.066193	57267.808594
135.6035	5986.870117
142.066193	78772.78125
157.077301	8918.450195
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180.989395	57375.910156
183.092697	57311.679688
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201.103394	968803.125
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203.082504	25507680.0
203.106201	1174194.0
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245.123993	265564.0
245.137207	199320.59375
246.096298	25593.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116349
PEPMASS=245.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-N-Acetyltryptophan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116349
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116349
SCANS=1609
66.080803	8822.75
70.0298	21131.050781
70.0336	10376.209961
72.010002	13659.75
72.045197	205619.40625
72.050301	42224.070312
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74.024498	2267536.0
74.0298	405370.1875
74.032402	85212.703125
86.824303	9194.790039
93.736397	8436.080078
98.024498	561049.375
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116.035202	970151.125
116.0504	574846.1875
116.060699	58612.789062
130.066193	71898.273438
139.607895	10915.049805
142.066101	106923.601562
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199.091293	10858.030273
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201.126205	72268.84375
201.135696	45288.648438
202.2314	13261.179688
203.082397	35269460.0
203.106003	1642524.0
203.115402	1129000.0
226.088806	11241.900391
245.093201	10923930.0
245.123901	417801.6875
245.136703	310976.6875
246.096207	41576.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116352
PEPMASS=245.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-N-Acetyltryptophan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116352
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116352
SCANS=1610
72.045197	177733.0
72.050201	29999.890625
74.019402	71152.570312
74.024498	1916102.0
74.0298	303189.09375
74.032303	68583.8125
98.024498	507862.90625
98.032402	56653.410156
98.0364	18156.240234
116.035202	762550.0
116.050499	452417.5
116.0606	42876.621094
127.636703	12284.580078
130.066101	48489.378906
142.066101	79982.09375
159.092499	93319.34375
180.989197	146172.203125
183.092606	90218.976562
186.055893	128905.0
201.103302	1252177.0
201.126099	62666.398438
201.135406	36377.328125
203.082397	30164160.0
203.106094	1264965.0
203.115906	861990.6875
245.093201	6427239.0
245.123993	218553.5
245.137207	164898.90625
246.095505	33862.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116354
PEPMASS=245.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-N-Acetyltryptophan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116354
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116354
SCANS=1611
63.007401	128964.898438
74.024498	1131776.0
74.029602	323077.59375
77.022598	145441.796875
98.025002	225899.703125
107.692398	151445.90625
116.035301	390961.5
116.050797	247092.0
132.979797	131689.0
151.118607	140895.296875
163.743607	128085.898438
180.990799	218757.796875
201.103195	837093.375
202.101196	540.330017
203.082504	21209180.0
203.106003	954938.1875
203.115997	644421.8125
245.082993	357618.5
249.290695	134094.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116356
PEPMASS=245.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-N-Acetyltryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116356
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116356
SCANS=1612
58.029701	9357986.0
70.029701	1110475.0
72.009102	298237.3125
72.045403	4968875.0
74.024696	29401090.0
97.767899	196963.09375
98.024597	6917414.0
99.543701	168191.0
106.7705	163006.296875
116.035301	13121650.0
116.050499	12947880.0
122.010696	211674.796875
129.057907	211661.296875
130.066299	1762833.0
142.066193	3450546.0
156.081802	359615.59375
157.077393	200477.0
158.059799	210452.796875
159.093094	1510668.0
173.505707	386888.6875
183.092194	756366.375
186.055801	575477.8125
201.103607	3441107.0
201.289093	559734.8125
202.873901	505014.59375
245.092896	18461600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116359
PEPMASS=245.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-N-Acetyltryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116359
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116359
SCANS=1613
51.6521	188289.796875
58.029701	11830990.0
58.5462	186085.703125
70.029701	1160037.0
72.009003	520648.8125
72.045403	5280326.0
74.024696	32262580.0
97.715202	185031.59375
98.024597	8273765.0
98.031998	459016.6875
116.035301	13523580.0
116.050499	15963570.0
117.397499	167262.796875
129.058395	260762.59375
130.066193	2069080.0
131.070099	212165.90625
142.066101	3795489.0
156.081696	289979.09375
159.092896	1831375.0
183.092606	762500.1875
186.056	947233.375
201.103394	3747054.0
201.289093	598532.875
202.873199	628842.0
204.086105	378557.3125
245.092896	21031350.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116364
PEPMASS=245.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-N-Acetyltryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116364
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116364
SCANS=1614
51.619999	232096.296875
56.190102	210003.59375
58.0298	11948210.0
70.029701	1321381.0
72.009201	488813.5
72.045403	5919339.0
74.024696	34629088.0
80.392601	287732.0
98.024597	8586108.0
100.169098	224799.703125
116.035301	14452370.0
116.050499	16402580.0
129.057999	363201.59375
130.066406	2485464.0
142.066193	3609484.0
149.574799	240899.59375
156.081802	417293.90625
159.092896	1948655.0
173.5065	521085.0
183.092606	876110.0
186.056305	709806.875
201.071106	471943.6875
201.103607	4847140.0
201.289795	837354.1875
202.872406	747373.1875
203.082596	31853120.0
245.093002	21476590.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116367
PEPMASS=245.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-N-Acetyltryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116367
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116367
SCANS=1615
52.564999	252071.0
55.4772	212784.40625
58.029701	12174530.0
70.029701	1483120.0
72.009003	395737.6875
72.045403	6155374.0
74.024597	34348360.0
76.022903	204090.796875
76.256203	234217.203125
76.976799	202968.796875
84.045303	267071.5
91.965897	251351.09375
98.024498	9273570.0
99.7649	214028.09375
116.035301	13557670.0
116.050499	16362890.0
130.066299	2252808.0
142.066193	4449840.0
156.081696	317744.3125
157.078598	351452.6875
159.093002	1841728.0
173.503403	806964.5
183.091705	538219.8125
186.056595	541806.125
201.070999	319784.1875
201.103394	3851699.0
202.876907	305579.3125
203.082596	29040630.0
204.088806	231345.09375
245.093002	20161040.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116370
PEPMASS=245.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-N-Acetyltryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116370
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116370
SCANS=1616
54.7985	197971.796875
58.029701	10343140.0
68.395203	243317.296875
70.029602	797832.6875
72.008797	429878.6875
72.045303	4940841.0
74.024597	30103000.0
98.024498	7566302.0
101.832199	224385.796875
116.035202	11693580.0
116.050499	14352720.0
129.057907	272115.40625
130.066406	2154930.0
130.096207	214119.40625
142.066193	2993426.0
156.081406	259063.0
159.092896	1699320.0
183.092697	654809.875
186.055893	252375.296875
201.103394	2736023.0
201.287094	957616.1875
202.874603	1021994.0
204.085297	296392.5
245.092896	17018590.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116372
PEPMASS=245.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-N-Acetyltryptophan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116372
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116372
SCANS=1617
64.684402	135968.90625
64.851402	126273.101562
69.429901	144296.59375
72.045097	1079996.0
72.621101	154795.796875
74.024399	7025783.0
75.406197	127279.0
88.862602	125068.796875
98.0243	1599398.0
98.985298	124574.0
116.035004	9251688.0
116.050301	1550204.0
130.065506	188759.0
142.066895	295511.5
159.093201	179764.40625
183.092407	328410.09375
186.056198	505007.40625
201.071304	260866.296875
201.103607	5314198.0
201.289093	520794.0
202.873993	513595.3125
203.082397	134301600.0
203.8815	246271.203125
204.085907	1350490.0
245.091797	173173.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116374
PEPMASS=245.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-N-Acetyltryptophan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116374
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116374
SCANS=1618
66.940399	171072.40625
67.261101	162174.0
67.668198	154946.296875
69.756302	176714.09375
72.045097	1348885.0
74.024498	8078255.0
79.489403	174035.796875
98.0243	1883444.0
116.035004	9663846.0
116.050301	1830993.0
142.066406	277265.6875
159.093201	192302.40625
183.090698	266639.1875
186.056107	634061.625
201.070099	479964.59375
201.103607	5315661.0
201.287399	634768.125
202.8741	611143.0
204.085602	1509454.0
219.611404	186315.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116376
PEPMASS=245.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-N-Acetyltryptophan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116376
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116376
SCANS=1619
72.045097	1333277.0
74.024399	8455401.0
91.179199	182031.09375
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116.035004	11412740.0
116.0504	2353100.0
142.066498	347625.59375
169.366302	235660.296875
173.505402	485624.90625
183.092102	245629.796875
186.055695	558630.3125
201.070602	386372.0
201.103607	6450944.0
201.285004	807060.125
202.876694	749033.875
203.884598	245457.40625
204.085403	1422877.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116379
PEPMASS=245.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-N-Acetyltryptophan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116379
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116379
SCANS=1620
72.045097	1021325.0
74.024399	7015144.0
98.0243	1398107.0
116.035004	9819393.0
116.050301	2086846.0
127.527702	243915.0
156.440308	254992.703125
159.093201	245053.796875
161.420807	246504.0
173.504898	358596.59375
186.056702	474995.8125
201.071503	476929.09375
201.103607	5569453.0
201.288406	1443553.0
202.873901	1357441.0
203.883102	422912.1875
204.085907	1522660.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116381
PEPMASS=245.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-N-Acetyltryptophan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O
INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116381
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116381
SCANS=1621
72.045097	895891.8125
73.732903	174585.703125
74.024399	5388488.0
98.0242	1458066.0
116.035004	7175676.0
116.0504	1457906.0
142.065796	275101.8125
183.093903	230966.296875
186.056198	361965.90625
201.071304	297779.1875
201.1035	4289400.0
201.288498	977089.625
202.873993	894163.375
204.085907	894283.875
245.091705	390300.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116383
PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Epicatechin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116383
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116383
SCANS=1622
55.0187	43348.710938
57.034199	693847.6875
57.0378	147723.40625
59.787998	38786.210938
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186.069397	43114.128906
187.039703	726233.125
188.047302	605800.125
199.076096	124806.796875
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203.070908	2016671.0
204.041199	52060.289062
205.050201	1325159.0
212.049393	72794.179688
217.048096	46500.539062
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221.081497	726942.375
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229.051102	48164.289062
230.059204	92449.320312
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245.081406	3006010.0
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271.062805	98748.507812
289.071594	5791655.0
289.128387	152071.09375
290.077911	40545.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116385
PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Epicatechin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116385
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116385
SCANS=1623
52.878601	134917.59375
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271.061707	210939.90625
289.071991	9272063.0
289.110107	324865.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116388
PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Epicatechin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116388
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116388
SCANS=1624
57.034302	915517.0
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247.061707	215465.296875
265.207397	103437.5
271.063507	176107.203125
289.071899	8206851.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116390
PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Epicatechin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116390
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116390
SCANS=1625
53.3531	104510.796875
57.034302	757298.625
57.0378	165824.296875
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289.071899	6595240.0
289.109711	237788.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116392
PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Epicatechin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116392
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116392
SCANS=1626
57.034302	708418.375
69.034599	252208.296875
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73.030502	91831.117188
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81.034203	649465.6875
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245.081696	3343554.0
247.062195	128431.898438
289.071991	5778073.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116394
PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Epicatechin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116394
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116394
SCANS=1627
97.029503	166109.203125
109.029297	762210.875
121.029602	184385.40625
123.045799	278348.0
125.0242	2321922.0
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137.024307	1807667.0
139.0401	241220.203125
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187.039993	630658.375
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246.086594	225430.0
247.061401	2120308.0
271.061493	1444698.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116397
PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Epicatechin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116397
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116397
SCANS=1628
78.584503	98816.1875
89.865997	126036.296875
109.029198	350373.0
123.045898	191580.59375
125.0242	944745.875
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137.024307	918464.5
139.039398	98277.226562
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187.039902	347467.1875
188.048096	291685.0
202.101395	645.73999
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245.126297	497344.5
247.061401	1003727.0
271.061401	634509.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116399
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Epicatechin - 30.0 eV [M-H]-
PI=PI
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INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006116399
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116399
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282.739014	61776.570312
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Epicatechin - 40.0 eV [M-H]-
PI=PI
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INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006116401
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116401
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290.07431	443783.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116403
PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Epicatechin - 40.0 eV [M-H]-
PI=PI
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INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116403
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116403
SCANS=1631
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006116405
PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Epicatechin - 40.0 eV [M-H]-
PI=PI
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INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116405
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116405
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END IONS

BEGIN IONS
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PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Epicatechin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006116407
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116407
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00006116409
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116409
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006116411
PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Epicatechin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
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INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116411
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116411
SCANS=1635
97.029099	212620.296875
101.945999	121463.296875
109.029503	1024473.0
121.029404	156283.0
123.044998	375544.6875
125.024399	2299257.0
135.044998	380448.40625
137.024399	1795884.0
139.039795	202449.703125
151.039993	858829.625
159.0448	362091.90625
161.025696	135919.296875
161.060806	818845.1875
162.032303	233971.203125
164.011703	416917.90625
165.019501	1812646.0
167.035004	1128804.0
173.5047	396020.09375
175.039993	244241.796875
175.074707	137654.5
179.034897	6161885.0
187.039902	496212.59375
188.047699	431228.1875
201.071594	273970.3125
202.8694	168730.40625
203.071304	3407216.0
205.050507	15528450.0
206.054001	290598.09375
217.086899	427694.0
227.071594	749708.6875
228.974396	464143.6875
231.029694	2285332.0
245.081894	40562220.0
246.085007	1209873.0
247.061005	2383596.0
271.061493	1575349.0
271.859192	136706.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116413
PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Epicatechin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116413
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116413
SCANS=1636
80.034302	100806.703125
97.029099	271793.90625
109.029503	1016609.0
123.044998	470988.0
125.024399	2695170.0
126.374298	119047.398438
129.466995	127921.601562
135.044907	377714.40625
137.024399	2210946.0
139.039795	212513.796875
149.024506	204781.703125
151.039902	903320.0
159.044998	387684.90625
161.024902	132123.0
161.061096	1097933.0
163.039597	145631.09375
164.011795	414760.0
165.019302	2021219.0
167.034897	1193658.0
175.039993	369123.3125
179.034897	6563242.0
187.039902	603063.8125
188.048203	450109.09375
201.072601	165544.0
201.290207	408513.90625
202.871307	420246.3125
203.071198	3942392.0
205.050507	17516000.0
206.053604	367067.59375
217.087601	290099.8125
227.070999	773951.375
228.974503	698111.125
229.975494	204178.0
231.0298	2414247.0
232.033096	133525.296875
245.081802	43682088.0
246.085098	1548535.0
247.061096	2153249.0
271.061188	1507677.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116415
PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Epicatechin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116415
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116415
SCANS=1637
97.029503	188515.796875
109.029701	691769.625
123.044998	321305.5
125.024498	1991219.0
133.474594	147929.0
133.812698	126413.203125
135.045105	363681.90625
137.024506	1804641.0
139.039902	345679.90625
151.040207	766154.625
159.045303	258479.296875
161.060898	778456.8125
164.011795	231926.90625
165.019394	1638751.0
167.035004	853200.625
171.630493	115432.796875
175.040405	299733.6875
179.035004	6147251.0
180.040298	165695.59375
187.039795	589662.375
188.047699	441945.3125
201.071304	249157.40625
201.091904	160619.203125
201.2892	412195.59375
202.871796	433522.0
203.071198	2978686.0
205.050507	13816740.0
206.054794	318755.90625
208.674606	186882.796875
217.087708	282578.1875
227.071198	601277.8125
228.974304	734689.875
231.029694	2160864.0
245.081696	35452700.0
246.084702	1109127.0
247.061005	1780496.0
271.061188	1347257.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116417
PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Epicatechin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116417
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116417
SCANS=1638
75.044899	102678.898438
97.029297	192453.703125
109.029701	862491.875
121.029602	154473.59375
123.044899	322911.6875
125.024498	1982944.0
135.045303	294775.3125
137.024597	1966404.0
139.040405	224984.796875
151.0401	775989.6875
159.044998	290011.40625
161.060898	850218.3125
162.032104	171691.703125
164.011902	331427.5
165.019302	1606170.0
167.035004	805744.1875
175.039795	281712.6875
179.034897	5856387.0
180.040695	209925.0
187.039703	501595.59375
188.048203	571270.125
201.070694	259068.796875
201.2883	648951.375
202.874298	659260.125
203.071198	3147623.0
204.074295	122732.398438
205.050598	14103030.0
206.054092	590051.375
217.086105	230963.703125
227.071198	570808.625
228.973907	599808.8125
230.060593	146216.5
231.029694	2182911.0
245.081802	36304968.0
246.085007	1487339.0
247.060898	1873452.0
271.061188	1342126.0
289.072113	155606.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116420
PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Epicatechin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116420
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116420
SCANS=1639
97.029099	137362.59375
109.029701	849697.375
117.350899	135089.796875
123.044899	310022.59375
125.024498	2175100.0
135.044998	375160.8125
137.024399	1986889.0
139.040298	346295.3125
149.024399	180641.40625
151.0401	961464.125
159.045502	254234.203125
161.025208	110025.101562
161.061096	833939.125
162.032196	173235.90625
164.011505	402040.5
165.019394	1958669.0
167.035004	886345.8125
175.040497	340796.0
175.075699	130645.601562
178.537292	107089.703125
179.034897	6252803.0
180.040298	136639.90625
187.039902	556098.8125
188.047897	415476.40625
201.071198	153834.796875
201.289993	419877.09375
202.871597	323423.8125
203.071198	3335539.0
204.075897	131592.5
205.050598	15254640.0
206.054001	453900.8125
217.087204	239786.703125
220.0625	110247.203125
222.294006	114630.796875
227.070694	689741.8125
227.973907	120266.796875
228.974197	639592.375
231.029694	2531907.0
245.081802	39854740.0
246.0849	1427587.0
247.061096	1891520.0
271.061401	1408846.0
274.036591	106696.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116422
PEPMASS=649.783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116422
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116422
SCANS=1640
58.452999	105366.601562
65.488403	89575.757812
70.450798	101743.601562
72.008797	1365687.0
72.013702	190651.09375
89.189301	113828.5
116.691803	95861.796875
126.9048	53903100.0
126.916496	4291619.0
126.921501	1905580.0
146.502197	101205.101562
151.182098	98475.859375
202.100998	250.380005
514.75647	115376.203125
533.065491	108755.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116424
PEPMASS=649.783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116424
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116424
SCANS=1641
52.4897	87594.117188
57.722198	99549.15625
67.364799	98733.78125
68.195198	96490.75
72.008797	1278605.0
72.013702	180049.796875
105.457802	107294.601562
126.9048	46671128.0
126.916496	3644097.0
126.921501	1706682.0
173.496597	602009.625
214.662506	99294.023438
218.2061	100780.203125
296.406494	98942.34375
378.195587	102715.101562
585.187378	102117.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116426
PEPMASS=649.783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116426
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116426
SCANS=1642
54.662998	113844.0
58.2612	84419.523438
72.008797	1370978.0
72.013702	246562.5
126.9048	48742192.0
126.916496	4057719.0
126.9216	1685733.0
127.231903	103487.898438
239.774704	102410.703125
322.755707	99007.257812
410.107391	112326.296875
448.863007	117683.796875
547.040222	111617.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116428
PEPMASS=649.783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116428
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116428
SCANS=1643
51.880001	69509.820312
52.3745	70580.1875
66.815697	85375.65625
72.008797	1250994.0
72.013802	208069.703125
122.361397	85875.148438
126.9048	49006328.0
126.916397	4254549.0
126.9217	1726001.0
126.997803	79020.570312
173.521606	310026.40625
181.276093	91242.210938
202.101593	301.359985
361.120392	88603.773438
372.6203	80010.71875
380.982513	76391.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116430
PEPMASS=649.783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116430
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116430
SCANS=1644
52.6642	93100.75
58.1898	102039.101562
59.651001	130737.203125
59.934299	94754.007812
67.152603	126577.601562
72.008904	1289174.0
72.013802	220809.796875
126.9049	52115888.0
126.916496	4350352.0
126.9217	1825717.0
142.988495	104293.5
150.576797	109850.796875
465.771606	126847.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116433
PEPMASS=649.783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116433
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116433
SCANS=1645
58.452999	105366.601562
65.488403	89575.757812
70.450798	101743.601562
72.008797	1365687.0
72.013702	190651.09375
89.189301	113828.5
116.691803	95861.796875
126.9048	53903100.0
126.916496	4291619.0
126.921501	1905580.0
146.502197	101205.101562
151.182098	98475.859375
202.100998	250.380005
514.75647	115376.203125
533.065491	108755.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116435
PEPMASS=649.783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116435
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116435
SCANS=1646
52.4897	87594.117188
57.722198	99549.15625
67.364799	98733.78125
68.195198	96490.75
72.008797	1278605.0
72.013702	180049.796875
105.457802	107294.601562
126.9048	46671128.0
126.916496	3644097.0
126.921501	1706682.0
173.496597	602009.625
214.662506	99294.023438
218.2061	100780.203125
296.406494	98942.34375
378.195587	102715.101562
585.187378	102117.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116436
PEPMASS=649.783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116436
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116436
SCANS=1647
54.662998	113844.0
58.2612	84419.523438
72.008797	1370978.0
72.013702	246562.5
126.9048	48742192.0
126.916496	4057719.0
126.9216	1685733.0
127.231903	103487.898438
239.774704	102410.703125
322.755707	99007.257812
410.107391	112326.296875
448.863007	117683.796875
547.040222	111617.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116439
PEPMASS=649.783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116439
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116439
SCANS=1648
51.880001	69509.820312
52.3745	70580.1875
66.815697	85375.65625
72.008797	1250994.0
72.013802	208069.703125
122.361397	85875.148438
126.9048	49006328.0
126.916397	4254549.0
126.9217	1726001.0
126.997803	79020.570312
173.521606	310026.40625
181.276093	91242.210938
202.101593	301.359985
361.120392	88603.773438
372.6203	80010.71875
380.982513	76391.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116441
PEPMASS=649.783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116441
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116441
SCANS=1649
52.6642	93100.75
58.1898	102039.101562
59.651001	130737.203125
59.934299	94754.007812
67.152603	126577.601562
72.008904	1289174.0
72.013802	220809.796875
126.9049	52115888.0
126.916496	4350352.0
126.9217	1825717.0
142.988495	104293.5
150.576797	109850.796875
465.771606	126847.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116444
PEPMASS=649.782
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116444
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116444
SCANS=1650
55.763401	34471.378906
72.008797	6112152.0
86.339203	42037.738281
126.511497	289967.5
126.9048	139262592.0
127.299896	299262.40625
201.071198	52979.710938
201.289398	106330.296875
202.871796	93588.78125
222.0569	44676.910156
253.809097	147790.796875
304.232605	40768.28125
318.61969	45869.570312
334.960388	48773.179688
349.970093	110359.0
350.977386	153932.203125
398.839508	86443.25
419.424103	59051.03125
448.855591	1183206.0
477.879608	97456.632812
478.890594	186331.5
505.854095	387978.40625
521.870483	50597.089844
522.880981	371882.8125
548.35553	41812.621094
576.767517	105131.5
632.76001	803606.1875
649.785889	833560.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116447
PEPMASS=649.782
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116447
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116447
SCANS=1651
52.558498	45233.058594
60.481998	37928.269531
70.667999	39737.21875
72.009003	6050886.0
73.039001	36005.699219
126.511299	358969.8125
126.904999	150401904.0
127.300598	338496.1875
173.4823	129440.898438
201.070099	65790.820312
201.288193	94153.210938
202.873703	115942.398438
222.055695	60970.859375
253.809494	204699.59375
349.964813	66075.46875
350.977386	206292.203125
398.841003	95778.046875
419.476807	53526.011719
448.786713	90028.617188
448.854004	1617833.0
449.859894	87781.59375
461.861511	76199.882812
477.883514	104017.898438
478.886688	217038.796875
505.850891	535743.3125
521.867981	87526.90625
522.878296	354758.0
576.762329	78251.921875
632.7547	1275293.0
649.780823	1215239.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116449
PEPMASS=649.782
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116449
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116449
SCANS=1652
63.413898	39251.648438
68.362297	51508.359375
72.008698	5215290.0
74.482002	39972.339844
99.5298	49672.601562
126.512299	172150.90625
126.9048	130775296.0
127.299004	170953.796875
173.504898	144145.90625
201.290405	80701.523438
202.871201	82443.84375
222.055801	52668.960938
253.807693	90040.882812
263.518005	47739.320312
349.969208	102717.703125
350.977692	148509.59375
398.838501	90303.15625
419.506012	64630.039062
448.855804	1168595.0
449.860901	78548.59375
461.865509	71198.09375
477.883698	60523.488281
478.890808	166019.40625
505.854187	362771.1875
522.88031	299082.8125
576.77002	104263.0
632.759094	1116496.0
632.861877	47894.121094
649.786011	892887.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116451
PEPMASS=649.782
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116451
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116451
SCANS=1653
72.008698	4867427.0
126.511803	331231.6875
126.9048	115602400.0
127.299797	321222.5
180.300003	49154.25
201.069595	55411.03125
201.289307	145011.40625
202.872299	140847.09375
253.810394	136024.5
283.877686	42076.230469
349.969208	64463.609375
350.977692	140023.90625
398.840912	83420.476562
448.85611	1010375.0
461.8591	48493.0
477.883789	137593.0
478.890808	144148.203125
505.853485	380555.09375
522.880371	264833.90625
576.768372	92292.226562
632.758972	904894.1875
649.786072	999194.375
649.896912	75285.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116454
PEPMASS=649.782
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116454
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116454
SCANS=1654
54.343601	36151.320312
58.811001	36995.238281
65.1717	31160.429688
65.666496	36589.300781
72.008904	3676499.0
82.1082	33207.121094
86.188698	31317.210938
126.511497	120125.203125
126.904999	93441032.0
127.300301	129071.5
201.069794	57367.199219
201.288406	71381.140625
202.873199	66597.8125
222.061005	38104.800781
253.809006	106147.898438
334.958893	67757.773438
349.967712	58955.730469
350.97879	86023.609375
378.947815	39217.058594
398.838593	83823.632812
419.588287	54425.671875
448.854492	888011.1875
477.8797	67803.039062
478.887512	171486.59375
505.850189	280854.3125
522.877991	215315.203125
576.769287	93855.976562
632.757019	856278.5
649.78241	837427.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116455
PEPMASS=649.783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116455
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116455
SCANS=1655
173.497192	450176.0
202.101196	495.059998
207.840805	65584.40625
288.449005	78855.0625
290.971893	76007.289062
349.9729	104175.101562
350.97641	514924.3125
351.981293	91326.382812
448.854706	1047439.0
449.860199	104219.0
477.881592	3479771.0
478.888885	1542459.0
505.852905	778378.3125
521.871399	276077.1875
522.879517	9135164.0
523.884216	375014.3125
576.767517	2312269.0
601.693909	80070.429688
631.77417	236482.5
632.757629	42923840.0
633.76062	2495661.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116457
PEPMASS=649.783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116457
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116457
SCANS=1656
173.485703	91845.398438
173.496201	277202.40625
181.329895	75607.390625
202.101303	428.730011
213.683395	78880.90625
349.970215	131918.40625
350.977692	534761.125
351.985504	103231.398438
448.854095	1031881.0
449.857513	107731.398438
462.874207	89782.773438
477.8815	3584192.0
478.889191	1651459.0
505.853699	600473.1875
521.874878	244214.203125
522.879578	8652909.0
523.884583	279295.8125
576.767273	2258661.0
631.783813	146548.59375
632.75769	41828140.0
633.76062	2277511.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116459
PEPMASS=649.783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116459
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116459
SCANS=1657
173.481903	92832.023438
184.052002	76998.03125
189.139297	83864.28125
198.682007	71601.90625
202.101303	466.700012
217.871597	92462.84375
244.848007	74272.140625
253.810806	182736.296875
254.821106	85763.578125
349.969208	131467.5
350.976898	583810.0
351.983398	95303.5625
448.854889	1147759.0
477.8815	3601078.0
478.889404	1721045.0
479.891907	119497.0
505.853088	753084.6875
521.872925	365554.59375
522.879578	9616112.0
523.882874	487902.5
576.767212	2065036.0
631.776917	197059.5
632.757629	44109220.0
633.760925	2608600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116462
PEPMASS=649.783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116462
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116462
SCANS=1658
173.494705	296175.3125
191.064804	84979.609375
202.101395	441.959991
309.070007	108881.296875
312.790405	92207.25
349.970612	181797.0
350.976501	553129.625
448.854797	942907.6875
449.863312	146878.5
477.881409	3230615.0
478.889008	1695630.0
479.894012	141477.40625
505.853912	515670.59375
521.870911	361190.8125
522.879517	8485475.0
523.884583	365967.09375
576.767578	1965685.0
631.768616	130098.601562
632.757629	41112560.0
633.760376	2401384.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116464
PEPMASS=649.783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116464
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116464
SCANS=1659
173.519897	474091.8125
187.200699	69436.601562
202.101105	374.630005
225.6548	71267.226562
254.817993	95443.242188
350.97641	395394.5
448.854401	713499.625
477.881287	2616041.0
478.889099	1247138.0
505.852509	541368.3125
521.875427	187489.90625
522.879517	6483618.0
523.882324	280805.5
576.767273	1598232.0
577.778625	85318.09375
631.767029	133405.90625
632.757507	31244280.0
633.760925	1735383.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116466
PEPMASS=649.783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116466
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116466
SCANS=1660
173.505295	69845.0
192.693893	17450.400391
201.071594	42805.050781
201.291397	22204.289062
222.056198	20405.949219
253.809692	164684.203125
254.817398	152512.90625
265.456207	22096.660156
275.818787	21998.669922
349.926392	31203.599609
349.969513	346250.09375
350.977295	1017505.0
351.985107	106375.796875
369.861115	25102.630859
375.952301	22156.490234
385.857086	35217.191406
398.840607	54775.800781
448.856415	185653.59375
462.305511	20598.380859
477.882385	72372.648438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116468
PEPMASS=649.782
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116468
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116468
SCANS=1661
173.504593	129964.5
198.067795	33370.71875
201.287506	129551.296875
202.874207	146367.0
253.809494	198923.5
254.8172	171231.5
278.714111	36144.851562
296.839905	68556.882812
337.944611	66778.90625
349.96991	338815.59375
350.977203	1008407.0
351.9841	100720.898438
369.857208	51747.730469
375.943115	46777.128906
385.858002	62845.871094
398.841888	89465.273438
424.467896	39729.179688
448.85611	3046417.0
449.862213	130507.898438
460.855804	41777.511719
462.871887	174812.703125
477.882507	7385103.0
478.890198	5482645.0
479.894501	101596.601562
504.848206	68392.132812
505.85379	2284365.0
506.856415	56233.140625
521.87262	814769.625
522.880615	19123300.0
523.883911	211347.296875
526.202026	73759.179688
576.769226	5557648.0
577.770996	69500.703125
604.094971	46228.878906
604.758606	45862.160156
628.386719	282956.90625
631.776306	404792.8125
632.759399	101899200.0
633.76178	1289726.0
637.177429	267699.0
650.789307	1131709.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116470
PEPMASS=649.782
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116470
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116470
SCANS=1662
173.482803	66789.882812
201.287994	102583.398438
202.874496	99509.890625
253.810104	138130.90625
254.817993	176382.90625
296.846405	67570.296875
349.969513	336910.40625
350.977295	967770.3125
351.982788	93181.4375
375.951508	41016.878906
385.858795	43578.25
398.839813	74471.570312
448.855896	2512980.0
449.863495	125895.296875
462.872498	125504.5
477.882385	6582835.0
478.890106	5068516.0
479.892609	76976.296875
503.864014	53623.160156
505.853607	1889833.0
506.850189	60678.789062
521.872314	729552.3125
522.880371	17546280.0
523.882812	220319.296875
576.768982	4828093.0
577.770386	69399.59375
604.776428	49176.960938
628.38678	167223.796875
631.77887	323096.59375
632.759277	90258120.0
633.762024	1628948.0
637.177612	152333.40625
650.786926	195955.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116472
PEPMASS=649.782
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116472
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116472
SCANS=1663
173.506195	56529.929688
180.759705	24383.179688
201.070999	28307.820312
201.288895	43083.011719
202.872299	40756.710938
253.808807	101294.296875
254.817505	89612.921875
296.810211	49799.96875
349.968811	235421.203125
350.97699	699618.8125
351.983185	111940.101562
369.863312	33249.230469
375.944214	34981.808594
385.85321	29125.310547
398.8414	45637.371094
424.403595	28830.699219
448.854706	1884433.0
449.859589	98031.359375
462.870209	96932.90625
477.88089	4621031.0
478.888611	3777725.0
479.891296	62179.910156
504.846191	38040.699219
505.85199	1395447.0
506.853394	45895.769531
521.871399	524933.8125
522.878723	12828210.0
523.882324	148502.796875
576.766907	3541344.0
577.770508	50218.390625
628.388611	98936.679688
631.771973	251683.40625
632.75647	67103632.0
633.758972	1146682.0
637.165405	108923.296875
649.778381	29598.050781
650.784607	156163.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116475
PEPMASS=649.782
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=liothyronine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I)I)O
INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
INCHIAUX=AUYYCJSJGJYCDS-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116475
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116475
SCANS=1664
173.504898	79002.648438
201.072098	27156.429688
201.2901	55172.390625
202.873001	42368.570312
253.809204	64686.710938
254.817505	86571.546875
260.387512	24145.369141
296.872101	40495.328125
337.943512	25118.929688
349.969208	228509.703125
350.977295	532327.6875
351.982788	86285.132812
385.856415	27878.419922
448.855896	1525734.0
449.862701	75486.859375
461.861908	33669.949219
462.872589	109179.5
477.882507	3651820.0
478.890198	3026069.0
479.894989	43303.710938
489.143097	26357.429688
505.853912	1055721.0
506.855499	52043.101562
521.872681	505018.09375
522.880615	10232680.0
523.882874	170370.90625
576.769104	2917583.0
577.769226	44021.628906
604.76239	26712.949219
628.399109	82327.15625
631.776001	219308.796875
632.759399	54471260.0
633.762024	1046461.0
637.164185	82892.65625
649.779785	24791.189453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116477
PEPMASS=294.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Diclofenac - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116477
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116477
SCANS=1665
56.562099	262938.8125
112.151802	273233.0
123.334801	257734.0
126.466202	295225.40625
170.900406	318282.5
173.518997	1012519.0
178.066101	3716861.0
196.076996	901686.8125
202.101395	269.140015
214.042892	6924468.0
250.019608	84759272.0
250.051895	2718628.0
250.065796	2274263.0
251.021606	411472.09375
294.012207	363656.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116480
PEPMASS=294.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Diclofenac - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116480
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116480
SCANS=1666
52.339401	333097.09375
67.244904	326649.59375
90.654099	343918.0
168.845596	343011.6875
173.498398	1322224.0
178.066193	4208039.0
196.077393	863289.875
202.101898	260.730011
214.042892	8420078.0
250.019501	89802896.0
250.051804	3109916.0
250.065903	2449251.0
251.024307	603920.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116482
PEPMASS=294.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Diclofenac - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116482
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116482
SCANS=1667
54.318501	375029.09375
57.985199	356297.0
107.146896	400331.3125
108.034897	381695.40625
148.716293	466204.09375
168.0065	421373.8125
178.066101	3968429.0
196.077896	588574.3125
202.101501	290.23999
214.042892	8092695.0
250.019501	87298768.0
250.051804	2831026.0
250.065506	2338532.0
251.023407	893900.3125
294.011108	475169.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116485
PEPMASS=294.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Diclofenac - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116485
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116485
SCANS=1668
53.4426	329098.59375
56.565399	324769.09375
96.665298	376990.6875
125.645699	352006.3125
156.163498	363194.6875
173.497299	1093655.0
178.065994	4022890.0
196.076797	919294.375
214.042801	7002740.0
250.019501	79813272.0
250.051895	2544989.0
250.065506	2120228.0
269.451813	355937.5
285.860809	385817.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116487
PEPMASS=294.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Diclofenac - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116487
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116487
SCANS=1669
54.670502	325927.1875
60.088001	284450.40625
75.975998	315539.6875
107.657204	313138.90625
178.051605	278152.3125
178.066193	2599310.0
196.076401	436801.8125
202.102005	269.529999
214.042999	4789369.0
250.019501	65084260.0
250.066193	2005103.0
251.0242	458861.5
284.152191	298331.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116488
PEPMASS=294.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Diclofenac - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116488
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116488
SCANS=1670
57.122799	230626.796875
57.601299	236417.90625
68.136101	260503.203125
73.683502	236982.203125
112.515701	260810.90625
139.012405	326706.5
177.058701	358140.40625
178.065994	5031135.0
196.076797	1218604.0
199.162796	281945.1875
202.874405	279047.09375
207.511505	284999.6875
214.023102	203403.59375
214.042892	11874040.0
250.019394	159793504.0
251.023102	2460689.0
274.232086	244724.90625
294.008606	628431.8125
294.786407	240517.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116489
PEPMASS=294.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Diclofenac - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116489
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116489
SCANS=1671
77.9776	385103.3125
85.424301	316847.3125
90.380096	312406.40625
92.792297	290372.1875
97.189903	311847.0
104.426804	324637.8125
146.672394	306748.59375
173.485199	601748.3125
178.065994	6767019.0
196.076797	1290559.0
214.042892	12855750.0
247.632507	313404.8125
250.019302	160490496.0
251.022705	2403124.0
251.110794	336540.90625
294.01001	655884.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116490
PEPMASS=294.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Diclofenac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116490
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116490
SCANS=1672
99.523903	140079.296875
135.532898	155048.203125
202.101105	443.829987
249.012299	149000.703125
250.019394	302884704.0
250.051804	9949767.0
250.065704	8099636.0
251.022797	2597117.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116492
PEPMASS=294.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Diclofenac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116492
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116492
SCANS=1673
173.519196	769426.1875
202.101105	461.429993
250.019394	383400512.0
250.051895	12462550.0
250.065994	10743860.0
251.023102	2286261.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116495
PEPMASS=294.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Diclofenac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116495
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116495
SCANS=1674
92.185402	397349.8125
109.8069	413400.90625
188.623505	473385.59375
200.264099	466271.8125
200.531204	415234.40625
202.101395	519.700012
250.019394	358230784.0
250.052002	11592000.0
250.065796	9410237.0
251.022797	2509978.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116498
PEPMASS=294.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Diclofenac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116498
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116498
SCANS=1675
91.6185	342966.1875
103.678703	432591.1875
109.179298	325021.3125
202.101196	480.980011
250.019501	214901904.0
250.052002	6762830.0
250.065796	5620203.0
251.022903	1703661.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116500
PEPMASS=294.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Diclofenac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116500
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116500
SCANS=1676
144.954193	211520.40625
173.518997	571165.3125
202.101303	546.51001
209.490707	219060.5
246.404495	215261.296875
250.019501	69664280.0
250.065903	1902711.0
251.024506	496512.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116502
PEPMASS=294.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Diclofenac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116502
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116502
SCANS=1677
89.2537	192809.09375
135.307495	206818.796875
158.938202	208347.203125
173.502899	381811.1875
201.070206	220080.296875
201.291306	347746.8125
202.870605	301998.1875
248.935593	600271.875
250.019302	318694496.0
251.022598	4693506.0
251.111099	524552.625
268.192108	199563.796875
276.821106	403592.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116504
PEPMASS=294.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Diclofenac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116504
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116504
SCANS=1678
82.080299	216740.90625
83.739502	209493.40625
108.000198	219519.296875
143.934494	199882.703125
201.289307	608753.0
202.872101	519926.09375
248.932205	889843.8125
249.010803	228460.0
249.375	282949.3125
250.019302	393356800.0
251.022598	6524882.0
251.113495	1116925.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116506
PEPMASS=294.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Diclofenac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
INCHI=InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
INCHIAUX=DCOPUUMXTXDBNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116506
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116506
SCANS=1679
97.612701	369110.1875
185.179596	375526.5
201.071793	483681.0
202.872894	608938.6875
250.019302	436371104.0
251.022507	6275245.0
271.427612	446785.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116509
PEPMASS=355.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pioglitazone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116509
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116509
SCANS=1680
59.685699	5811.5
66.897499	6570.859863
68.995796	5765.529785
71.967499	9204.929688
93.9823	5157.220215
96.508698	6829.709961
101.630997	5593.350098
112.985802	9724.25
117.034401	17803.150391
118.042702	12986.0
119.050102	30301.580078
149.006699	19559.580078
150.014297	166335.59375
150.029007	13829.330078
166.751007	5444.560059
178.009293	31117.400391
190.993698	12354.509766
193.021896	9754.69043
202.101395	241.729996
211.000702	8130.25
284.112091	11238.469727
312.106995	64901.730469
355.112488	952571.8125
355.16449	31658.550781
356.116699	23931.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116511
PEPMASS=355.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pioglitazone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116511
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116511
SCANS=1681
66.565201	10065.540039
109.070999	13311.959961
112.985901	17088.599609
114.973701	12259.839844
117.034897	16243.150391
118.042503	17686.599609
119.0504	32697.810547
122.877403	9475.790039
149.007797	12971.120117
150.014206	247172.09375
151.022507	12770.69043
155.730392	10864.389648
161.578293	11655.80957
178.009094	46611.429688
194.201202	11365.450195
207.791595	11338.019531
230.490005	11997.879883
312.106689	80223.203125
355.11261	1017268.0
356.117401	24164.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116514
PEPMASS=355.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pioglitazone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116514
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116514
SCANS=1682
67.755898	15448.219727
74.257103	15964.269531
84.996002	14716.070312
119.0504	38251.980469
123.1707	16222.910156
149.007401	23810.699219
150.014404	223226.90625
151.021301	19035.060547
173.518402	67100.046875
178.009003	30344.509766
190.991302	16240.040039
191.103897	17086.630859
312.106598	83524.976562
355.112701	1125162.0
355.16449	39054.648438
356.119202	21214.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116516
PEPMASS=355.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pioglitazone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116516
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116516
SCANS=1683
78.817497	14385.019531
80.731201	14416.799805
93.594299	14268.330078
117.034103	14800.410156
119.050697	16012.929688
149.354507	16115.950195
150.014206	145437.09375
178.009598	21049.730469
180.910202	13178.379883
190.992493	19029.480469
312.106506	43209.96875
346.801392	17865.740234
355.112396	733240.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116518
PEPMASS=355.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pioglitazone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116518
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116518
SCANS=1684
67.662003	7152.100098
126.930702	8790.700195
136.562897	8253.650391
150.014404	86235.03125
178.009903	17144.449219
190.993103	10830.919922
202.101395	223.279999
210.999603	9178.759766
280.46051	8874.679688
312.106903	38084.851562
355.112488	457309.0
356.118011	11628.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116520
PEPMASS=355.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pioglitazone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116520
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116520
SCANS=1685
92.017899	8185.910156
102.895401	7547.77002
173.4991	50962.128906
202.101196	600.549988
231.240997	12294.0
246.798798	15512.150391
267.443787	15445.330078
284.11261	23165.359375
312.106812	513641.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116523
PEPMASS=355.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pioglitazone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116523
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116523
SCANS=1686
50.350201	400777.5
64.140503	355100.3125
64.198898	375299.8125
110.512398	451604.6875
117.0345	736816.3125
118.042297	873757.3125
119.050003	1406340.0
123.772301	407529.1875
142.093002	455347.1875
145.746201	442532.09375
149.007401	878045.5
150.014404	8833937.0
178.008896	1541731.0
201.290207	553345.3125
202.872803	541039.1875
244.792999	483127.09375
284.110596	1127746.0
312.106415	9142847.0
355.11261	98251848.0
356.115509	2560317.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116525
PEPMASS=355.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pioglitazone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116525
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116525
SCANS=1687
51.572399	544773.8125
51.917198	496649.3125
55.203701	455497.09375
67.000999	485028.59375
118.042297	726141.375
119.0504	1017903.0
129.648499	661310.875
134.908203	470403.0
145.091095	492901.5
149.006897	704172.875
150.014404	7080129.0
153.826004	572479.8125
169.278198	473103.8125
178.009506	1194430.0
199.439499	529253.375
207.098007	540933.625
257.288513	605255.8125
284.110809	1276385.0
287.508698	526163.375
312.106506	6226290.0
355.112488	59207968.0
356.115204	1362939.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116527
PEPMASS=355.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pioglitazone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116527
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116527
SCANS=1688
50.500599	408013.09375
53.884102	432292.8125
54.063202	395840.6875
56.028301	406368.8125
57.187698	444936.3125
65.781998	488377.1875
74.995796	427329.1875
78.9459	546134.8125
104.231102	468307.40625
109.906097	424637.5
111.255402	474867.09375
143.078903	508080.09375
150.014099	2294820.0
201.289093	786021.5
202.872192	622166.6875
209.209595	528077.625
312.106812	2015137.0
355.112396	17721580.0
356.117401	804037.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116529
PEPMASS=355.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pioglitazone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116529
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116529
SCANS=1689
61.988201	30956.009766
71.9673	16271.150391
80.998497	8402.830078
86.731598	7660.640137
114.973602	13986.110352
117.034599	30774.179688
118.042297	27876.359375
119.050102	60649.039062
129.256393	7590.97998
145.029495	9547.459961
149.006607	37156.800781
150.014404	449084.0
151.020493	19399.369141
174.972504	9071.839844
176.687393	8276.25
178.009201	88041.5625
190.992203	28046.529297
193.019501	16446.820312
204.988907	9297.080078
210.999207	23342.400391
231.005997	11160.070312
252.0168	30922.279297
284.110992	50345.410156
312.106293	415241.90625
313.1091	19761.369141
341.883209	9163.929688
355.112213	4856742.0
356.115295	270701.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116532
PEPMASS=355.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pioglitazone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1ccc(nc1)CCOc2ccc(cc2)CC3C(=O)NC(=O)S3
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116532
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116532
SCANS=1690
97.610802	193989.59375
100.953499	228632.5
102.629601	245166.703125
110.272797	253544.09375
201.289093	744081.875
202.872406	670685.5
245.906906	440859.1875
284.110504	732635.875
312.107605	8610691.0
312.142609	613760.1875
313.112091	606095.125
313.684601	436802.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116534
PEPMASS=410.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fluvastatin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116534
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116534
SCANS=1691
54.100101	157029.203125
59.013599	8475834.0
59.017399	1837967.0
63.4259	166835.59375
66.580597	141486.296875
75.180603	167423.703125
85.029198	5110850.0
85.035698	682318.3125
87.008499	5331344.0
87.015198	709582.625
112.394897	156192.796875
134.472	162063.296875
136.242996	158883.59375
137.045197	175326.796875
173.520996	844689.8125
202.101196	245.429993
210.072495	22078680.0
210.096497	923551.6875
210.107193	725648.5
211.075806	640539.875
222.072693	498892.1875
224.088394	598101.625
234.073807	301501.6875
236.087997	2232349.0
264.083099	2308185.0
280.114594	412546.6875
306.129913	1098783.0
322.161896	1084097.0
330.170105	199189.40625
332.146698	285321.6875
348.177399	8724527.0
349.182007	475494.1875
410.178009	1531390.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116536
PEPMASS=410.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fluvastatin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116536
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116536
SCANS=1692
56.166698	141197.40625
56.4594	130835.101562
58.5732	130871.601562
59.013599	7373730.0
59.017399	1551516.0
80.610497	136541.296875
83.945503	175635.296875
85.029198	5048141.0
85.035698	703359.8125
87.008499	5163625.0
87.015198	648740.125
96.9991	158145.90625
101.630898	138118.40625
134.082001	149824.796875
173.520493	1033380.0
185.532303	150211.796875
210.072403	22205580.0
210.096497	995095.1875
210.106903	665916.3125
211.076004	612862.375
222.072296	507522.40625
223.081207	351129.1875
224.088699	647484.625
228.560699	142406.09375
234.073303	236887.296875
236.088196	2019412.0
238.105499	193237.59375
263.077911	190226.0
264.083008	2038317.0
280.115295	420520.59375
305.122894	169023.203125
306.130188	1236797.0
322.161011	1201257.0
332.147705	245186.5
348.177307	9602146.0
349.180206	423601.59375
350.15741	209096.0
410.178101	1701783.0
420.668915	160831.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116539
PEPMASS=410.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fluvastatin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116539
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116539
SCANS=1693
57.034401	36736.878906
59.010101	151547.40625
59.013599	3828920.0
59.017399	848426.6875
59.019402	147944.703125
60.0173	19443.380859
67.112503	9817.44043
69.034599	17367.539062
77.830101	8846.349609
80.339401	8164.580078
83.050003	55790.109375
85.022903	87794.992188
85.029198	2614600.0
85.035698	361682.40625
85.038902	91751.546875
86.032898	18251.310547
87.0019	86133.671875
87.008499	2536369.0
87.015198	335522.6875
87.018402	93987.90625
88.012398	12484.519531
91.055496	15968.700195
95.050003	27220.509766
99.044899	38037.011719
109.066101	18795.900391
138.272202	8467.169922
173.499802	20899.050781
210.072495	9349733.0
210.096603	416296.0
210.107101	298975.09375
211.075699	291867.5
218.658905	11181.290039
221.065002	26989.980469
222.072601	255185.0
223.080307	111163.5
224.088104	300826.5
225.091705	8776.009766
234.0728	125094.898438
236.088303	920995.0
236.116806	39185.660156
236.1297	24935.160156
237.091507	28155.800781
238.104004	90122.15625
248.087799	52445.75
249.097794	11654.540039
250.103699	30478.710938
252.119095	54396.359375
256.115204	18640.5
257.121613	10966.929688
260.088013	34210.039062
261.0979	13676.429688
262.103912	39207.230469
263.075409	104845.796875
264.083099	1040677.0
264.117889	64777.371094
265.086914	44618.550781
266.135986	24628.949219
276.083405	44730.691406
276.119812	25380.640625
278.135406	88969.390625
280.114594	166142.5
285.117798	9871.230469
286.12619	23744.720703
286.158112	11024.240234
287.113708	11276.549805
288.120514	22455.669922
289.091797	18393.449219
290.098907	64251.230469
290.1362	57451.121094
304.151611	32836.898438
305.122894	26702.849609
306.13031	585581.0
307.137299	54087.101562
308.14679	21280.919922
322.161804	532065.375
322.206299	20664.300781
323.166992	17110.189453
328.170105	26259.529297
330.166595	70974.84375
332.146088	161944.5
333.149292	13146.120117
348.177399	4051139.0
349.180603	200036.40625
350.156799	53020.539062
374.153503	11348.009766
392.171997	17280.380859
410.178009	530532.6875
411.181	29467.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116541
PEPMASS=410.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fluvastatin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116541
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116541
SCANS=1694
56.448601	187473.5
59.013599	6918796.0
59.0173	1383680.0
59.019299	297263.8125
61.011902	190215.796875
73.527603	179828.90625
85.029198	4449209.0
85.035599	608019.3125
87.0084	4643418.0
87.015198	599494.125
92.801598	191906.5
93.629303	188410.40625
99.963303	218679.90625
106.903702	189976.5
129.176102	178973.09375
143.467896	185759.703125
155.187103	190844.59375
173.519897	1297089.0
210.072403	18576530.0
210.096298	770433.875
210.107193	612994.375
211.075699	670454.625
222.073303	401145.09375
224.089294	305349.40625
236.088303	1275544.0
264.082886	2387134.0
280.11261	240189.40625
290.793091	212290.203125
304.886108	203712.296875
306.129913	1163993.0
322.161591	793029.8125
332.146393	220224.0
348.177185	8199126.0
349.183502	350144.90625
401.225189	200970.203125
403.035309	230713.703125
410.177612	1421573.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116543
PEPMASS=410.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fluvastatin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116543
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116543
SCANS=1695
51.3307	138298.40625
53.766399	160629.203125
54.6437	182539.0
58.020401	164162.703125
59.013599	5945082.0
59.0173	1159127.0
60.710201	142023.296875
76.257301	156660.40625
85.029198	4131169.0
85.035698	490856.59375
87.008499	3843923.0
87.015099	501039.40625
162.637299	171291.796875
163.580597	169803.0
206.965897	168502.296875
210.072403	17416150.0
210.096207	759924.1875
210.106705	600794.5
211.075699	418273.6875
221.376495	219835.796875
222.072906	490814.6875
224.088501	454729.6875
234.073395	293026.3125
236.088104	1947110.0
238.103806	283958.90625
264.082703	1734135.0
280.114807	319205.1875
306.130096	828691.5
322.162201	676888.5
332.147308	395090.3125
346.502411	226977.0
348.177094	7714383.0
348.22699	248414.203125
349.180908	383908.5
410.177887	1356242.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116545
PEPMASS=410.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fluvastatin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116545
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116545
SCANS=1696
109.930496	9838.580078
120.473198	12012.389648
134.600494	9508.070312
210.073898	659229.375
222.076004	24481.210938
224.089706	25820.039062
236.092407	47792.121094
252.1194	119976.898438
264.117188	16256.540039
266.134491	53120.96875
280.115387	67291.390625
290.099609	149619.09375
290.134003	22825.730469
306.130707	174331.09375
307.139313	28414.410156
308.146393	386365.40625
322.162109	7194175.0
323.165405	172506.09375
328.17099	112077.703125
330.167511	216923.796875
332.146698	1594763.0
333.148285	27570.630859
348.177704	57079488.0
349.181305	1472011.0
350.157104	621277.375
366.151703	53735.039062
374.157593	88501.632812
392.16861	577479.8125
392.226807	27795.800781
393.169708	19974.130859
410.179108	773935.875
411.182587	3275994.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116548
PEPMASS=410.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fluvastatin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116548
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116548
SCANS=1697
151.808197	122350.601562
173.495697	471291.40625
202.101196	532.200012
210.075195	696092.1875
236.0914	160948.0
306.132812	231697.5
308.145813	514319.0
322.161713	13187680.0
323.164795	633780.375
330.165894	406681.3125
332.146515	2723906.0
348.17749	112398400.0
349.180603	6010275.0
350.156403	1405957.0
392.166992	1369146.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116550
PEPMASS=410.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fluvastatin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116550
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116550
SCANS=1698
202.101196	196.970001
210.073898	672573.625
222.075607	19438.759766
224.088593	34911.519531
234.076096	16988.919922
236.091293	39099.03125
238.109299	12755.169922
248.088699	15490.230469
252.119598	97348.0625
264.088898	15030.639648
266.135315	36436.738281
280.114105	60325.488281
286.12439	17294.539062
290.099396	138360.09375
306.130096	180996.796875
307.141388	18510.759766
308.145996	361802.40625
322.161713	6357451.0
322.206512	203945.59375
323.164612	175883.796875
328.171387	124398.601562
330.166595	210173.796875
332.146301	1465345.0
332.192688	46355.738281
332.213715	28675.509766
333.147614	33768.609375
346.267487	19093.039062
347.17569	15487.049805
348.177307	50925940.0
349.180511	1466708.0
349.255615	36778.75
350.156494	507250.40625
351.157715	19984.130859
366.151215	49495.609375
374.156799	89535.21875
392.167511	480940.8125
393.173492	15189.599609
410.178192	1691182.0
411.18161	2568577.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116552
PEPMASS=410.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fluvastatin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116552
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116552
SCANS=1699
115.805199	98473.78125
116.902298	99816.726562
121.273598	105557.601562
132.974106	117380.296875
172.369705	120976.5
173.521606	636735.125
183.3517	133122.796875
202.101593	618.049988
210.075104	239694.296875
276.485107	137788.40625
308.149506	282999.3125
322.161499	6163738.0
323.166107	247870.59375
330.164612	157756.796875
332.14679	1080521.0
348.17749	49607560.0
349.180389	2844688.0
350.156311	456368.6875
392.167297	536009.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116554
PEPMASS=410.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fluvastatin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116554
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116554
SCANS=1700
109.163399	61277.921875
118.865601	61644.210938
125.703102	63074.589844
136.664703	63955.378906
141.565994	76247.929688
154.867599	75552.523438
202.101105	509.470001
202.536301	95313.226562
322.161713	979687.375
332.148712	194589.5
348.17749	7430487.0
349.180908	395460.0
350.158691	135949.703125
400.998993	100264.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116556
PEPMASS=410.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fluvastatin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116556
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116556
SCANS=1701
51.570202	161524.203125
57.0345	252736.09375
59.013699	14038870.0
83.0504	287061.6875
85.029297	8258626.0
87.008598	8598135.0
106.288101	170234.09375
116.589996	184839.296875
122.022598	211927.40625
155.183304	175900.703125
157.131607	179273.796875
210.072403	36157768.0
211.075302	916973.625
222.071899	803990.875
223.079193	462491.5
224.088196	791632.5
234.071396	582993.6875
236.087799	3840760.0
252.118896	371765.40625
263.075195	322303.1875
264.082886	5167433.0
265.08429	224842.59375
276.085693	229392.5
277.840912	190996.90625
278.134705	362684.59375
280.114105	969077.125
290.097504	429209.09375
306.129791	3020084.0
307.135895	326505.8125
322.160889	2229610.0
330.164886	419876.1875
332.144989	804964.875
348.17691	26386280.0
349.180115	1353129.0
350.157715	383539.09375
410.17691	3774401.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116559
PEPMASS=410.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fluvastatin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116559
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116559
SCANS=1702
57.034401	293082.40625
59.013699	19083440.0
73.816704	192909.703125
83.049797	218328.5
85.029297	13010130.0
86.032097	230864.296875
87.008598	13508660.0
94.752403	192276.59375
98.4776	224638.40625
99.044899	237959.703125
112.650101	229824.0
135.2771	177879.5
153.084503	199212.796875
210.072403	47605288.0
211.075897	1354008.0
222.072205	892281.875
223.079803	397402.90625
224.087494	1589604.0
224.774002	236293.5
234.072998	481352.3125
236.087906	4731205.0
237.090302	248996.59375
238.1026	371187.3125
248.087296	318535.0
250.719193	216811.5
252.1185	740319.8125
256.111298	248682.5
262.104706	305845.1875
263.076111	707952.6875
264.083008	6912036.0
264.115601	374561.6875
265.086609	242134.5
266.13559	276358.59375
276.081696	365083.6875
278.134796	600664.125
280.114502	1290146.0
286.12381	346661.3125
290.099396	406594.6875
290.134003	433454.8125
306.129791	4787112.0
307.136597	467925.90625
308.146698	256152.90625
322.161102	4003561.0
330.166412	635494.8125
332.146088	1572447.0
348.177002	43487960.0
349.180298	1833750.0
350.157104	731307.5
402.9245	236589.203125
410.177307	6964267.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116561
PEPMASS=410.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fluvastatin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116561
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116561
SCANS=1703
59.013699	20889430.0
75.553001	194925.796875
83.050102	236425.203125
83.300003	199737.90625
85.029297	12896220.0
86.9095	203078.5
87.008598	14384460.0
99.045097	356863.1875
115.887398	191287.203125
147.605392	192895.40625
202.874603	204738.296875
210.072403	47567512.0
211.0755	1355005.0
222.072403	1333289.0
223.079803	653374.8125
224.087799	1542601.0
234.073105	886083.125
236.087799	5874880.0
238.104401	462328.1875
238.1418	215187.40625
250.103394	224120.203125
252.118393	663537.3125
262.104614	341305.59375
263.075012	489447.90625
264.083099	6175843.0
264.116211	340843.0
266.136414	283093.8125
278.13559	471905.8125
280.113586	1025847.0
286.126312	227055.09375
289.091003	285653.40625
290.100311	374840.40625
290.133209	379231.59375
306.130005	4182171.0
306.167694	376773.59375
307.1362	432123.59375
308.143799	305452.6875
322.161194	4590413.0
330.165802	500299.3125
332.145599	2005028.0
348.177094	45040340.0
349.180603	1375797.0
350.155212	703533.125
410.177307	7639664.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116563
PEPMASS=410.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fluvastatin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116563
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116563
SCANS=1704
58.667099	174010.59375
59.013699	16162470.0
73.3992	169795.703125
83.050102	329638.59375
84.163597	179893.59375
85.029297	10544350.0
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117.254402	215196.296875
173.482193	298051.3125
177.190598	177789.703125
201.289597	207005.40625
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210.072403	41829528.0
211.0755	1338784.0
222.072006	1159434.0
223.079803	550851.375
224.087906	1678491.0
234.072495	735243.0
236.087708	4795880.0
237.091507	261123.90625
238.104004	548231.125
248.087997	377287.90625
252.119598	476067.09375
263.075012	716786.625
264.083008	5989991.0
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265.086792	254288.203125
276.0849	192597.40625
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280.113708	1070664.0
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290.13559	509733.5
305.12149	286984.5
306.129791	3632479.0
307.137207	380388.40625
322.161194	3224394.0
328.168793	200583.296875
330.166687	407098.09375
332.145813	976268.375
348.177002	34774512.0
349.180603	1526348.0
350.155792	532442.875
410.177094	5092783.0
411.183411	202223.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116601
PEPMASS=410.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fluvastatin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116601
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116601
SCANS=1705
59.013699	15048620.0
76.347397	115008.796875
83.050003	251416.40625
85.029297	9429242.0
86.181396	118234.0
87.008598	9886521.0
92.243103	125902.898438
99.803596	138340.703125
103.669701	142291.5
108.158401	160285.296875
210.072403	35540760.0
211.075607	1157475.0
221.063705	187533.703125
222.072098	1057338.0
223.0793	395876.90625
224.087708	1321269.0
234.072296	420310.6875
236.087906	3954451.0
238.103607	417109.90625
248.087494	322021.3125
250.102005	126519.601562
252.117905	444381.90625
262.104706	173804.90625
263.075012	537083.3125
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265.085693	210735.40625
266.131409	153725.703125
276.083099	160912.703125
278.134613	407632.09375
280.114014	876735.8125
286.123901	218355.703125
288.120392	208828.90625
289.090607	169374.203125
290.098907	258355.296875
290.134613	295284.90625
306.1297	3004272.0
307.136505	440655.5
322.161102	2986243.0
328.173889	253059.0
330.167511	249067.703125
332.145508	967514.625
348.17691	30778170.0
349.180206	1509833.0
350.156799	474192.5
410.177094	4274528.0
411.179413	248634.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116604
PEPMASS=410.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fluvastatin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116604
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116604
SCANS=1706
156.358704	159936.796875
201.2901	224766.296875
202.872299	300540.59375
210.074905	419873.5
262.774811	138958.203125
290.099609	215640.09375
299.216614	123520.796875
306.128906	203453.0
308.14621	806332.125
322.161987	18469480.0
323.165009	939071.625
330.166809	532500.125
332.146606	3722971.0
333.150208	196764.0
346.396606	322406.59375
348.177887	152250800.0
349.181213	9388266.0
349.973694	223371.59375
350.157593	1543467.0
374.158203	179417.203125
392.168396	1914131.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116606
PEPMASS=410.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fluvastatin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116606
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116606
SCANS=1707
107.898399	112672.0
122.646896	132256.5
153.937195	157181.09375
169.697495	155130.796875
201.289703	339295.5
202.873398	240970.796875
210.0755	511345.6875
306.131409	349966.8125
308.14621	814371.8125
322.161987	21444600.0
323.164093	898088.6875
330.167511	603430.625
332.146606	4612312.0
333.152588	246145.5
346.394806	261587.5
348.177887	172382000.0
349.181213	8681129.0
349.976196	249950.90625
350.157501	2128836.0
392.168396	2026067.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116609
PEPMASS=410.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fluvastatin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116609
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116609
SCANS=1708
173.486099	431970.8125
177.943497	166691.5
202.871994	243244.296875
210.0746	518207.1875
288.729095	200492.203125
306.131409	271453.90625
308.145111	673324.625
322.161987	21656420.0
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330.166504	649030.625
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333.14679	276076.8125
348.177887	175923392.0
349.181213	11221280.0
349.976105	211157.0
350.157013	2217086.0
392.168213	2168947.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116611
PEPMASS=410.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fluvastatin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116611
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116611
SCANS=1709
124.345001	112723.601562
135.590698	97154.5
143.468094	125337.898438
154.634506	112257.796875
163.5298	119204.898438
201.071304	157721.90625
210.075806	457209.90625
252.119003	141829.296875
306.129486	179920.0
308.146301	573681.5
322.161987	16322250.0
323.164398	879696.5
330.166809	431379.6875
332.146606	3364659.0
348.177887	133431200.0
349.181305	8751619.0
350.157288	1635508.0
374.15921	259159.09375
392.16861	1691543.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116649
PEPMASS=410.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fluvastatin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)n1c2ccccc2c(c1/C=C/C(CC(CC(=O)O)O)O)c3ccc(cc3)F
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+
INCHIAUX=FJLGEFLZQAZZCD-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116649
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116649
SCANS=1710
109.535896	93881.078125
119.663902	99139.976562
128.393799	106694.203125
147.623703	113388.796875
185.170593	141034.296875
201.288605	183131.40625
202.875	147984.0
210.074493	295934.3125
306.12851	259500.59375
308.144989	469719.8125
322.161987	13975710.0
323.164703	1074995.0
330.167297	388376.5
332.146393	2643159.0
333.148285	236244.90625
348.177887	114822496.0
349.181213	7460720.0
349.976196	157160.59375
350.157501	1284164.0
366.152313	171117.703125
392.168213	1508187.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116652
PEPMASS=440.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116652
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116652
SCANS=1711
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100.040703	4097.129883
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102.064102	13120.730469
104.0252	12414.209961
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131.036194	15680.200195
132.044006	1556566.0
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132.061707	49675.339844
133.028107	27662.039062
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143.061707	8525.900391
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159.092697	17709.179688
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162.042099	171892.40625
162.058395	8650.889648
168.542404	3599.280029
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185.072205	5320.390137
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224.094406	50574.210938
225.077393	4169.120117
230.704605	4089.360107
237.089401	10550.679688
240.089493	5849.5
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249.090897	5114.77002
250.074295	7469.930176
255.129807	3603.75
264.078094	7279.649902
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267.100403	68352.023438
268.084198	37224.199219
274.448608	3934.679932
282.137207	7449.629883
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290.840607	3981.149902
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292.095215	18028.609375
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308.114685	13839.799805
309.1474	12542.339844
310.106293	18549.689453
311.090302	482306.40625
311.133392	15655.669922
312.092285	23919.890625
326.126709	9526.759766
334.14151	22545.349609
335.126892	23106.460938
336.121185	7915.609863
352.153015	10714.269531
353.136993	46804.199219
378.132599	29850.599609
396.143005	32708.039062
440.131989	17219.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116655
PEPMASS=440.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116655
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116655
SCANS=1712
54.035	17480.710938
59.013699	24343.25
59.0168	10367.290039
65.014702	12275.05957
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100.040802	17794.130859
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185.072693	13286.849609
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203.082596	248540.59375
220.085602	92114.140625
221.093307	547560.125
222.078705	56199.050781
222.100006	14674.429688
224.094299	143680.203125
225.078995	13011.830078
237.090698	19447.990234
240.089294	15356.0
247.073105	24412.869141
249.089203	28317.820312
250.073105	32129.160156
256.677094	8622.30957
264.077911	23504.029297
265.083588	96445.210938
266.0914	11456.599609
267.100403	198682.203125
268.08429	116001.5
282.13681	20324.730469
284.104797	15459.349609
291.138214	20985.650391
292.095306	46584.988281
293.07959	268526.0
293.691498	9033.69043
294.083496	14178.25
308.116211	18863.449219
309.146912	26395.349609
310.106812	50982.371094
311.090393	1318903.0
312.092407	84186.40625
326.12561	34617.460938
334.142914	57689.441406
335.127014	78056.8125
336.125092	13497.709961
352.155487	23763.820312
353.137512	124971.898438
354.127594	14558.94043
378.132812	70955.398438
396.14389	67619.75
397.145294	13387.209961
440.134888	26825.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116657
PEPMASS=440.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116657
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116657
SCANS=1713
59.013901	61685.71875
66.009598	190341.5
84.045197	162187.796875
85.029701	56314.691406
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102.055702	415347.1875
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119.0364	711575.875
120.020302	84273.992188
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146.045807	557622.625
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148.075607	63327.101562
157.0401	121317.296875
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202.101395	223.539993
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220.085907	155432.0
221.093094	971138.1875
224.094299	244034.796875
224.117905	71994.539062
238.018295	52837.589844
240.087708	52557.019531
250.073898	75124.320312
265.08371	180517.203125
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292.095306	62677.820312
293.079407	527992.875
310.106812	68944.0
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312.092285	104318.5
334.14621	113631.101562
335.127411	152545.09375
353.138489	243115.40625
378.131714	288620.1875
396.142212	481973.40625
440.132812	1777423.0
441.136688	155828.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116659
PEPMASS=440.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116659
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116659
SCANS=1714
59.639999	56723.171875
66.010101	113859.398438
80.874603	64785.410156
84.046204	81598.007812
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162.042099	502548.8125
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176.057098	333876.90625
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224.094604	123789.796875
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293.079895	320902.1875
311.090088	1461979.0
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334.144989	109041.601562
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353.136688	160945.5
378.134308	121221.601562
396.143005	347845.1875
440.132111	1062564.0
441.136414	96727.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116662
PEPMASS=440.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116662
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116662
SCANS=1715
61.6306	47986.859375
66.009903	54763.199219
84.046204	44796.589844
92.050301	240009.703125
102.056297	94354.007812
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119.036201	162296.296875
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132.0439	1585710.0
132.056305	124605.101562
133.051895	96759.09375
135.056198	139749.40625
136.0401	210874.5
143.706299	38127.75
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147.057205	90101.742188
161.073303	43539.25
162.042007	178688.09375
173.522202	89957.421875
174.042297	71308.09375
175.049896	1709167.0
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175.088196	90291.273438
176.057205	147815.703125
176.072998	38890.058594
177.103302	212669.09375
201.371994	36844.988281
202.101593	240.699997
220.086899	42888.429688
221.093399	246513.5
265.083099	67988.039062
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293.07959	129730.703125
311.090088	545864.3125
350.752991	40721.210938
353.140015	89708.28125
378.13031	53616.75
383.075287	42665.25
396.144714	126320.796875
440.132507	440673.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116664
PEPMASS=440.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116664
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116664
SCANS=1716
54.034698	44484.089844
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378.132507	721510.1875
379.131409	63389.820312
393.473206	35664.628906
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422.121887	489670.0
423.115387	81519.34375
440.132202	8483036.0
441.134888	666611.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116667
PEPMASS=440.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116667
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116667
SCANS=1717
52.7957	45424.730469
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293.079193	1135583.0
293.112488	76580.601562
308.114807	136397.296875
309.1474	137224.703125
310.105988	329569.6875
311.089905	7101857.0
312.091888	416276.5
326.125793	213516.59375
334.141602	363309.6875
335.126892	450502.40625
336.1203	94602.257812
345.391998	53237.558594
352.153809	180402.0
353.137085	865500.375
354.131104	74881.882812
378.132202	832659.375
396.142609	1953500.0
397.143097	170251.296875
419.666107	62926.5
422.121887	598900.625
440.132202	10256250.0
441.134888	866215.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116669
PEPMASS=440.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116669
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116669
SCANS=1718
54.034599	48469.828125
66.009598	158093.40625
75.250801	48063.140625
84.045197	199259.0
85.029503	72358.796875
91.287102	54422.429688
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102.055801	401215.59375
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105.032898	75209.679688
106.0411	56347.578125
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119.036499	755525.3125
120.020401	77943.859375
128.0354	1317810.0
131.037094	49422.539062
132.044098	6005792.0
133.028107	133463.203125
133.050995	202477.90625
135.056305	790766.3125
136.040298	1001781.0
143.061493	87466.890625
146.045898	481806.5
147.031693	67638.5
147.056107	166516.796875
148.064102	231620.5
157.040497	98631.023438
159.092804	60203.878906
161.034607	83060.851562
161.072006	137388.203125
162.042099	661612.625
170.072601	45218.949219
173.485504	69932.382812
174.042206	396550.90625
175.049805	8201851.0
175.087006	355476.1875
176.056793	621232.375
177.103104	1007346.0
197.082504	67841.71875
201.068695	47554.640625
203.082504	511287.8125
220.084595	193820.203125
221.093002	1314385.0
222.076996	116970.101562
224.094101	375235.1875
237.087402	48534.550781
249.088699	73183.09375
250.073807	87416.609375
264.0737	52850.449219
265.083313	293483.3125
267.099792	578891.5
268.08429	361431.5
282.135406	53306.53125
291.13501	58084.300781
292.09549	135817.40625
293.079315	989601.875
296.500214	43296.019531
308.115204	130265.601562
309.146515	118949.0
310.105194	217399.703125
311.089813	5373401.0
312.09259	303489.09375
326.126099	135554.40625
334.142792	220097.90625
335.126404	383067.59375
336.116913	59765.359375
352.153198	138320.203125
353.137207	723768.3125
354.123108	65455.730469
378.132507	744484.3125
379.121613	85087.046875
396.142609	1683002.0
397.139313	140940.5
422.12149	526259.125
440.132294	8345377.0
441.13501	710131.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116672
PEPMASS=440.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116672
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116672
SCANS=1719
52.7771	42591.429688
61.8395	37084.089844
66.009499	124551.5
76.5037	35653.160156
79.142303	35333.121094
84.045303	71154.40625
84.826401	40551.75
92.0504	682600.375
102.055901	253027.5
106.041	64344.109375
117.045303	95044.453125
119.036598	439468.59375
120.019997	49152.859375
128.035294	836160.375
132.044098	3666340.0
133.028198	62410.730469
133.051498	112828.601562
135.056396	525457.875
136.040497	518802.0
136.523605	38351.121094
146.045593	259541.40625
147.031403	72960.226562
147.055801	133635.5
148.064301	152407.203125
157.039001	84438.257812
161.0345	46024.898438
161.071396	55463.839844
162.042099	404462.8125
174.041901	249402.296875
175.049805	4871188.0
175.087006	215485.0
176.056702	362403.09375
177.103195	529542.6875
183.138306	49751.820312
203.082199	351755.1875
220.063705	43861.71875
220.085999	130153.898438
221.092896	697700.625
224.094406	171771.0
230.687302	39980.851562
249.087296	51870.429688
265.083099	199279.796875
267.100098	312235.3125
268.084503	197655.296875
292.094604	54710.328125
293.079315	578911.8125
308.115814	79235.96875
309.1474	80175.429688
310.104614	116354.203125
311.089813	3549990.0
312.093414	220557.5
326.127411	59095.25
334.14209	149784.40625
335.126587	204913.59375
352.152588	82650.21875
353.137299	364470.40625
354.135406	50452.519531
378.132599	438955.59375
379.117096	42444.800781
396.143005	924963.8125
397.137604	84199.09375
422.121887	305597.8125
440.132385	5504802.0
441.13559	424720.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116674
PEPMASS=440.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116674
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116674
SCANS=1720
50.6469	24794.050781
58.233501	28271.570312
59.684299	29890.990234
66.009697	37571.351562
73.533699	29653.140625
84.045303	48416.988281
92.0504	311371.6875
102.056	117624.898438
104.0056	26844.070312
117.0457	44479.710938
119.036598	185466.90625
128.035294	391774.6875
130.531006	29253.179688
132.044098	1688224.0
133.051498	58588.710938
135.056305	267217.6875
136.040405	315236.5
146.045898	148109.40625
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147.056107	63328.851562
148.063995	103002.101562
161.071106	46431.839844
162.042099	179447.59375
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203.082306	139412.296875
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308.114288	40672.691406
309.145508	55213.058594
310.105194	60605.28125
311.089691	1480966.0
312.092285	75303.53125
326.124207	47202.859375
334.140411	69860.367188
335.127991	86345.78125
352.152496	50935.28125
353.137604	170142.296875
378.132507	200232.40625
396.1427	475090.5
397.147491	31118.839844
422.121887	133395.09375
440.132385	2239711.0
441.134796	189126.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116676
PEPMASS=219.562
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116676
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116676
SCANS=1721
82.024696	5710.930176
82.029701	70230.132812
84.045601	7053.140137
85.029198	10369.480469
96.906403	3751.320068
100.040298	25539.980469
102.313202	4744.390137
128.035294	536890.375
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135.0327	12532.129883
141.251297	3706.300049
154.549393	281975.8125
155.041306	1798813.0
155.542694	307970.09375
172.957703	41816.660156
173.503998	3964.860107
174.042099	10670.530273
174.547195	8931.160156
174.564896	8077.339844
174.968597	9793.44043
175.049896	84707.5
175.086395	5184.560059
175.572693	270258.0
176.059692	7641.290039
176.074097	63183.710938
176.094193	9867.650391
177.1026	7672.689941
183.551498	13405.75
188.562302	42866.238281
189.063507	8022.72998
196.559601	29526.419922
196.577805	4647.720215
196.803696	5914.310059
197.060806	7204.450195
197.567596	8742300.0
198.068893	1803856.0
198.111603	12651.179688
198.335907	5456.430176
200.952499	12298.080078
210.557297	768265.3125
211.058807	117071.601562
220.064194	7279.899902
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264.074707	5522.450195
266.09201	12047.389648
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310.105591	28315.439453
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323.111511	4395.060059
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336.120911	6192.950195
349.13031	10582.80957
350.13559	11776.530273
351.140991	6302.669922
362.101501	29195.099609
406.244385	3810.679932
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116678
PEPMASS=219.562
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116678
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116678
SCANS=1722
82.029602	67278.109375
95.058502	8079.910156
100.040604	17970.509766
128.0354	496578.3125
129.038803	21650.070312
154.549194	162206.59375
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155.041199	1472178.0
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172.957794	85140.453125
174.969803	16298.120117
175.049896	52699.699219
175.572601	194420.703125
176.057999	11442.44043
176.073898	45338.660156
188.561996	44307.851562
189.063293	12944.700195
196.559799	19493.220703
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198.069	1642351.0
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200.952499	28905.189453
210.557297	863400.125
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285.188385	8449.589844
310.105499	16909.789062
311.089905	684320.1875
312.092285	101509.898438
349.131195	15183.200195
350.140991	9188.089844
362.101593	19471.869141
419.384094	11637.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116680
PEPMASS=219.562
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116680
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116680
SCANS=1723
58.997002	8476.969727
63.376301	8015.939941
67.2994	7548.060059
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82.029999	8975.070312
128.0354	127075.703125
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154.549301	45157.339844
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155.542999	61819.539062
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174.969604	15448.150391
175.049393	11356.769531
175.572601	28704.560547
197.567596	2004856.0
198.069	400120.0
200.952606	30662.820312
210.557205	224214.296875
210.578995	17697.330078
211.058807	51682.660156
255.233307	8244.44043
289.342499	8862.55957
311.089813	156252.90625
312.091095	24363.089844
419.247589	11017.94043
424.05899	10424.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116682
PEPMASS=219.562
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)c(nc(n3)N)O
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116682
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116682
SCANS=1724
67.070702	3703.199951
77.054802	3810.469971
95.785202	4204.359863
128.0354	37578.339844
154.550095	7586.77002
155.041397	94177.609375
155.542892	13260.209961
172.957993	119538.703125
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174.969101	25200.429688
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200.953003	39768.699219
201.290604	5012.410156
202.871399	6775.939941
210.557297	53986.839844
211.058807	20452.279297
256.622314	3942.580078
311.09021	43883.25
312.092285	5063.879883
334.024811	3562.370117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116684
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=GUDCA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116684
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116684
SCANS=1725
61.376801	150114.40625
72.045403	360459.0
74.019302	1877143.0
74.024498	50896352.0
74.0298	8406210.0
74.032402	1863319.0
75.028297	174691.0
84.045097	837688.875
103.905602	150689.09375
173.494095	460707.90625
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243.248306	164717.59375
244.340302	177930.203125
281.413696	183490.296875
377.767914	164295.09375
384.291504	260215.796875
386.306213	947634.375
404.314911	175505.703125
448.307312	13255670.0
449.309509	1042815.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116686
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=GUDCA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116686
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116686
SCANS=1726
67.244202	183267.296875
74.019302	1506556.0
74.024498	42382840.0
74.0298	7229607.0
74.032402	1472479.0
75.028099	314251.90625
81.217003	168875.40625
84.045197	665834.5
85.269302	161778.703125
94.167603	178776.796875
96.422897	166039.5
110.512703	176258.59375
123.124702	169586.90625
154.768204	184969.59375
173.497803	1717284.0
194.403305	197615.203125
202.101303	248.089996
234.697906	177848.703125
343.164307	165317.796875
386.30661	874714.625
388.476105	211147.90625
404.324005	197561.40625
448.307404	11588880.0
449.310211	1098482.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116688
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=GUDCA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116688
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116688
SCANS=1727
67.022797	158095.40625
70.6054	171059.90625
72.045601	308715.8125
74.019302	1635613.0
74.024498	47433360.0
74.0298	7648744.0
74.032303	1821467.0
75.028198	208162.90625
84.045303	879923.3125
173.518799	1636795.0
182.850998	184172.5
188.833298	154182.5
202.100906	246.869995
203.913895	165710.40625
281.798187	173453.296875
311.493713	181263.796875
386.306885	935985.6875
404.319305	313554.1875
448.307312	11389150.0
449.311188	718050.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116690
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=GUDCA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116690
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116690
SCANS=1728
51.645199	130987.101562
67.084602	141479.703125
72.045197	349064.3125
72.0495	188536.0
74.019302	1686649.0
74.024498	46951300.0
74.029701	7474030.0
74.032303	1725554.0
75.028297	276040.59375
76.053001	133637.09375
84.045197	833026.875
84.0513	244949.5
173.520493	867514.8125
225.019608	143057.40625
324.35379	136448.703125
384.291992	209870.796875
386.306396	847924.125
404.322998	198873.703125
448.307312	11228230.0
449.309998	942677.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116692
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=GUDCA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116692
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116692
SCANS=1729
62.333	163075.90625
72.045601	240328.5
73.135498	147629.203125
74.019203	1485999.0
74.024399	44445320.0
74.029701	7251905.0
74.032303	1699299.0
75.028198	178473.703125
77.433403	151998.296875
84.045197	689569.375
112.162201	138141.40625
128.524597	141962.0
132.289001	150039.59375
169.294601	153457.796875
173.521301	744181.1875
384.291412	215424.296875
386.306305	1020948.0
400.008301	155109.203125
448.30719	11462630.0
449.309814	839765.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116694
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=GUDCA - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116694
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116694
SCANS=1730
131.941895	83755.6875
140.183701	90259.796875
153.4841	116174.398438
153.781097	78426.53125
194.015305	96009.84375
202.102097	641.570007
241.006805	98203.273438
279.544403	99752.28125
300.029297	98818.28125
362.675598	119528.0
386.306793	3838352.0
402.302399	282629.8125
404.317505	2482222.0
405.322388	148658.5
416.961792	133374.09375
430.297913	169423.703125
448.307312	1217962.0
449.310699	6820873.0
455.96701	124313.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116696
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=GUDCA - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116696
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116696
SCANS=1731
134.861206	105029.5
173.518494	1429308.0
202.101105	474.899994
238.070206	144028.09375
243.239502	137455.09375
297.348602	147895.203125
356.819702	150040.703125
386.307098	3428575.0
387.309998	218460.296875
402.302002	223177.703125
404.317108	2022166.0
430.300598	205580.5
448.308289	898076.125
449.255096	179516.296875
449.311005	2433284.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116697
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=GUDCA - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116697
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116697
SCANS=1732
121.177498	126111.5
134.151596	132145.796875
141.998703	150157.796875
152.106705	145413.59375
195.296005	137251.296875
202.101196	465.970001
238.002304	196285.09375
386.307007	4399662.0
397.947113	188389.203125
402.304993	280142.5
404.317108	2155730.0
430.297913	295312.6875
448.307404	1181815.0
449.310913	1846541.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116699
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=GUDCA - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116699
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116699
SCANS=1733
148.913498	133840.09375
168.486099	171254.90625
173.518997	1477144.0
202.101303	533.400024
386.306793	3149865.0
404.317688	2093619.0
448.308105	963661.3125
449.31131	819263.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116701
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=GUDCA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116701
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116701
SCANS=1734
55.401798	61903.800781
72.045303	199421.0
74.024597	32503930.0
75.028	238578.0
84.045303	434714.09375
118.163498	56991.730469
173.484497	107534.601562
195.523697	61490.109375
201.291107	82191.328125
202.872101	70463.570312
234.935806	58185.25
288.98819	60347.820312
384.292114	178651.703125
386.306885	1226964.0
387.311493	150920.09375
402.297913	99436.507812
404.316193	218851.5
448.307098	25127310.0
449.310089	2718469.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116703
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=GUDCA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116703
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116703
SCANS=1735
55.712898	74045.476562
57.3741	67380.617188
72.045403	248721.5
74.024597	32979440.0
75.028	209588.90625
75.462502	72217.023438
80.778099	61525.769531
84.045197	485859.40625
94.050499	63492.730469
143.970993	77836.5
162.566498	64952.769531
184.190201	59216.550781
199.308197	77005.851562
201.289902	66885.09375
222.765594	84022.101562
253.555298	70916.960938
330.244293	94748.65625
384.290802	336215.1875
386.306793	1150825.0
387.308594	96437.046875
400.9263	62212.640625
402.302185	113616.898438
404.317505	314773.1875
448.306793	24912320.0
449.309998	2491500.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116705
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=GUDCA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116705
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116705
SCANS=1736
51.7024	76847.773438
68.569298	74145.75
69.316101	76700.726562
72.045502	236843.59375
74.024597	34247740.0
75.027802	254231.40625
84.045303	569051.0
97.307999	74950.34375
173.4823	150779.203125
255.842102	77361.65625
267.823395	82371.3125
304.76651	86339.601562
309.624298	80717.828125
384.292206	267889.3125
386.307007	1408370.0
387.310699	126621.703125
402.300598	117359.0
404.317413	306351.59375
419.748199	98894.632812
448.306702	24894670.0
449.309998	2521452.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116707
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=GUDCA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116707
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116707
SCANS=1737
51.5312	69756.640625
72.045303	231359.203125
74.024597	23914670.0
75.028	201733.0
84.045303	457230.09375
271.471191	81863.851562
384.292694	142578.09375
386.306885	917929.8125
387.316101	83194.429688
402.297211	94477.179688
404.316589	217605.796875
448.306702	15678360.0
449.309906	1535662.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116709
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=GUDCA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116709
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116709
SCANS=1738
53.213001	50891.359375
57.358101	45938.710938
70.115402	44444.988281
70.418602	42849.628906
72.045197	116911.601562
74.024597	13611450.0
74.423599	45714.578125
75.028	97407.179688
76.752403	47816.109375
79.1577	49038.339844
84.045303	220018.5
85.175797	38885.339844
88.063004	54423.800781
96.987999	56194.699219
112.113197	50503.121094
128.743607	50858.800781
134.493607	47260.929688
173.483398	136066.703125
216.207703	50563.808594
384.29071	81375.40625
386.306702	552187.375
402.303894	66805.953125
404.315094	123878.203125
419.668396	64241.460938
448.306885	9257382.0
449.309998	980645.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116711
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=GUDCA - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116711
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116711
SCANS=1739
133.3862	29414.849609
154.072098	34361.050781
199.358398	35550.710938
201.070908	40696.480469
201.290298	57630.179688
202.873505	39674.980469
386.031586	43296.671875
386.308014	1526938.0
387.312805	104026.296875
402.302612	91194.9375
404.318512	953146.125
405.321899	59824.878906
420.440186	56595.488281
430.297211	112201.898438
448.308411	287100.3125
449.311798	2680142.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116713
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=GUDCA - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1
INCHIAUX=GHCZAUBVMUEKKP-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116713
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116713
SCANS=1740
173.505493	92094.25
181.554703	44152.269531
201.287994	133346.296875
202.874405	117102.796875
215.7155	57625.5
223.5905	59209.53125
386.308014	2506276.0
387.30719	65050.238281
402.301208	147574.0
404.318512	1585780.0
420.461914	55746.039062
430.297791	141530.5
448.308105	372062.09375
449.311707	6706201.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116715
PEPMASS=464.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116715
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116715
SCANS=1741
59.324501	117566.398438
64.883904	117745.703125
69.034798	321913.40625
69.483704	128987.898438
72.0457	248921.90625
74.019302	1218508.0
74.024498	33608648.0
74.0298	5483208.0
74.032303	1187519.0
75.028297	200417.90625
94.217003	138156.703125
94.829903	129392.398438
95.050003	716392.125
103.428703	139170.296875
188.844101	123245.796875
202.101105	254.169998
239.471893	149242.796875
262.183105	300196.3125
304.250488	143314.703125
382.2789	310603.59375
400.288788	317422.3125
402.301208	670473.625
464.302307	9858752.0
465.305115	763562.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116717
PEPMASS=464.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116717
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116717
SCANS=1742
51.416698	152476.59375
69.034302	507711.8125
71.193604	130942.203125
72.045601	267258.09375
72.0495	175063.5
74.019302	1296339.0
74.024498	38687632.0
74.0298	6152754.0
74.032402	1511352.0
75.028503	167236.40625
95.050201	968547.125
117.192703	139031.09375
139.465195	144216.296875
154.123993	153364.09375
159.592896	156635.90625
160.163895	126207.898438
173.431702	172210.5
177.785095	154271.0
202.101105	287.269989
206.744003	163329.703125
213.948303	137916.0
246.780106	137517.796875
262.182007	412276.90625
278.355804	149243.09375
288.198914	176328.5
305.234192	136511.5
338.703888	150298.703125
350.553101	164716.796875
382.276886	213317.703125
384.291595	132716.796875
400.289001	381610.09375
402.301788	1001948.0
464.302399	11070060.0
465.305695	997255.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116720
PEPMASS=464.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116720
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116720
SCANS=1743
57.034302	27468.089844
65.054703	8096.02002
68.415298	7848.790039
69.034302	158253.59375
69.039101	32243.589844
71.049896	43058.960938
71.802902	9265.200195
72.045197	133608.5
72.050201	23518.640625
74.019203	521805.40625
74.024399	14293960.0
74.029701	2420946.0
74.032303	516114.3125
75.021797	15104.839844
75.027702	79063.3125
75.238701	7463.029785
83.050201	24773.890625
84.045097	32052.640625
95.050003	314590.59375
95.057701	40356.648438
107.051003	12414.459961
109.066299	10588.30957
112.077202	16128.44043
113.145103	9566.110352
114.092102	35143.679688
123.0821	10254.009766
154.123398	27616.369141
177.129303	16729.75
203.145599	13830.700195
205.160995	8228.660156
207.138504	14221.94043
215.144501	12585.839844
217.160797	12069.280273
219.140396	14296.459961
233.155807	25396.990234
233.186798	9242.55957
262.181305	114515.203125
262.21579	16364.549805
263.18631	12768.259766
264.198914	10095.740234
271.207703	18480.759766
272.167999	9638.780273
286.18161	13806.0
288.196991	25494.160156
290.213898	17522.509766
314.213409	17021.769531
326.211914	11294.490234
346.239502	28316.859375
353.249512	36261.378906
364.263	14625.370117
371.26239	10862.480469
380.262909	9580.530273
382.275909	46564.429688
384.293091	20591.699219
398.273407	11717.009766
400.286194	112489.898438
402.30191	213677.296875
402.363007	10679.240234
403.305908	15340.490234
420.312195	28963.580078
464.302307	1340569.0
465.305298	97055.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116721
PEPMASS=464.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116721
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116721
SCANS=1744
51.115501	7749.25
57.0345	13573.0
69.000702	8097.870117
69.034302	105787.203125
69.038902	12821.089844
71.050003	28098.730469
72.045097	107791.703125
72.050102	18604.509766
74.019203	384168.90625
74.024399	10798210.0
74.029701	1733694.0
74.032303	388371.90625
75.027802	69790.5625
83.050301	9132.769531
84.045097	37077.988281
88.423103	7976.189941
90.097702	8652.25
95.049896	255373.59375
95.057404	21991.580078
96.2341	8287.639648
112.077003	13276.349609
114.092598	19211.419922
123.081398	10862.400391
133.065994	9246.629883
146.236603	19106.640625
154.123795	14490.049805
184.299896	8793.370117
192.140106	9864.299805
203.144897	12528.110352
231.140396	10347.070312
233.155106	16206.089844
236.202194	9990.900391
252.193604	12158.580078
262.181213	94231.546875
262.216003	15223.830078
264.199493	12964.0
271.207703	23047.650391
272.166199	9702.160156
288.197601	24330.550781
290.2117	13386.910156
314.213013	16226.889648
346.242004	20918.5
353.248901	27358.980469
369.243011	11043.25
380.260895	14700.589844
382.275909	47615.070312
384.289001	14119.620117
398.27121	24904.929688
400.286011	63225.988281
402.301788	177784.40625
403.306	13396.009766
420.313904	12560.490234
422.3974	8879.570312
431.005493	8455.410156
464.302094	1391091.0
465.304688	93901.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116723
PEPMASS=464.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116723
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116723
SCANS=1745
69.034302	92315.03125
69.039001	13616.179688
71.050003	22125.029297
71.555901	7859.660156
72.045197	66523.820312
74.019302	283999.0
74.024498	7549184.0
74.029701	1256823.0
74.032402	261280.09375
75.027802	43133.441406
83.0504	8448.230469
84.045601	18449.109375
95.050003	185857.296875
95.057297	18605.880859
114.092499	17878.990234
117.568199	8351.650391
135.082199	9841.790039
145.136093	8526.240234
151.945206	8834.669922
166.089493	8149.049805
203.145096	9861.139648
226.223297	8292.400391
262.181213	60931.480469
288.199707	19420.570312
346.240387	12590.540039
353.249207	10626.959961
382.274994	28995.470703
384.294403	17173.449219
398.271698	12633.509766
400.286194	56767.710938
402.301788	124599.296875
403.309814	10604.019531
464.302307	1131326.0
465.305603	97612.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116726
PEPMASS=464.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocholic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116726
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116726
SCANS=1746
139.526306	3051.280029
202.101303	492.029999
207.141296	4239.060059
262.181	12108.040039
286.178314	3172.540039
290.822388	3722.409912
297.222504	6118.470215
315.235107	8554.549805
328.906403	3805.649902
335.241394	4538.040039
351.230804	5981.0
353.249512	38475.238281
356.297607	5025.810059
364.264008	11610.549805
366.281799	12198.089844
369.245605	4528.370117
371.258698	13690.769531
380.259613	13431.69043
382.276306	58519.738281
384.291504	113097.398438
395.903107	3887.409912
398.269714	24498.380859
400.286407	327013.0
402.302185	2011070.0
403.306	7008.149902
418.297302	28488.830078
420.312897	252676.203125
421.31369	4979.060059
444.99881	5583.660156
446.291901	195106.5
464.302795	587081.3125
465.305908	838366.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116728
PEPMASS=464.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocholic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116728
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116728
SCANS=1747
131.498505	24600.669922
159.385498	27402.140625
173.521805	73060.65625
180.209503	23586.080078
195.046799	25332.300781
202.101303	526.109985
222.533493	31004.619141
353.248291	109172.0
366.282593	51624.488281
371.260101	50196.839844
382.276306	142555.203125
384.291504	367073.59375
398.269501	87094.382812
400.286285	1078909.0
402.302094	9119574.0
407.281586	42323.851562
416.573608	39388.179688
418.296997	139392.90625
420.312805	1613420.0
446.291809	1914955.0
464.302704	6554106.0
465.305695	13101490.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116730
PEPMASS=464.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocholic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116730
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116730
SCANS=1748
130.2677	75274.546875
133.897797	81581.148438
139.565903	76570.976562
146.236496	82782.453125
157.882294	92619.703125
173.496201	313716.59375
202.101105	511.420013
247.0811	102872.101562
353.250702	171807.90625
382.274811	134482.0
384.290894	568207.125
398.265289	103599.203125
400.286499	1387631.0
402.302185	13175010.0
403.306091	534713.1875
418.299408	153569.703125
420.312592	2539150.0
446.291901	2814082.0
447.291809	128866.398438
464.303101	1914380.0
465.305908	8515855.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116732
PEPMASS=464.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocholic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116732
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116732
SCANS=1749
132.883408	6531.930176
192.430603	9021.589844
202.101303	514.719971
213.897705	8333.929688
262.180695	21382.519531
294.011993	8330.599609
353.248413	77620.421875
356.295288	10530.549805
358.277802	8615.05957
366.279114	26693.980469
371.259796	28699.789062
380.260498	23935.740234
382.276093	89642.539062
384.29129	180028.40625
398.270996	35422.53125
400.286285	630597.875
402.302094	4443514.0
418.296204	57687.238281
420.312805	660714.8125
446.291809	777836.125
446.401306	20245.890625
464.302704	4245818.0
465.305603	5934673.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116734
PEPMASS=464.301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116734
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116734
SCANS=1750
57.034401	13544.570312
69.034401	119139.101562
71.050003	41601.578125
71.324303	13747.179688
72.045197	120324.203125
73.849098	17160.410156
74.024498	12758820.0
74.200699	22165.550781
75.027802	91297.867188
75.434097	14558.629883
84.045403	31018.919922
95.050003	252178.203125
114.092201	30719.259766
123.081902	12974.730469
152.831406	15110.980469
153.757797	18412.849609
154.123993	17881.75
156.963104	13636.419922
169.073807	13087.929688
219.141495	15302.339844
233.155396	16735.189453
236.201401	17840.339844
246.066605	12840.820312
251.943497	16048.549805
262.18161	155398.296875
271.204895	18401.519531
272.200806	19488.539062
286.181885	19477.269531
288.196411	48454.398438
290.211609	28742.689453
308.222412	23540.199219
314.212494	16109.900391
326.210907	17114.960938
328.228302	25876.730469
346.238708	41423.089844
353.249207	42966.351562
369.246796	18463.259766
377.266815	14318.200195
380.260712	36025.160156
382.276093	88368.671875
384.29071	39231.710938
400.286285	183102.796875
402.302002	317773.1875
403.303101	23295.310547
419.463409	15584.629883
420.31369	25217.820312
464.30191	481670.90625
465.303802	41087.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116736
PEPMASS=464.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116736
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116736
SCANS=1751
62.0238	30337.439453
69.034401	168645.09375
71.050102	55460.140625
72.045303	159934.296875
74.024597	17822090.0
75.021301	36421.289062
75.027901	135530.703125
79.357597	26875.919922
95.050003	376463.0
114.091904	49825.390625
201.288406	44642.179688
202.873993	38542.238281
262.181213	199537.40625
262.8078	31563.589844
288.197906	47449.261719
369.24411	45458.570312
382.275696	148983.296875
384.291809	73380.203125
398.270294	47177.980469
400.286499	245770.203125
402.30191	514096.5
403.305206	46844.269531
462.076904	32053.070312
464.301605	1562737.0
464.376099	75756.046875
465.303406	150613.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116738
PEPMASS=464.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116738
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116738
SCANS=1752
61.991798	40580.328125
65.151802	41494.371094
69.034401	153190.296875
71.050301	54210.570312
72.045197	142605.703125
73.870102	39489.820312
74.024597	17971570.0
75.027901	113091.5
84.045403	69210.476562
84.635498	39627.550781
95.050102	362811.1875
98.365799	41024.960938
103.5821	39445.558594
143.553207	35679.191406
143.893494	40823.351562
168.814606	41951.421875
201.288406	52479.808594
232.877197	41579.410156
262.181396	181314.0
271.699707	44305.789062
288.196686	51867.800781
353.247986	50496.730469
380.260315	61060.261719
382.275513	183847.703125
384.292511	81122.453125
400.286194	303383.40625
401.291412	56947.671875
402.301208	947225.375
403.30069	67987.632812
420.308411	82370.5625
464.301392	14279380.0
465.30481	1333206.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116740
PEPMASS=464.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116740
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116740
SCANS=1753
51.907101	47317.460938
69.034203	108142.203125
72.045303	130948.0
74.024597	10904020.0
82.495903	41965.679688
95.050102	244921.703125
116.779198	37644.050781
131.001099	41647.160156
133.804306	38780.640625
154.123795	47875.058594
161.010696	41049.839844
173.504395	100069.703125
222.340393	43192.789062
234.121704	41539.839844
262.181885	112363.5
382.276215	114098.398438
400.286194	186336.796875
402.300903	471298.8125
420.310608	60490.148438
464.301697	9514939.0
465.305206	1024795.0
473.534485	42080.21875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116742
PEPMASS=464.301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116742
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116742
SCANS=1754
52.310902	26258.810547
54.399899	28157.320312
59.187199	28071.689453
65.634804	28025.060547
69.034302	31155.039062
74.024597	4065417.0
75.027603	27641.759766
91.827003	27225.060547
95.050201	51889.058594
115.989899	27925.630859
119.615402	28167.539062
153.418198	30118.779297
333.173096	28678.640625
366.116791	32907.828125
400.287201	75373.703125
402.300995	209371.5
403.307007	36734.460938
419.384705	43500.71875
464.301514	3883088.0
465.304688	437409.6875
472.432892	31265.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116745
PEPMASS=464.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocholic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116745
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116745
SCANS=1755
122.351097	6072.560059
166.584702	7374.72998
191.673798	8613.490234
201.2901	17434.869141
202.872604	12516.540039
288.196991	9023.879883
289.850708	12021.55957
353.251312	48126.269531
354.490387	9966.620117
371.257812	23361.800781
382.275208	53211.570312
384.291901	135731.703125
389.26889	11557.230469
400.287415	355191.6875
402.302795	2928334.0
407.280212	11496.700195
418.298492	31767.240234
419.933807	13153.599609
420.313507	407977.6875
446.292694	258649.0
464.303497	257303.796875
465.306885	1069932.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116747
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5388 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116747
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116747
SCANS=1756
52.091499	39395.03125
56.7481	43814.019531
60.815701	43873.960938
60.880798	37698.21875
63.9645	44312.679688
93.034401	334109.1875
181.066605	50290.820312
202.101105	300.179993
211.0224	345297.59375
212.029907	552939.8125
238.007004	55223.839844
239.017395	2926054.0
239.046097	135072.09375
240.024796	2416114.0
240.054398	84063.390625
241.032806	1422954.0
266.007507	90267.648438
267.012207	615156.625
267.046112	94827.929688
316.060608	88656.0625
331.042786	120225.898438
332.050812	211203.296875
343.042908	117612.398438
359.039795	118584.703125
360.046387	2515088.0
361.053589	1333335.0
472.158813	1542352.0
473.165192	123017.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116749
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5388 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116749
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116749
SCANS=1757
50.815498	44128.429688
57.306702	47097.511719
76.396103	46078.621094
93.034401	299998.90625
139.713593	49365.929688
173.498001	250251.40625
183.027496	55600.78125
211.022003	384001.09375
212.030106	599313.125
229.0327	44822.710938
238.010803	61722.769531
239.017395	3080616.0
239.046097	116329.5
240.024796	2348091.0
241.0327	1502634.0
242.035202	51979.390625
253.0345	50927.21875
257.068909	46673.480469
266.0047	111681.601562
267.012207	604544.875
276.826904	50536.980469
316.057892	81340.226562
331.044891	142015.703125
332.051514	243639.59375
343.043488	158826.203125
359.04071	108217.601562
360.046509	2809254.0
361.053802	1207273.0
362.058289	60885.28125
472.158813	1583723.0
473.164215	127240.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116751
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5388 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116751
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116751
SCANS=1758
60.771801	38453.140625
93.034302	257526.703125
143.079697	35162.558594
152.050095	38181.171875
173.498001	208614.5
183.028305	38864.699219
211.022202	329996.40625
212.029907	456208.3125
239.017197	2661645.0
239.046097	107346.898438
240.024796	2029169.0
240.054398	76375.039062
241.032593	1476744.0
241.062195	71118.15625
242.036697	78718.6875
266.005402	96769.726562
267.012085	515242.3125
289.900513	49424.371094
301.024414	41184.570312
316.057312	56200.179688
331.046112	89166.429688
332.051788	183022.0
343.043701	142242.796875
359.0401	84112.179688
360.046204	2299033.0
361.053711	1141321.0
362.06131	57355.871094
472.158997	1266361.0
473.1633	124079.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116753
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5388 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116753
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116753
SCANS=1759
65.051003	42782.390625
73.218498	39337.378906
87.122803	40256.738281
93.034302	281981.0
140.274597	44544.949219
145.221695	41040.941406
173.495895	123979.398438
181.066605	44463.878906
183.027298	70808.757812
211.022095	299585.6875
212.030197	532861.125
239.017303	2844346.0
239.046204	106909.296875
240.024796	2098164.0
241.032806	1212209.0
242.037506	71127.898438
253.033005	51203.929688
266.006195	126850.0
267.011993	639538.8125
268.017914	46080.160156
280.243591	39703.929688
299.070099	49554.089844
316.056488	66124.453125
331.046295	60706.171875
332.0513	240468.796875
332.904785	39145.128906
343.042908	138315.203125
359.038696	74876.632812
360.046295	2279071.0
361.053894	1299933.0
450.564087	46410.328125
472.158905	1450961.0
473.159698	117824.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116755
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5388 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116755
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116755
SCANS=1760
93.034302	359876.1875
101.369301	41895.628906
103.354103	39112.378906
108.347504	47582.089844
116.476799	41506.921875
173.495895	127128.0
183.026199	57538.179688
211.022507	354361.3125
212.030197	661255.3125
229.032104	63423.328125
239.017303	2943977.0
239.045898	108750.203125
240.024704	2185764.0
241.0327	1482132.0
242.037506	69252.84375
266.006104	97174.476562
266.036804	47766.558594
267.012299	750233.125
316.059296	87887.703125
331.043396	152817.59375
332.051086	248700.5
343.044006	123119.398438
359.0401	133104.5
360.046387	2354154.0
361.053589	1305085.0
362.059601	71344.210938
402.458008	45878.519531
472.158997	1508572.0
473.160797	113609.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116757
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5388 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116757
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116757
SCANS=1761
167.475296	36046.421875
174.6707	38844.351562
202.101196	488.220001
207.667099	34574.351562
239.017593	374890.1875
240.029205	39844.371094
241.033401	79404.476562
266.002594	69448.023438
267.012299	369469.90625
267.047211	79923.132812
337.005402	40128.488281
350.121399	121178.703125
360.0466	7487345.0
361.054291	17276430.0
362.057495	573983.875
373.379395	43500.5
378.118195	122314.0
387.070007	301978.0
472.159607	13967340.0
473.162598	2580120.0
479.16861	52737.21875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116760
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5388 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116760
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116760
SCANS=1762
131.221405	36553.398438
136.129303	30951.880859
136.162994	32617.179688
173.497803	213831.40625
202.101395	491.440002
225.720306	48356.480469
239.017395	461331.0
241.033096	84716.15625
266.005493	86944.8125
267.01239	469708.3125
317.124298	60583.480469
331.104889	44768.949219
336.562012	54496.039062
350.121185	75024.828125
360.046692	8514988.0
360.12561	214623.40625
361.054291	18020170.0
361.134094	470622.40625
362.0578	658195.3125
378.11731	152839.703125
387.070007	258048.40625
472.159607	14850920.0
473.162811	2512093.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116762
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5388 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116762
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116762
SCANS=1763
202.101196	557.400024
232.613495	42711.328125
239.017395	498059.40625
241.034302	99924.257812
244.734207	46611.25
266.005096	51263.199219
267.012207	408373.09375
350.124207	116902.101562
352.139709	55074.539062
360.046692	8480865.0
361.054291	18754250.0
361.133911	478123.0
362.057709	753967.5
374.066315	55677.351562
378.116913	133832.59375
387.07019	288509.90625
465.641205	47714.609375
472.159485	14510400.0
473.162689	2737253.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116764
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5388 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116764
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116764
SCANS=1764
126.332298	22521.910156
134.325897	23424.169922
173.521194	105722.0
189.922104	35348.75
197.288498	29190.990234
202.101303	423.959991
227.073196	32594.289062
239.017303	429473.6875
240.029205	34725.101562
241.033401	103266.898438
241.360504	32936.449219
266.002899	52545.199219
267.012299	357906.59375
350.120789	95126.046875
360.0466	7381041.0
360.126495	183064.703125
361.054291	15946140.0
361.133698	400013.6875
362.057098	535603.5
374.063599	73994.421875
378.117493	84856.617188
387.070312	218071.59375
472.159607	13371530.0
473.162598	2595737.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116766
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5388 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116766
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116766
SCANS=1765
137.667496	34127.398438
139.208496	29795.740234
144.263199	27753.070312
144.574799	28596.740234
154.983307	36467.46875
197.229401	38908.199219
202.101501	510.26001
213.071198	47027.46875
213.479706	38433.371094
239.0177	383319.90625
241.034393	61781.621094
266.005707	52655.988281
267.012085	314661.3125
312.190796	45948.78125
315.960907	40362.519531
350.123901	118113.398438
360.0466	6560863.0
360.100891	216167.5
360.125397	162607.0
361.054291	14719570.0
361.133392	365496.6875
362.057709	646740.5
378.123505	87510.476562
387.070312	200901.5
426.769012	51115.738281
472.159302	11942960.0
473.162598	1925006.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116768
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5388 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116768
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116768
SCANS=1766
53.573101	47998.109375
65.9757	46351.710938
93.034401	556673.875
95.531799	46640.300781
173.504105	120294.101562
183.0271	106106.296875
211.022293	655760.375
212.029999	1134034.0
238.009094	62185.371094
239.016998	7065827.0
240.024597	5116955.0
240.054001	99070.78125
241.032303	3436799.0
242.036194	145524.40625
253.0336	121736.601562
254.041	86712.6875
266.003815	272158.40625
267.012207	2003398.0
267.046692	129224.203125
268.016296	66027.5
298.067505	50524.25
299.07251	68350.773438
303.048492	93911.453125
304.057709	105623.203125
305.023895	74666.851562
315.049591	66790.773438
316.056488	360075.6875
317.026703	55542.5
331.043396	463494.09375
332.051208	915636.0
333.057709	129506.601562
343.043915	552145.625
350.120911	100535.101562
351.735687	51921.390625
359.038696	469359.1875
360.0466	13139810.0
361.053802	7190302.0
362.057404	546258.625
374.060303	82702.648438
387.071411	89481.273438
433.142487	50756.191406
472.158508	11757820.0
473.161591	1079437.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116770
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5388 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116770
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116770
SCANS=1767
60.9282	55684.730469
60.9324	49856.039062
93.034401	670327.3125
183.026505	65104.078125
201.290207	66776.648438
202.871597	74848.21875
211.022202	687469.0
212.029907	954339.625
238.009598	122651.203125
239.016998	6914397.0
240.024597	5357405.0
241.032394	3530467.0
242.036194	84236.523438
253.031998	99556.609375
266.005005	238469.40625
267.012085	1998819.0
267.044708	79709.90625
268.015015	118793.398438
303.049103	78595.601562
315.048309	135571.40625
316.056488	223465.90625
331.042999	515472.6875
332.051208	1029910.0
333.057007	152177.203125
343.043213	530981.875
350.12381	81474.25
352.139191	113309.398438
359.038605	476349.3125
360.046509	13644630.0
361.053986	7856256.0
362.058411	414122.40625
374.061707	150804.296875
408.065704	65754.09375
466.554199	66954.039062
472.158508	15482980.0
473.161713	1501214.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116772
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5388 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116772
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116772
SCANS=1768
65.143997	69548.296875
93.0345	695936.8125
97.8368	69718.453125
183.026993	117888.0
187.386795	73212.226562
211.022293	708185.8125
212.029907	1291844.0
229.032898	94698.679688
238.008606	95659.523438
239.016998	7442990.0
240.024704	5559895.0
241.032196	3573141.0
242.036697	189346.40625
253.030701	92515.539062
254.040695	100522.0
265.029602	92025.289062
266.004395	338339.5
266.038086	99949.71875
267.012085	2131234.0
267.044586	119042.703125
268.017914	106676.296875
294.001404	84798.21875
303.047485	76599.476562
316.05661	246461.09375
331.04361	516388.59375
332.051208	1046971.0
332.588898	114437.796875
343.043396	662389.875
350.122589	97092.84375
352.138611	91333.671875
359.03891	529413.375
360.0466	12379770.0
361.053802	6415803.0
362.0578	434293.8125
374.062408	102252.898438
387.069397	101072.796875
404.002411	95243.8125
419.736206	94133.109375
472.158508	14098570.0
473.162506	1139273.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116774
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5388 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116774
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116774
SCANS=1769
53.762501	59085.089844
57.739498	52388.070312
58.827301	56295.960938
69.887802	61829.878906
85.095398	53880.808594
91.110497	56803.578125
93.034302	642754.0
174.0327	60491.390625
183.026794	87491.96875
190.007996	53364.738281
202.425293	54481.910156
211.022095	703518.875
212.029907	1067152.0
238.009201	80588.453125
239.016998	6917708.0
240.024597	5014879.0
240.053604	68578.609375
241.032394	3140625.0
242.036606	186556.203125
253.033798	74514.007812
263.752411	78510.992188
266.004913	194608.296875
266.036713	67261.976562
266.979492	118951.101562
267.012207	2050893.0
267.04361	117877.601562
268.015106	115093.296875
276.430511	64760.390625
303.044189	86146.179688
315.048096	69063.726562
316.057404	157120.796875
331.043793	515227.5
332.0513	926251.3125
333.05719	89787.9375
343.043488	644597.875
350.122589	88420.640625
359.03891	405458.6875
360.046814	13822740.0
361.054108	8120315.0
362.057709	457003.3125
374.062195	119180.703125
385.682098	57216.988281
387.069702	73140.492188
472.158813	12524660.0
473.161713	1208733.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116776
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5388 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116776
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116776
SCANS=1770
77.358803	70261.046875
93.034401	638792.125
141.057205	59823.730469
201.290298	67129.726562
211.022293	714473.8125
212.029999	1310633.0
239.016998	7054556.0
240.024506	5152516.0
241.032394	3303229.0
242.036499	95219.34375
253.034103	110076.796875
266.004486	327804.8125
267.012207	1892819.0
267.04541	120647.203125
268.017212	121847.101562
315.048187	119072.203125
316.056702	197396.90625
331.043396	516462.59375
332.051086	1070789.0
333.058594	127113.898438
343.042603	546064.5
350.122803	139982.59375
359.038605	524899.8125
360.046509	13765190.0
361.053802	7579769.0
362.057709	472322.3125
374.062012	138832.203125
387.071411	89759.796875
409.346588	74486.09375
472.158508	12674490.0
473.161591	1161964.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116778
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5388 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116778
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116778
SCANS=1771
173.482895	143623.296875
194.039093	59340.601562
201.071899	85799.640625
201.292007	104235.703125
202.871506	118470.5
239.017197	803724.875
241.033096	198416.40625
266.007812	161661.09375
267.012207	745887.125
274.35849	73401.0
350.121307	265790.1875
352.139191	86174.609375
360.046509	17722550.0
361.054108	39624432.0
362.05719	1052317.0
362.94751	74077.671875
374.061005	83900.507812
378.117004	239170.40625
387.070007	572035.3125
472.1586	34632792.0
473.161804	7335277.0
474.985107	96909.578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116780
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5388 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116780
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116780
SCANS=1772
161.784698	74806.726562
162.787796	70728.851562
201.291306	126167.398438
202.872101	152410.40625
239.017395	935282.625
241.033096	157904.90625
265.033813	74039.4375
266.005615	95625.242188
267.01239	736197.8125
350.122192	234477.796875
359.174713	114827.796875
360.047607	18898790.0
361.055115	41456920.0
362.058502	1021843.0
362.952515	121307.296875
378.118713	269041.6875
387.071014	602669.125
469.350311	86220.46875
472.160492	38437512.0
473.16391	8001640.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116783
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5388 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116783
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116783
SCANS=1773
126.465302	37789.371094
185.3853	44009.140625
201.289993	84090.59375
239.017395	822728.1875
241.033493	218654.40625
266.005096	64470.289062
267.012512	690383.375
280.023407	46540.019531
350.122101	190804.09375
352.138214	78959.132812
360.047607	15127720.0
361.055115	33994448.0
362.058411	442041.40625
362.949493	60824.390625
374.062897	82580.398438
378.117798	214543.59375
387.071198	660606.875
472.160492	31109680.0
473.163696	7002107.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116785
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5388 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116785
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116785
SCANS=1774
147.739594	50973.679688
162.890594	53057.839844
173.504807	136684.703125
185.182999	54961.441406
210.947906	63049.769531
239.017593	890878.3125
241.033401	220898.203125
266.004913	93185.09375
267.01239	791980.3125
322.0112	77317.84375
350.124298	226123.796875
352.142792	73181.132812
360.047607	16675580.0
361.055206	37246620.0
362.058014	704700.625
378.117706	324090.59375
387.071686	571046.875
420.158386	70959.273438
472.160492	33755580.0
473.163696	6797859.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116787
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5388 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116787
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116787
SCANS=1775
136.425507	32830.269531
159.870895	39413.46875
160.9832	37827.308594
161.265503	37270.21875
202.876801	45330.28125
239.017197	754381.3125
240.026596	68495.710938
241.033798	174665.796875
266.004211	64646.140625
267.01239	648201.5
350.123505	189521.40625
352.13739	66954.539062
360.047607	14994000.0
361.055115	32037270.0
362.058289	456492.1875
374.063812	83740.773438
378.118713	249026.59375
387.071289	601655.3125
472.160492	27826210.0
473.163696	6446486.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116789
PEPMASS=267.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Diethylstilbestrol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC/C(=C(/CC)\c1ccc(cc1)O)/c2ccc(cc2)O
INCHI=InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
INCHIAUX=RGLYKWWBQGJZGM-ISLYRVAYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116789
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116789
SCANS=1776
50.730301	3370.51001
69.053001	3861.340088
82.180099	3552.530029
93.034401	15897.129883
97.371201	4161.450195
100.9338	5676.290039
108.926102	3309.860107
114.951698	7236.040039
125.202698	3770.800049
142.947205	4750.660156
170.940399	3522.860107
208.051697	4143.810059
209.060501	12241.519531
220.062897	3773.23999
222.068604	23605.320312
223.074799	13172.839844
237.092697	25993.630859
251.108307	20657.349609
267.139008	112666.0
276.478912	3737.659912
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116791
PEPMASS=267.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Diethylstilbestrol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC/C(=C(/CC)\c1ccc(cc1)O)/c2ccc(cc2)O
INCHI=InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
INCHIAUX=RGLYKWWBQGJZGM-ISLYRVAYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116791
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116791
SCANS=1777
80.831497	3401.449951
93.034401	14233.30957
107.023499	3991.219971
109.274902	4398.580078
114.951897	6077.459961
131.051193	5029.060059
133.813995	3291.969971
136.1017	3857.530029
142.945999	5001.399902
180.198395	3546.48999
188.874298	3348.580078
198.937393	5244.02002
209.059799	13957.910156
222.068497	24361.490234
223.074493	15522.080078
236.085297	5621.720215
237.092194	30106.269531
238.099792	6378.759766
251.107697	22066.490234
267.139008	138818.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116793
PEPMASS=267.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Diethylstilbestrol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC/C(=C(/CC)\c1ccc(cc1)O)/c2ccc(cc2)O
INCHI=InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
INCHIAUX=RGLYKWWBQGJZGM-ISLYRVAYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116793
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116793
SCANS=1778
58.729198	3151.600098
87.308701	3516.379883
89.925903	3686.469971
93.034302	17452.25
100.9338	5200.52002
112.827904	3938.800049
114.952003	9393.490234
135.569794	3740.75
142.946396	6487.069824
154.933807	3818.469971
177.891098	3865.649902
209.059906	10283.160156
222.067902	28744.740234
223.074005	11703.769531
237.091995	26806.880859
238.098999	5015.290039
251.107697	26305.060547
267.138885	170199.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116795
PEPMASS=267.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Diethylstilbestrol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC/C(=C(/CC)\c1ccc(cc1)O)/c2ccc(cc2)O
INCHI=InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
INCHIAUX=RGLYKWWBQGJZGM-ISLYRVAYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116795
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116795
SCANS=1779
52.236698	3187.860107
57.4659	3162.860107
57.505501	3093.679932
58.2272	3416.219971
61.764099	3738.590088
93.034401	13727.19043
100.933296	3699.870117
110.943901	4231.830078
114.9515	4721.129883
142.947296	4513.390137
173.5168	8493.360352
209.060806	6950.109863
222.068497	20221.029297
223.0737	13290.44043
237.092499	23653.179688
251.107803	18565.349609
267.139008	120844.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116797
PEPMASS=267.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Diethylstilbestrol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC/C(=C(/CC)\c1ccc(cc1)O)/c2ccc(cc2)O
INCHI=InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
INCHIAUX=RGLYKWWBQGJZGM-ISLYRVAYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116797
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116797
SCANS=1780
74.344101	3627.899902
75.968803	3910.709961
78.493202	3337.780029
85.590302	3474.189941
93.034401	10081.320312
100.934097	6402.390137
110.943604	4323.129883
114.952103	6014.709961
142.946396	6439.100098
170.942001	5276.549805
173.517899	5365.939941
209.060898	6973.310059
222.067993	15127.730469
223.074493	7756.120117
237.092606	16888.619141
251.108307	12011.080078
267.139008	74018.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116798
PEPMASS=267.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Diethylstilbestrol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC/C(=C(/CC)\c1ccc(cc1)O)/c2ccc(cc2)O
INCHI=InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
INCHIAUX=RGLYKWWBQGJZGM-ISLYRVAYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116798
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116798
SCANS=1781
73.7118	3372.52002
76.724602	3785.110107
90.6922	4048.639893
93.034302	10061.700195
153.659698	3313.800049
173.094406	4421.790039
174.100006	4170.819824
198.919907	6022.169922
198.936707	13640.55957
209.060898	8172.399902
223.076202	23358.519531
237.091995	14479.450195
238.099701	39582.78125
251.108002	44364.980469
252.112793	29991.210938
267.139191	220367.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116800
PEPMASS=382.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Felodipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116800
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116800
SCANS=1782
54.737999	299220.0
63.321999	279901.09375
73.5429	273813.6875
87.8153	285150.0
133.053299	289737.59375
142.363403	302216.3125
144.961594	27161120.0
144.975906	1252462.0
144.981598	860754.3125
149.049103	676285.0
164.072693	348765.3125
171.882004	274055.5
178.088501	394536.90625
236.093002	8041841.0
241.031906	416007.8125
300.044312	420664.0
312.669189	313110.6875
314.061188	666061.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116802
PEPMASS=382.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Felodipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116802
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116802
SCANS=1783
51.198799	385598.0
70.239403	416958.3125
71.7267	340000.8125
144.961197	35139400.0
149.048401	663558.125
150.054306	364661.6875
164.071106	498134.40625
164.160507	455692.8125
173.493195	955657.875
175.105194	380823.6875
175.831299	385040.59375
236.093094	12429660.0
241.028397	583237.8125
300.044708	792304.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116804
PEPMASS=382.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Felodipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116804
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116804
SCANS=1784
50.383598	508618.8125
62.812099	437030.0
74.842201	428877.0
83.547798	456144.3125
127.114304	488648.8125
132.190598	438552.5
140.198807	428443.3125
144.961594	26563620.0
144.975494	1122525.0
164.072006	466406.5
236.092896	10022760.0
242.036407	481988.8125
309.050598	482702.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116806
PEPMASS=382.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Felodipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116806
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116806
SCANS=1785
54.588799	407520.0
61.077801	428495.3125
107.275597	390085.40625
144.9617	21618490.0
144.9758	903149.875
149.048004	737281.875
236.092896	7105669.0
241.029907	449833.09375
300.042908	929411.6875
375.016907	408940.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116808
PEPMASS=382.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Felodipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116808
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116808
SCANS=1786
69.507797	287263.6875
98.986702	314178.90625
144.961594	13660780.0
144.975601	538352.1875
149.049301	407780.0
162.286407	302570.3125
236.092896	4143584.0
245.992798	330688.0
300.048615	332993.59375
326.861908	345591.09375
390.198303	323112.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116810
PEPMASS=382.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Felodipine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116810
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116810
SCANS=1787
102.415901	46841.160156
114.781898	54500.011719
124.961403	64923.050781
136.4785	71921.453125
144.961594	7125352.0
144.975906	346624.3125
164.072098	150992.5
173.496796	331509.09375
178.088394	114899.398438
179.709396	87008.351562
192.104599	125988.203125
208.061493	697001.875
208.098099	534337.875
218.082901	143479.40625
221.070999	93142.90625
222.077103	378746.5
236.093002	57190248.0
237.096207	1321734.0
300.043701	12500450.0
300.086395	214477.796875
300.104797	237623.296875
301.047699	395334.6875
314.059387	5608915.0
315.064697	210935.90625
320.998199	145592.59375
336.020599	45767312.0
337.024109	882852.375
350.036194	26237420.0
351.039398	568376.875
371.816315	91883.382812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116812
PEPMASS=382.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Felodipine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116812
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116812
SCANS=1788
100.550003	248855.0
104.883102	234540.90625
105.221397	250270.203125
130.964996	338691.09375
144.961594	10047580.0
170.983002	329449.3125
172.556793	385452.8125
173.519104	887552.6875
174.430893	318067.6875
178.088394	387104.8125
196.077393	366123.59375
208.062607	975792.875
208.099304	678885.8125
236.093002	74193760.0
237.095795	1690073.0
294.866791	481883.09375
300.043793	15045260.0
314.059387	6623255.0
322.290985	469614.6875
336.020599	66894368.0
337.022308	1269603.0
350.036102	37553340.0
351.041595	746829.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116814
PEPMASS=382.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Felodipine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116814
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116814
SCANS=1789
102.223701	235761.703125
144.961594	6428439.0
173.4953	1033378.0
236.093002	48933020.0
237.097504	868140.1875
241.871094	427393.09375
300.043793	9405341.0
314.059387	3549264.0
336.020599	42169312.0
337.0224	703486.375
350.036194	23878170.0
351.040894	859890.875
388.194	581550.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116817
PEPMASS=382.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Felodipine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116817
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116817
SCANS=1790
101.250397	204218.296875
122.341003	210372.40625
135.207397	216952.296875
141.626007	254370.09375
144.9617	2032173.0
147.672104	228508.09375
173.518005	1321241.0
178.360992	256973.40625
236.092896	14591880.0
236.121506	434827.3125
239.502106	331821.09375
300.043915	2442461.0
314.058685	1291304.0
336.020691	13185370.0
350.036011	6354994.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116819
PEPMASS=382.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Felodipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116819
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116819
SCANS=1791
50.3092	40314.820312
50.492401	40011.199219
59.013599	43457.28125
59.868	39107.699219
60.020599	35745.761719
61.0294	45209.410156
63.086498	47707.980469
72.9366	51782.160156
86.401299	44535.058594
104.0504	119683.203125
105.058197	459826.3125
106.065903	128041.796875
118.066101	39306.640625
129.126205	49081.539062
131.037994	56616.820312
133.052399	54695.859375
134.060806	78309.8125
144.961502	67351552.0
145.964905	945240.625
148.039902	182351.59375
149.048004	1090884.0
150.055603	499208.90625
160.076599	178280.59375
162.056198	281081.6875
163.063995	761463.3125
164.071503	639319.125
166.087296	110768.203125
176.070099	82985.867188
177.079498	287633.90625
178.087097	521496.6875
190.050293	179043.09375
192.029999	54385.820312
192.103104	116386.203125
204.066101	81374.523438
207.053604	537214.125
208.061493	302726.1875
208.098206	231002.5
221.069397	239308.296875
222.076508	159001.09375
226.955307	40658.589844
236.092697	19902860.0
237.095901	530467.875
241.0298	1028470.0
242.036896	116372.796875
260.003815	46711.800781
261.982513	87872.921875
300.043488	1799704.0
314.058685	718075.3125
320.996094	249450.40625
335.013397	171055.203125
336.020386	600979.875
350.035706	238046.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116821
PEPMASS=382.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Felodipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116821
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116821
SCANS=1792
61.5583	370874.90625
62.490398	357127.6875
73.853699	323074.40625
102.2145	319755.59375
105.058197	436557.6875
108.623398	397298.8125
144.9617	44511740.0
145.965103	793846.5
149.048798	578133.375
150.673798	397862.3125
163.063293	321568.5
164.070999	533281.3125
166.764206	323819.90625
236.092804	12587740.0
241.030899	633087.125
293.725403	334184.59375
300.044403	1206973.0
314.058899	656819.375
336.019592	746921.1875
350.029694	392652.09375
357.488312	356807.8125
374.717102	322134.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116823
PEPMASS=382.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Felodipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116823
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116823
SCANS=1793
50.478699	332853.1875
77.723701	390900.6875
121.079399	341007.09375
144.961502	25051920.0
145.964706	366457.90625
149.048904	359754.59375
163.064102	543067.8125
164.071396	434256.6875
174.055298	282042.0
236.092804	8047020.0
241.030701	566693.875
263.786896	318212.90625
300.044495	833040.5
314.060303	447196.3125
336.01709	324771.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116826
PEPMASS=382.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Felodipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2cccc(c2Cl)Cl)C(=O)OC)C)C
INCHI=InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
INCHIAUX=RZTAMFZIAATZDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116826
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116826
SCANS=1794
52.462101	128839.898438
54.622601	159721.0
74.529701	153856.296875
80.069901	140377.796875
102.532303	158190.59375
104.269096	151729.90625
144.961594	18237940.0
145.965302	370063.90625
149.048706	287941.40625
150.055206	213324.09375
163.063705	253034.0
164.072006	282596.3125
178.0867	182063.09375
201.290695	198286.796875
205.162003	133967.796875
207.054703	181583.5
236.065994	308211.0
236.092697	5144025.0
237.095093	193507.09375
241.031204	260210.703125
300.044189	609042.125
314.059296	292851.40625
328.235413	143144.90625
336.020294	357306.3125
350.037292	198028.796875
382.062012	236601.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116828
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Avapro - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116828
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116828
SCANS=1795
52.124401	152422.296875
82.066002	640015.875
92.050797	294882.90625
92.237	165880.203125
95.024803	504048.09375
97.582497	148491.59375
121.040604	1321269.0
122.673798	164357.09375
123.583298	143720.203125
135.055893	149163.59375
138.079697	1956249.0
139.087494	773132.125
147.9048	162298.09375
151.087494	843909.125
154.362106	152376.0
163.087601	215189.203125
164.095505	4193791.0
175.1241	585983.875
177.070908	618635.1875
192.744507	140321.40625
193.134598	87116392.0
193.155899	2900648.0
193.1651	2642007.0
194.137802	1604531.0
195.081696	1368330.0
202.789993	147018.59375
287.157593	264303.09375
311.751007	160556.703125
353.200195	191705.796875
374.805206	151051.59375
399.220215	1489379.0
400.225311	164827.796875
427.225586	7150729.0
428.23111	358281.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116830
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Avapro - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116830
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116830
SCANS=1796
54.869701	165408.796875
56.143902	198903.40625
65.0187	221290.59375
81.083801	249950.796875
82.066101	609172.125
92.0513	190795.796875
93.3853	172199.90625
95.025299	383576.40625
110.061501	297442.59375
115.590797	181852.296875
121.040604	1001154.0
134.736404	172659.203125
138.079803	1800610.0
139.087906	399581.0
149.951706	186271.296875
151.087296	657000.3125
153.306793	244474.0
161.877899	219504.703125
162.254898	188561.90625
164.095596	4048999.0
173.496597	1693286.0
175.123795	595607.375
177.072098	463936.6875
193.134598	82855696.0
193.155899	2946603.0
193.1651	2693692.0
194.137299	1294963.0
195.081406	1143865.0
220.543503	185448.0
262.033112	186397.796875
287.15741	371629.09375
346.587097	212244.59375
385.627106	199065.703125
399.220093	1512647.0
427.225494	7490267.0
428.230499	341921.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116833
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Avapro - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116833
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116833
SCANS=1797
50.7206	148756.40625
61.706402	184283.5
75.636597	174085.59375
75.641899	166093.09375
82.066101	626138.3125
92.050797	298211.09375
95.025803	426953.3125
110.060898	254007.703125
121.040604	1310457.0
125.524902	193669.296875
138.079803	2333694.0
139.087601	865294.1875
151.087494	944241.625
163.088806	217172.59375
164.095596	4404353.0
175.124496	656924.6875
177.071396	511395.40625
193.134598	90926896.0
193.156097	2950166.0
193.165207	3013082.0
194.137497	1809371.0
195.081894	1258439.0
219.614395	166153.09375
287.156494	343782.90625
396.895294	194121.203125
399.220093	1556530.0
427.225708	8912711.0
428.233795	444512.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116835
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Avapro - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116835
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116835
SCANS=1798
64.764801	145668.703125
66.5933	144291.5
82.066002	509175.5
82.070999	170619.0
92.050903	291231.90625
95.024902	506854.1875
110.061699	233423.796875
121.040703	1421299.0
134.858704	162472.796875
138.079697	2419566.0
139.087494	748567.875
151.087708	682014.375
151.099594	169806.296875
163.087708	197123.90625
164.095505	4636819.0
164.112	255088.296875
165.884399	156066.40625
173.497604	1621477.0
175.124496	745643.875
175.139999	169977.5
177.071106	405886.5
184.005203	143807.0
193.134598	96600480.0
193.156006	3267141.0
193.1651	2943314.0
194.137604	1903418.0
195.081604	1559682.0
241.929703	176115.203125
287.156097	514922.0
353.198212	168169.5
371.212799	266988.0
399.219299	1616482.0
427.2258	7947642.0
428.231506	267680.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116838
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Avapro - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116838
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116838
SCANS=1799
69.912598	153523.296875
72.302803	142130.796875
80.685898	157456.796875
82.066101	506078.0
82.071098	177777.59375
92.050903	298066.8125
95.0252	419530.59375
121.040703	1313098.0
136.063599	185238.0
138.079803	2357901.0
139.087708	751021.1875
151.087494	684181.375
163.088394	148420.0
164.095596	4457475.0
164.112701	192714.09375
173.496399	1324546.0
175.124298	678891.375
177.070908	542271.625
193.134705	89187616.0
193.156006	3138373.0
193.165207	2945641.0
194.137894	1749527.0
195.081497	1450589.0
199.623199	169835.90625
287.155792	326576.90625
371.217194	217554.796875
399.219788	1553917.0
427.226013	7683949.0
428.226288	437642.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116840
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Avapro - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116840
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116840
SCANS=1800
122.605598	100000.703125
122.672798	113951.796875
138.080093	318823.90625
153.631607	117342.898438
164.095596	650057.875
173.495193	655388.875
177.072006	283916.0
193.134598	66354500.0
193.165405	2014253.0
194.137695	1886096.0
195.081497	712705.375
260.144714	170333.203125
271.633392	150943.203125
287.156097	1989962.0
288.141693	361811.40625
343.217407	177616.0
353.203186	1024982.0
371.213501	4241589.0
372.218597	169335.09375
399.219696	56764420.0
400.222687	3697145.0
401.602203	171928.203125
427.224609	350584.0
428.228088	493771.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116842
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Avapro - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116842
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116842
SCANS=1801
115.970901	107911.898438
120.711502	107963.101562
138.080307	264950.5
151.088699	184770.5
158.770493	151560.09375
164.095093	759909.8125
173.519196	1099543.0
175.124496	248017.796875
177.071304	243728.296875
191.120697	175968.90625
193.134705	71034040.0
193.165207	2018157.0
194.137695	1711939.0
195.081802	638394.125
240.968201	173617.59375
259.135712	282384.0
260.145294	501147.6875
265.32901	145806.296875
287.155792	2539343.0
288.140289	223932.40625
328.204895	258776.203125
343.611908	164332.796875
353.203003	1545360.0
370.205292	172097.796875
371.213898	4553795.0
372.219391	253636.296875
389.230591	169829.296875
398.754486	183296.796875
399.219788	62525140.0
400.223114	3509578.0
427.226807	385752.8125
428.230103	555911.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116844
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Avapro - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116844
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116844
SCANS=1802
120.052002	119855.101562
122.292801	124291.601562
130.730804	146432.09375
138.079895	165739.5
164.095703	637055.3125
173.493896	627429.1875
175.124802	291070.09375
177.071899	266478.90625
193.134598	67907856.0
193.165207	2068598.0
194.137695	1734876.0
195.081894	844837.125
259.138	275622.40625
260.145691	284502.1875
287.155914	2264861.0
353.202911	1153378.0
354.206696	208945.296875
371.213898	3737407.0
399.219696	57599500.0
400.222809	3593411.0
427.227112	401264.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116847
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Avapro - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116847
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116847
SCANS=1803
115.144302	120147.601562
138.0802	288471.09375
151.088593	214431.59375
162.517197	130349.703125
164.095703	550831.6875
175.124893	324801.0
185.568802	138418.09375
193.134705	76981528.0
193.165207	2224997.0
194.138	2027084.0
195.081696	881412.375
216.394196	158427.40625
259.136902	340621.1875
260.145203	482069.3125
287.155792	2317861.0
288.139404	421057.5
306.570801	150165.203125
353.203186	1515237.0
370.206787	190477.40625
371.213593	4757318.0
372.219788	199516.796875
399.219788	65512088.0
400.2229	3983016.0
427.226013	644499.6875
428.226593	484191.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116849
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Avapro - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116849
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116849
SCANS=1804
122.495399	133874.40625
125.764999	115807.296875
129.370407	138198.296875
133.184799	121858.203125
134.070908	141959.5
138.0802	169275.09375
151.087601	134483.796875
156.588303	133538.40625
164.095001	669976.875
173.518707	1300953.0
175.125305	247530.203125
177.070908	238158.796875
193.134705	69792400.0
193.165298	2042143.0
194.137695	1641705.0
195.081802	788865.3125
212.569	179476.90625
213.027206	163626.296875
259.138092	185850.5
260.145508	252712.40625
274.110291	178319.09375
287.155792	1752654.0
288.139709	235850.203125
328.208893	278780.0
342.0401	168230.296875
353.202911	1361112.0
371.167297	196160.703125
371.213806	4394112.0
399.219696	58714720.0
400.222809	3575447.0
427.2276	312656.0
428.226807	296137.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116851
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Avapro - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116851
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116851
SCANS=1805
80.050201	443270.1875
82.066101	1901792.0
90.165703	275885.59375
92.0504	760553.3125
95.024902	867421.1875
110.061302	777860.625
121.040604	2655699.0
136.064194	416099.0
138.079895	5042713.0
139.087402	1587764.0
151.087494	1843750.0
164.095596	11429300.0
175.123703	1309665.0
177.070694	1106273.0
192.397293	770556.6875
193.134506	251464304.0
193.875397	560968.8125
194.137894	5196674.0
195.081497	3501682.0
202.871704	323260.8125
287.155396	1528554.0
353.203003	1090699.0
371.214996	1106194.0
399.219086	11921980.0
400.219696	511012.40625
427.224915	63688952.0
428.227509	3260930.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116854
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Avapro - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116854
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116854
SCANS=1806
59.905602	316196.09375
80.050598	477836.8125
82.066002	1765222.0
92.050598	1034994.0
95.024803	973942.875
110.060898	912389.5
119.4319	370161.0
121.040703	2793146.0
136.063705	528574.3125
138.079803	4962233.0
139.087494	2087218.0
151.087601	1661626.0
164.095596	10902460.0
165.102203	497067.40625
175.123703	1979440.0
177.071106	916513.1875
190.067093	335280.1875
193.134506	286759296.0
193.873596	330025.1875
194.137802	7066648.0
195.081299	3883003.0
246.128906	384758.59375
287.155304	1602415.0
353.201385	1102973.0
371.212891	1445026.0
399.219086	11247600.0
400.221588	449576.8125
427.225098	67251120.0
428.22821	3335347.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116856
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Avapro - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116856
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116856
SCANS=1807
50.7159	305235.3125
50.899799	275661.6875
80.050301	461192.40625
82.066002	2102886.0
88.7258	384118.1875
91.007004	312644.8125
92.0504	1084282.0
95.024803	992601.375
106.288101	322934.1875
110.061203	526098.875
119.457199	301691.40625
121.040703	3202998.0
136.063705	512813.09375
138.079803	5922874.0
139.087494	2096163.0
146.912994	292798.1875
151.087494	1947442.0
164.095596	13422770.0
175.123795	1716555.0
177.070602	1222229.0
192.082596	353612.40625
193.134506	275513504.0
193.874695	436139.59375
194.137802	6241389.0
195.081299	3587020.0
201.290497	398764.09375
246.128296	514909.59375
287.155609	1540151.0
353.202393	974444.5
371.213593	1150334.0
399.219086	10772210.0
400.222107	756436.6875
427.225006	52272420.0
428.228607	2656978.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116858
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Avapro - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116858
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116858
SCANS=1808
51.174198	339141.59375
56.8181	387450.6875
61.767502	429190.09375
80.050301	525044.625
82.066002	1836103.0
92.050598	740402.375
95.024902	889510.375
103.948997	344595.59375
110.060898	509693.09375
121.040604	2324290.0
138.079895	4659837.0
139.087601	1476239.0
151.087601	1753938.0
163.086395	459280.1875
164.095596	9780284.0
173.4841	625210.875
175.123993	1937151.0
177.071106	1246659.0
193.134506	262403904.0
194.137604	6197783.0
195.081497	4084619.0
260.145508	531121.3125
287.155304	1817043.0
320.817291	325887.90625
333.031006	376953.3125
353.2034	946436.1875
371.215515	1113319.0
399.219208	12734080.0
400.22229	548121.0
427.225098	64613000.0
428.227814	3544934.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116860
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Avapro - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116860
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116860
SCANS=1809
66.255501	333958.5
82.065903	831385.875
92.050598	650805.625
95.025101	777503.0
121.040703	1345775.0
128.7379	343202.90625
136.373596	393695.3125
138.079803	2296552.0
139.087494	814741.375
151.087799	1114537.0
164.095596	5223015.0
164.110001	585067.375
175.123795	605798.875
177.070999	996170.125
193.134598	156036096.0
193.876999	338095.09375
194.137894	3776584.0
195.081604	1783837.0
201.071503	453812.40625
201.2892	612970.875
202.872498	773998.3125
287.155914	979808.3125
353.203491	590859.8125
371.214905	696282.375
389.81189	442801.90625
397.543213	387109.8125
399.219208	7290085.0
400.220001	865187.375
404.961395	395150.8125
427.225189	32737840.0
428.227814	3486924.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116862
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Avapro - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116862
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116862
SCANS=1810
121.040298	116283.296875
121.716499	79332.789062
138.079895	485685.5
151.088104	307879.59375
164.095703	1365095.0
175.1241	468176.5
177.070908	623650.875
191.119797	255249.09375
192.397705	249482.40625
193.134506	147595008.0
193.875793	244092.59375
195.081604	1820941.0
201.290405	187530.296875
206.557999	116195.0
246.129196	171213.703125
259.136597	632307.8125
260.144501	697480.3125
284.975403	137976.09375
287.155914	5011342.0
288.140106	894719.1875
326.194611	163035.40625
328.207306	321537.90625
343.215515	272667.09375
353.203491	3452803.0
370.2052	424690.6875
371.214203	9759527.0
397.031403	226124.5
399.220306	136627600.0
401.4263	182093.09375
427.226715	10968530.0
428.229706	29619860.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116864
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Avapro - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116864
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116864
SCANS=1811
114.203102	184023.703125
119.894402	204140.5
138.0802	503649.8125
151.088394	312866.09375
153.8013	268266.0
160.3535	283818.09375
162.017899	259470.703125
164.095398	1643651.0
165.916199	302199.3125
175.124405	574852.0
177.071198	408647.59375
192.3983	549575.0
193.134598	186082496.0
193.876205	421498.90625
194.137894	3657745.0
195.081696	1427661.0
201.072006	430127.8125
201.289795	699524.5
202.872604	825207.8125
246.130707	391952.59375
259.136993	726397.875
260.144012	851307.375
287.155609	5662235.0
288.140198	703898.8125
343.21759	425590.59375
353.203308	3454377.0
370.205811	589281.8125
371.214111	12412800.0
371.267914	653354.3125
372.213806	393386.8125
399.220398	176803200.0
400.223511	8900906.0
401.427704	585977.125
427.226288	2610326.0
428.229309	6872832.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116865
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Avapro - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116865
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116865
SCANS=1812
138.079697	519160.09375
146.6689	292617.59375
161.810806	316424.09375
164.095703	1593739.0
175.1241	563384.1875
177.071198	909884.3125
181.482498	441585.59375
185.705994	281261.40625
192.397293	370547.59375
193.134598	185283296.0
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201.2892	794739.625
202.873596	777007.875
257.260193	385296.09375
259.13559	487613.90625
260.144989	1013392.0
282.454102	430263.1875
287.155914	5221373.0
288.139099	766323.375
299.032288	376848.59375
353.203796	3979059.0
370.206604	497101.3125
371.214203	12044620.0
372.21579	585360.625
399.220306	177624800.0
400.223114	11350100.0
427.227814	1857074.0
428.229095	5281053.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116867
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Avapro - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116867
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116867
SCANS=1813
112.067101	291664.90625
126.3172	253143.5
129.831299	419154.5
136.898895	321393.1875
153.480804	335501.0
193.134598	43965248.0
194.138	1380686.0
201.071701	622712.3125
201.289795	829331.1875
202.872696	630908.125
287.157013	971913.125
296.348602	428682.09375
353.20401	785532.625
368.655792	430714.0
371.213989	3427980.0
399.220398	43050048.0
400.223511	3159703.0
427.226593	428899.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116869
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Avapro - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116869
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116869
SCANS=1814
150.712006	86193.453125
173.505798	129261.601562
193.134598	11778610.0
194.138199	356095.0
195.082199	110509.203125
201.291	155477.796875
202.872803	142022.09375
219.389694	96526.882812
268.248688	91627.757812
287.156097	342382.3125
288.142303	90073.117188
353.20459	200468.703125
371.213806	836019.375
395.860992	96434.007812
399.220398	11044000.0
400.223114	1092838.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116872
PEPMASS=445.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Olmesartan medoxomil - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
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INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116872
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116872
SCANS=1815
57.034401	235324.203125
60.671101	81252.0
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100.271698	81807.882812
107.3293	108451.203125
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110.080803	89320.257812
120.069099	2297125.0
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133.077301	171332.40625
149.1082	47409360.0
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150.111404	359490.6875
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167.118896	21362740.0
167.136505	848617.1875
167.143997	656846.875
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177.071106	171090.296875
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179.086807	393728.8125
190.066299	692483.3125
192.082993	152081.703125
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195.081406	388297.59375
206.086197	118875.5
216.081299	123911.398438
218.097305	455028.09375
243.091507	126093.101562
252.470093	95652.296875
285.141205	86464.546875
287.155914	532355.0
315.161102	492095.40625
343.167694	436463.5
373.203613	888206.125
383.199707	461185.0
401.210297	4566293.0
445.139893	127287.703125
445.199707	1627776.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116874
PEPMASS=445.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Olmesartan medoxomil - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116874
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116874
SCANS=1816
57.0345	282171.5
57.037498	113812.101562
60.3713	122136.296875
65.014503	118669.5
80.037804	1183113.0
83.183998	126010.398438
109.077003	10701660.0
109.086403	731336.625
109.089897	364196.90625
120.069199	2474316.0
121.0774	252023.296875
149.108307	52547440.0
149.123001	2534537.0
149.128906	1641088.0
150.112	344279.1875
151.087494	1338612.0
157.660004	127315.5
165.071106	731628.1875
167.118896	23016210.0
167.136597	913512.125
167.1436	688754.625
168.123093	154828.296875
173.519806	447180.3125
177.071594	189679.0
178.078598	1216571.0
179.0867	555926.875
190.066299	888921.3125
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203.654694	149169.59375
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243.093903	199607.0
258.879913	147743.703125
287.155914	596612.375
315.161285	641287.6875
343.168793	568086.125
373.204193	970512.6875
383.198608	597734.8125
401.210205	5970598.0
445.199493	1991363.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116876
PEPMASS=445.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Olmesartan medoxomil - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116876
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116876
SCANS=1817
57.034599	195294.40625
61.8148	130446.601562
73.054398	145242.796875
80.037697	1070855.0
89.789001	118785.398438
109.077003	8689032.0
109.086304	624211.0
120.069099	1721845.0
121.077698	181446.796875
141.984695	166649.5
149.108307	44715032.0
149.123001	2234811.0
149.128998	1476032.0
150.111404	394977.09375
151.087708	827323.375
156.959106	157321.703125
165.070801	542556.125
167.118896	19844910.0
167.136597	790849.375
167.143707	569618.875
168.122498	221949.5
178.078796	1512473.0
179.086594	483540.5
190.066299	755792.6875
195.082001	281003.09375
216.082596	133681.796875
218.097397	636160.8125
257.110413	189267.796875
287.155609	565665.125
315.161285	548120.8125
343.167786	550497.8125
373.20401	1035512.0
383.200806	475694.59375
401.210297	4679066.0
406.80011	129363.601562
445.200409	1637385.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116878
PEPMASS=445.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Olmesartan medoxomil - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116878
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116878
SCANS=1818
65.426201	88670.90625
66.898102	100230.398438
80.037804	659383.125
109.077003	6917421.0
109.086403	484789.1875
116.299797	93548.3125
120.069199	1483663.0
121.0774	209435.90625
149.108307	33800700.0
149.123001	1615278.0
149.128998	1169733.0
150.111893	236526.09375
151.087601	695340.5
165.070801	503817.6875
167.118896	15404470.0
167.143799	467601.59375
173.520004	198104.90625
177.071503	141750.0
178.078903	911810.375
179.0867	317365.6875
190.066193	461795.3125
192.082794	179155.296875
195.081894	260250.40625
206.086304	108005.601562
216.082504	111453.398438
218.097794	395327.6875
239.125397	90661.96875
250.669907	94794.9375
287.156006	413857.90625
315.161896	371310.90625
343.167114	311352.0
373.203705	575448.875
383.200714	307340.09375
401.210205	3304029.0
445.199493	990725.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116880
PEPMASS=445.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Olmesartan medoxomil - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116880
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116880
SCANS=1819
50.721802	79578.203125
54.346901	91086.929688
67.183403	85358.523438
80.037697	435597.09375
94.5746	82654.0
97.055298	97511.492188
109.077003	4061094.0
109.086403	274850.59375
120.069099	963963.5
141.706406	84993.992188
149.1082	20265470.0
149.123001	1013227.0
149.128906	659956.3125
150.112106	216745.203125
151.087601	331117.3125
165.070602	344186.0
167.118896	9143883.0
167.136703	397063.09375
167.144196	256206.40625
178.078903	468303.3125
179.087006	145851.296875
184.711807	83514.117188
184.730606	90417.4375
190.066803	218373.703125
195.082596	114937.5
202.428497	112746.0
218.097397	333384.90625
262.646393	97765.0
272.129211	105762.398438
287.156799	270248.0
315.164001	198148.09375
343.169708	213415.09375
352.245392	89149.28125
373.20459	412790.0
383.200104	155460.90625
401.210114	1886453.0
445.200012	756580.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116882
PEPMASS=445.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Olmesartan medoxomil - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116882
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116882
SCANS=1820
149.108505	922845.875
149.122696	35091.96875
149.129196	32315.140625
150.113007	8025.100098
151.091797	13720.730469
165.070801	14286.179688
167.118805	1721798.0
167.136398	53783.5
167.143799	53597.710938
168.121994	16262.019531
179.086105	10004.820312
195.082199	7476.359863
207.094498	5196.339844
211.1091	8062.100098
218.099503	5715.509766
287.155914	45568.789062
315.161804	183887.5
327.186798	14038.929688
329.16571	18360.849609
343.168091	431729.8125
344.169098	12687.929688
345.198303	13189.80957
355.19339	210694.90625
358.193512	18705.949219
373.203888	2480707.0
374.207397	49416.941406
383.199402	3338211.0
384.202393	140129.59375
388.181305	7361.379883
400.205414	8349.820312
401.2099	21762330.0
402.212585	854922.375
403.185486	7092.580078
417.144592	4691.509766
417.194489	58686.140625
418.196198	7811.350098
427.189606	256368.703125
428.1922	21389.839844
445.200195	1130369.0
446.2034	714677.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116884
PEPMASS=445.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Olmesartan medoxomil - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116884
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116884
SCANS=1821
121.803802	30630.849609
149.108902	1406299.0
162.505997	45973.089844
167.119003	3766575.0
168.122604	146487.40625
179.087097	42136.191406
188.240997	44503.570312
202.700104	44547.039062
221.138702	41835.140625
229.199493	46508.578125
287.157013	115396.101562
315.161713	140288.296875
343.168396	1251746.0
344.169312	106111.296875
345.201508	89088.992188
355.193207	343021.1875
373.204315	4781073.0
374.207489	400481.40625
383.199799	9135960.0
384.202515	501527.59375
401.210388	62867740.0
402.213196	3383336.0
417.194794	278877.8125
427.189911	781633.375
446.206085	124708.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116886
PEPMASS=445.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Olmesartan medoxomil - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116886
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116886
SCANS=1822
138.286301	114513.703125
149.099396	86140.53125
149.109299	800695.0
167.118896	2239579.0
172.697906	95699.390625
251.386307	105910.601562
298.507904	130139.703125
315.161987	122443.296875
343.16861	817440.375
355.194702	110202.398438
373.204193	3136968.0
374.205902	304035.59375
383.199799	8244481.0
384.202606	704565.3125
401.210388	66726280.0
402.213013	3902524.0
417.194	372690.6875
427.190094	1827271.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116888
PEPMASS=445.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Olmesartan medoxomil - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116888
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116888
SCANS=1823
123.952904	57187.179688
125.658798	63605.609375
127.5784	60060.878906
149.109406	230219.203125
152.299805	86052.453125
165.401703	81941.5625
167.118805	728551.1875
173.517593	447833.40625
343.168488	292567.0
373.203796	940303.375
383.199799	2596778.0
384.204315	156408.0
401.210388	20953410.0
402.213196	1133968.0
417.199005	115320.296875
427.190491	414200.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116890
PEPMASS=445.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Olmesartan medoxomil - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116890
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116890
SCANS=1824
127.494698	23524.900391
131.019196	28965.150391
137.357803	22411.560547
144.840698	27153.630859
149.109894	36854.589844
163.767593	25981.490234
167.119095	138060.40625
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226.138901	27718.380859
373.204407	143706.703125
383.199799	464377.5
384.205414	50696.5
401.21051	3525061.0
402.213989	232708.59375
427.190704	84552.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116893
PEPMASS=445.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Olmesartan medoxomil - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116893
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116893
SCANS=1825
57.0345	387256.8125
79.365196	88312.617188
80.037804	2028545.0
81.0457	221732.0
109.077103	14022200.0
110.080902	276403.8125
120.069199	2364438.0
121.077301	262521.09375
132.852493	100157.398438
148.999207	125524.703125
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150.111496	1471627.0
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168.122101	963957.3125
171.225494	103464.101562
173.485306	282681.6875
177.070297	147900.0
178.078598	1688724.0
179.085495	480393.6875
190.066101	949911.8125
191.086899	132385.5
192.081207	239254.0
193.077194	194264.203125
195.081299	519928.3125
201.071198	128941.898438
216.082108	126896.601562
218.097198	1015910.0
243.093002	204629.703125
285.140106	169661.296875
287.155396	1320530.0
288.160706	134161.90625
315.161591	1440960.0
316.15979	151027.0
343.167999	1491437.0
355.193512	297194.1875
358.191986	103609.796875
373.203705	3454946.0
374.208313	342182.3125
383.19931	1483827.0
401.209686	18298180.0
402.212097	1514546.0
445.199097	6626591.0
446.201996	678196.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116895
PEPMASS=445.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Olmesartan medoxomil - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116895
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116895
SCANS=1826
52.541801	112059.296875
54.011501	120826.703125
54.1413	109373.898438
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76.656097	108930.796875
80.037804	1275659.0
80.470901	119024.101562
82.374802	102716.601562
96.9021	132633.5
105.646599	110988.703125
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120.069099	2006223.0
121.077003	279520.3125
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165.070999	858815.5
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190.066101	870686.875
191.086197	162204.796875
192.082199	185686.703125
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206.085098	173920.203125
216.082108	150529.59375
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243.091293	253848.0
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315.161591	1178223.0
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343.167389	1692812.0
355.191803	233098.796875
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373.203796	3359123.0
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374.208313	300542.40625
383.199188	1708338.0
401.209595	16956010.0
402.211914	1118035.0
445.199188	6909510.0
446.204102	515493.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116897
PEPMASS=445.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Olmesartan medoxomil - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116897
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116897
SCANS=1827
57.0345	267267.1875
61.987999	126089.398438
62.5947	134400.90625
80.037903	1497267.0
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150.111801	1537409.0
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165.071106	799976.625
167.119003	28329090.0
168.122299	953560.1875
173.504105	344998.40625
177.070496	157642.09375
178.078705	1596464.0
179.086395	414960.3125
190.066299	943314.375
192.082001	235084.40625
193.077393	151263.09375
194.297897	131443.40625
195.081894	548508.8125
216.081299	263550.40625
218.097	923201.8125
243.092499	206991.203125
244.099701	236097.40625
272.131989	189753.59375
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374.75061	159203.09375
383.198792	1407633.0
384.201508	158980.203125
395.458313	128476.703125
401.209503	14937230.0
402.212097	1040218.0
445.1987	4969042.0
446.200104	552397.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116899
PEPMASS=445.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Olmesartan medoxomil - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116899
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116899
SCANS=1828
57.0345	298860.6875
58.2356	108993.0
68.0504	107260.601562
77.455803	101932.398438
80.037903	1651853.0
81.045898	194469.5
109.077103	13304010.0
110.080399	327919.90625
120.069199	2037362.0
121.077599	162607.59375
133.076996	127903.796875
149.108398	57506872.0
150.111603	1639786.0
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165.070999	977985.875
167.118896	31109450.0
168.122101	627703.875
173.485001	204849.0
177.071304	292529.5
178.078705	1605828.0
179.086594	338194.3125
190.066406	1159691.0
192.081604	337280.5
193.076706	293977.8125
194.392303	112335.398438
195.081604	640652.625
203.073898	107335.296875
206.085907	163862.90625
216.082199	243968.296875
218.097305	943816.3125
243.091797	243087.203125
244.099106	114158.0
285.141113	142943.40625
287.155701	1445834.0
315.161591	1451266.0
343.167999	1836513.0
355.192902	235465.0
358.192291	204596.90625
373.203796	3378669.0
374.205109	242484.59375
383.199188	1386486.0
401.209595	15947000.0
402.212799	1428045.0
445.198914	6126521.0
446.201904	616140.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116901
PEPMASS=445.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Olmesartan medoxomil - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116901
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116901
SCANS=1829
51.725601	111959.0
57.034302	326406.8125
63.6726	117115.203125
80.037804	1388540.0
81.045601	135008.703125
105.960602	111519.5
109.077103	11956140.0
110.080902	250989.5
120.069199	1717044.0
121.076698	250170.796875
149.108307	51775128.0
150.111496	1426572.0
151.087494	1051148.0
165.070908	698255.875
167.118896	29327730.0
168.122299	893527.375
172.714905	119435.101562
173.569702	141628.09375
177.070999	143140.5
178.078598	1554883.0
179.0858	358854.90625
190.065994	749582.375
192.081406	186070.296875
193.076797	341053.8125
195.081604	490705.0
202.870605	196291.296875
216.0802	161378.40625
218.097397	799173.8125
221.062805	164121.5
243.092697	240369.40625
250.574707	124114.898438
285.140808	205992.59375
287.155304	1117209.0
315.161591	1409480.0
320.040314	118156.398438
343.167908	1710202.0
344.172485	157127.90625
355.192413	239289.5
373.203705	3600818.0
374.207306	217731.203125
383.19931	1560906.0
401.209686	16683110.0
402.212708	1483122.0
445.199005	6309468.0
446.201996	394592.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116903
PEPMASS=445.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Olmesartan medoxomil - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116903
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116903
SCANS=1830
141.197296	147932.09375
149.108795	3539590.0
149.121704	184641.40625
153.451599	192483.40625
167.119003	9703859.0
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201.289307	379193.0
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282.059296	226387.796875
298.61731	197983.09375
315.160095	350752.09375
343.167603	3673055.0
345.199005	217578.0
355.193604	874605.8125
373.203613	14903050.0
374.20639	1226692.0
383.199188	38078192.0
384.202209	2653883.0
399.002808	673493.375
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402.212189	20081900.0
403.432312	706341.6875
417.19281	1587777.0
427.18869	6174988.0
428.194	313597.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116905
PEPMASS=445.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Olmesartan medoxomil - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116905
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116905
SCANS=1831
134.619995	201837.203125
149.096603	304873.59375
149.108795	3867862.0
167.119003	10201560.0
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201.290894	657654.1875
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287.15741	263471.5
315.162292	342476.6875
343.16861	4353922.0
344.17569	272547.09375
355.193787	1022288.0
363.982208	255948.90625
373.20459	14880560.0
374.207886	1327736.0
383.200409	41708688.0
384.203186	2570199.0
399.009003	993524.5
401.210999	333050304.0
402.213501	20398600.0
403.429993	747987.3125
417.194305	1696328.0
427.190094	7745228.0
428.191498	336442.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116908
PEPMASS=445.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Olmesartan medoxomil - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116908
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116908
SCANS=1832
149.108704	2948445.0
167.119095	7908212.0
201.2892	382529.3125
255.114594	313398.40625
343.167694	3570114.0
355.193909	546076.125
373.203705	12967310.0
374.208191	1096953.0
383.19931	36105180.0
384.202209	3631068.0
401.209686	282849888.0
402.212402	24272230.0
402.301605	465022.3125
417.194611	1421731.0
427.18869	6253669.0
428.188995	542340.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116911
PEPMASS=445.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Olmesartan medoxomil - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116911
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116911
SCANS=1833
136.539597	234755.40625
142.384094	239450.703125
149.108795	2101192.0
167.119003	6536288.0
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202.870605	308892.40625
315.162994	272064.0
343.16861	2902657.0
355.190887	524587.0
373.204712	9219200.0
374.209503	909294.0
383.200409	27548720.0
384.202911	2186223.0
401.210999	213808496.0
402.213593	15807030.0
417.195312	1062956.0
427.190186	5174046.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116914
PEPMASS=445.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Olmesartan medoxomil - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)C(=O)OCc5c(oc(=O)o5)C)C(C)(C)O
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116914
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116914
SCANS=1834
135.835693	143444.296875
149.108795	394255.90625
163.5634	121440.601562
167.119095	1233100.0
201.289597	284047.0
202.871902	312788.3125
343.167206	688211.0
344.769287	172159.703125
373.2034	1861777.0
383.143005	303528.1875
383.199188	5548839.0
384.203186	518833.3125
401.209686	44390920.0
402.212799	3372208.0
417.192413	251594.296875
419.149109	152753.203125
427.18869	970382.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116917
PEPMASS=478.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicardipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116917
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116917
SCANS=1835
65.126701	211766.59375
87.648003	169349.203125
92.026497	26688330.0
92.033798	2295106.0
92.037003	1009854.0
105.058403	274636.8125
106.066704	276787.6875
108.021797	329755.09375
122.024597	12130490.0
140.035507	381713.1875
149.048492	763120.5
149.0616	206790.59375
150.055893	1090641.0
162.055801	236471.40625
163.064804	335007.8125
164.071594	1928374.0
173.517303	1119065.0
190.052094	217366.296875
190.286102	203154.0
207.054901	315080.59375
208.061401	1184687.0
209.048096	256721.703125
221.070999	253251.40625
223.063507	257059.703125
224.071793	3606187.0
237.067795	412111.3125
239.046906	538736.375
251.060593	220195.703125
265.075012	687657.375
268.062195	720654.8125
295.072998	596420.125
298.061401	446197.6875
313.083099	1805792.0
355.166809	2732804.0
478.198608	3789382.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116919
PEPMASS=478.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicardipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116919
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116919
SCANS=1836
51.938801	137731.296875
74.487396	193290.40625
92.026497	25709420.0
92.033897	2277130.0
92.037102	904365.875
93.029701	206592.40625
105.058502	198953.796875
108.0224	305550.0
122.024597	12383710.0
140.035904	352717.3125
149.048294	993062.5
150.056	1236743.0
157.229507	169308.59375
163.064499	302162.59375
164.071594	1929714.0
173.498398	1111687.0
175.256897	149484.90625
206.062103	229920.5
207.053802	370188.5
208.061707	1279328.0
221.072006	236753.90625
224.071899	3539639.0
237.068893	209883.703125
239.047699	376850.8125
245.654602	181761.203125
251.059799	337458.3125
253.064804	210708.5
265.074097	725762.1875
268.062103	722281.3125
283.085693	306384.3125
295.072296	700959.1875
313.083893	1462862.0
355.166809	2635039.0
362.852509	175619.203125
478.198914	3635608.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116921
PEPMASS=478.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicardipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116921
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116921
SCANS=1837
53.966499	191479.796875
55.401501	176503.0
59.480099	192301.09375
67.503799	181382.40625
69.435799	221077.796875
77.852699	202746.5
92.026497	22959700.0
92.033897	2327948.0
92.037102	974965.875
105.058296	231397.40625
106.066902	326005.90625
122.024498	10021080.0
128.572906	180045.796875
140.035904	314225.8125
149.048203	676284.0
150.056	1034891.0
162.057205	292338.5
163.064407	447359.5
164.071594	1867491.0
164.396896	214444.40625
190.050598	210491.203125
206.062302	268918.0
207.053497	281050.3125
208.061493	1109645.0
223.065598	355862.1875
224.071701	2858793.0
239.046295	588431.8125
265.075104	622740.625
268.061707	709893.8125
295.075287	535360.375
298.059998	251921.296875
313.082489	1519162.0
355.166412	2144369.0
478.198486	3904109.0
479.198914	280509.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116923
PEPMASS=478.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicardipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116923
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116923
SCANS=1838
57.017601	169167.40625
61.571999	218915.296875
79.086197	178575.0
81.442497	195806.5
92.026497	22349090.0
92.033897	2038895.0
92.037201	828924.6875
102.322899	188959.59375
105.058502	225555.5
108.021599	282233.59375
122.024597	10290920.0
140.035904	245849.5
144.472595	195480.296875
148.041	203315.40625
149.048096	705184.8125
150.055695	1079873.0
162.055496	262208.3125
163.064407	438196.40625
164.071594	1811618.0
206.061798	390808.0
207.054199	388946.90625
208.0616	1142084.0
223.064896	276329.5
224.071899	3350312.0
239.046204	437480.0
253.063293	209604.59375
265.073792	524830.125
268.061188	644703.5
295.074707	472574.90625
298.059296	377394.59375
313.084015	1462867.0
355.166687	2424286.0
446.172485	307463.0
478.198486	3095075.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116925
PEPMASS=478.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicardipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116925
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116925
SCANS=1839
52.444698	147109.796875
54.1115	140096.5
76.512001	158724.296875
92.026497	21928300.0
92.033897	1929726.0
92.037003	813325.875
106.066299	290911.59375
108.021698	258811.296875
122.024597	10286720.0
149.047699	743735.625
150.055801	1065219.0
150.9832	187394.5
163.064606	388729.3125
163.483002	163448.203125
164.071503	1513909.0
168.387604	159400.0
173.495697	569844.625
180.2789	168586.296875
206.062897	178322.796875
207.053406	400159.1875
208.061798	1029079.0
218.656693	177083.59375
223.064301	438369.5
224.072006	3223160.0
237.069	291749.59375
239.046799	684523.125
251.060699	186158.90625
265.074585	729109.3125
268.06131	1036756.0
295.073486	721143.8125
298.059814	318636.09375
313.083496	1552951.0
355.166901	2218054.0
378.280914	185136.203125
478.198608	3402202.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116927
PEPMASS=478.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicardipine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116927
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116927
SCANS=1840
150.056396	180984.90625
162.898499	128573.703125
164.071701	528321.875
173.496796	595237.3125
192.067596	202486.296875
208.0616	2294389.0
209.070496	155263.5
224.071793	12937370.0
225.074707	726661.375
237.0672	876862.875
251.058807	1455825.0
254.071793	160082.0
264.055695	183574.296875
265.0737	1516162.0
266.080902	221110.0
267.078003	157070.203125
268.061707	7596133.0
269.06601	282003.59375
280.051514	201125.703125
281.061707	236461.0
282.077911	227664.40625
283.084412	1129557.0
295.072906	14599470.0
296.076385	857000.8125
298.060089	1777407.0
299.0672	208927.40625
313.083588	22316430.0
314.087585	1284116.0
315.098206	193867.796875
341.150208	220357.203125
355.166901	34799540.0
356.17041	2458397.0
416.174988	590381.5
428.162598	3120573.0
429.167694	400744.40625
431.149902	1241377.0
446.173309	13185800.0
447.17691	1203566.0
479.203003	619894.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116929
PEPMASS=478.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicardipine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116929
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116929
SCANS=1841
141.260193	157920.0
150.056	309764.8125
151.546097	161041.09375
164.072296	447952.09375
178.235107	186060.203125
196.954605	160370.296875
208.061493	2257058.0
224.071793	10775040.0
225.074707	491479.6875
228.307495	184341.40625
236.058701	211633.59375
237.067505	803003.0
239.082397	189136.40625
243.421005	178572.5
251.058807	1469499.0
253.064102	249877.296875
264.054108	471833.3125
265.073914	1285172.0
266.080811	258087.40625
268.061798	7071788.0
269.063995	329365.90625
280.049988	235909.296875
281.061615	195878.203125
282.077789	287499.40625
283.084686	930919.375
295.072906	13514230.0
296.076599	711073.8125
298.060089	1590119.0
299.069092	240817.5
313.083588	20827370.0
314.087891	1063011.0
341.152008	414403.6875
355.166901	32626530.0
356.170685	2155005.0
416.175598	653706.5
428.162598	2497530.0
431.150085	992026.8125
436.549988	193841.0
446.173187	12390840.0
447.175812	1078046.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116931
PEPMASS=478.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicardipine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116931
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116931
SCANS=1842
132.741501	162080.296875
135.241898	150160.203125
150.056107	370376.40625
154.0439	150175.296875
164.072098	439590.09375
176.0392	164238.296875
196.782394	201041.5
208.0616	1626916.0
222.044403	192044.59375
224.071899	10910910.0
225.074905	564579.3125
237.067307	782154.3125
251.059006	1165676.0
264.053802	283314.3125
265.074493	1259320.0
266.080688	237708.796875
268.061798	6587207.0
269.064392	258390.5
281.065613	162124.796875
282.078491	230630.5
283.084412	1085206.0
285.29071	180016.203125
295.072906	11774230.0
296.076385	687115.8125
298.060089	1849540.0
313.083588	20653760.0
314.087799	1338929.0
355.166901	31030220.0
356.132507	224672.796875
356.170685	2248959.0
416.174805	602181.1875
428.11319	213612.796875
428.162415	2831273.0
431.149292	1196519.0
446.173401	11519060.0
447.1763	964222.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116934
PEPMASS=478.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicardipine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116934
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116934
SCANS=1843
134.925598	126543.101562
135.882797	117914.796875
149.048294	158714.0
164.071106	476401.3125
184.128006	144000.703125
184.415405	129867.296875
192.066406	182857.09375
208.0616	1434455.0
219.114197	174818.203125
224.071899	10387410.0
225.074997	415166.40625
230.437393	147359.90625
237.067596	741485.1875
251.058701	1125503.0
252.584	158680.203125
253.060303	170021.5
255.093201	194746.40625
264.05249	186227.90625
265.074097	1251782.0
268.062012	5600423.0
269.065002	330564.09375
281.06131	132826.203125
282.077911	350759.8125
283.085114	806825.125
295.072998	11911960.0
296.075897	545558.125
298.060394	1436395.0
313.08371	18584600.0
314.087494	1021182.0
318.745911	153467.203125
341.150787	248160.09375
354.587891	192128.0
355.166992	25499280.0
356.170013	1814878.0
415.452911	171083.5
416.175293	544958.3125
428.162506	2160776.0
429.165894	202541.203125
431.149506	954730.3125
446.173492	10560190.0
447.177307	799111.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116936
PEPMASS=478.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicardipine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116936
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116936
SCANS=1844
126.015297	107793.101562
144.409607	108268.796875
164.072205	382524.1875
174.700607	126768.203125
183.618103	137975.296875
188.287292	135628.59375
192.067795	186653.09375
208.061493	1610450.0
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224.071899	8607922.0
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237.067703	634219.3125
244.316605	151775.90625
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268.06189	6135474.0
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282.080414	343273.1875
283.084503	686317.625
294.012085	159614.90625
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334.114014	173895.5
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416.174713	435856.8125
428.162903	2288323.0
429.166107	294542.6875
431.148193	867150.125
446.173309	9837144.0
447.177094	847331.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116938
PEPMASS=478.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicardipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116938
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116938
SCANS=1845
50.003502	13310.519531
66.034897	14813.389648
70.0298	24646.369141
76.019096	13702.5
82.005898	45881.671875
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104.050499	76783.398438
105.022301	18400.080078
105.058296	221630.296875
106.066101	263411.40625
108.021698	97028.273438
110.025299	14390.860352
118.066101	55629.179688
119.0513	13878.070312
119.074501	19118.619141
120.045898	22125.160156
121.655098	15927.759766
122.024597	25121060.0
122.396004	13891.419922
123.028198	333395.8125
130.065903	17369.589844
131.037704	43080.550781
132.045395	34606.609375
132.082397	20391.75
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134.061005	41431.921875
136.076706	28202.529297
140.035202	213407.09375
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151.059296	18862.380859
157.0504	12507.959961
158.060898	27599.390625
160.077194	29636.230469
162.056198	159326.90625
162.092804	35463.589844
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174.056	14202.929688
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210.056107	28488.25
219.057007	23185.939453
219.113907	18451.550781
220.062103	23926.699219
221.035797	68180.390625
221.069199	141044.09375
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222.076797	12978.480469
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225.075104	117635.0
226.0867	18588.630859
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234.076904	24761.640625
235.0504	19184.509766
235.108505	33145.921875
236.058899	109874.898438
237.067001	253959.203125
238.072098	18956.210938
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240.048004	16906.800781
240.061996	13991.490234
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248.056	20738.310547
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263.103699	21189.039062
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266.079315	55283.109375
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267.077698	31025.890625
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269.064911	30158.400391
271.071594	34035.589844
279.151093	12238.290039
280.049194	14499.879883
281.0578	72204.898438
282.075897	31562.970703
283.035706	69164.546875
283.084503	210243.0
284.090088	11062.169922
285.161407	33417.371094
295.072388	875685.1875
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297.159912	29152.669922
298.059296	372291.09375
299.065613	33142.738281
308.582092	18147.839844
311.067413	12495.839844
311.17749	18530.529297
312.075409	20051.939453
313.082703	2120108.0
314.086914	99363.796875
323.140411	18144.300781
327.171509	18090.630859
341.149597	40929.769531
355.166412	3592445.0
356.169403	160467.09375
398.163391	111122.703125
401.148987	27345.599609
417.007904	9511.25
428.161285	64050.300781
431.149811	26108.779297
446.171204	30884.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116940
PEPMASS=478.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicardipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116940
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116940
SCANS=1846
72.286903	502980.09375
75.799004	556112.8125
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92.026497	67248624.0
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105.058098	738375.125
122.024696	71503800.0
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128.925995	596534.125
130.401703	570040.875
140.035004	1454991.0
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150.056	3481920.0
162.056595	983960.875
163.063599	1812634.0
164.071793	6039093.0
206.061295	1281001.0
207.053207	897510.6875
208.061707	3606205.0
221.070297	684178.3125
223.064301	962248.375
224.071594	12599390.0
236.058304	625839.6875
237.067001	1112487.0
239.045502	2095814.0
251.057907	762450.1875
253.060699	978932.6875
255.089996	611105.875
265.074188	2698084.0
268.06189	4091232.0
283.085388	912351.8125
295.072388	4589550.0
298.061493	1082710.0
313.083008	9641650.0
355.167206	17021590.0
428.162415	897549.625
431.149414	770251.8125
446.171997	2065888.0
478.198212	37924620.0
479.200806	2340787.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116943
PEPMASS=478.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicardipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116943
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116943
SCANS=1847
51.424099	505431.3125
54.157398	441456.40625
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66.004402	409377.3125
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150.055496	1044920.0
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208.061096	1054616.0
224.071899	2577618.0
239.0457	785888.6875
265.072998	717297.1875
268.061005	952178.125
295.0737	866535.6875
313.083008	2180593.0
355.167206	4298986.0
478.19989	8584850.0
479.202393	623128.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116945
PEPMASS=478.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicardipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116945
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116945
SCANS=1848
61.987999	13742.650391
68.549599	9361.379883
75.786201	9504.370117
82.005997	8934.049805
91.784401	9638.629883
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105.058296	45705.671875
106.0662	31185.839844
108.0214	17216.410156
118.065697	12648.75
122.024597	3376902.0
123.028	73012.40625
140.035202	99619.820312
142.988297	8465.820312
148.040298	18884.259766
149.048203	117449.296875
150.055801	149914.296875
162.056305	24825.980469
163.063904	82385.828125
164.071594	241017.203125
190.050507	33694.828125
192.066101	9900.870117
194.753799	8313.910156
201.292007	14943.410156
206.061096	46958.828125
207.053802	44854.339844
207.072296	13613.639648
208.061493	176058.796875
209.048096	19008.470703
209.070602	14464.969727
215.672104	8394.219727
221.0336	9521.639648
221.069397	24281.509766
223.064301	45595.019531
224.071503	570180.3125
225.075699	28593.710938
236.058197	17441.050781
237.066803	39962.191406
238.074997	8136.490234
239.046005	85902.140625
242.0811	18308.679688
251.058807	33555.300781
253.062393	31527.640625
254.070602	25038.439453
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264.054108	15449.589844
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268.061401	182344.203125
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281.054504	8052.629883
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283.036285	17360.650391
283.085205	39671.289062
295.072388	179327.296875
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297.164795	10808.019531
298.059814	82015.882812
313.083008	378222.8125
314.087708	32387.210938
355.166901	690561.875
356.169708	57279.730469
398.163788	30679.619141
416.171112	8689.410156
428.160706	30678.580078
431.148804	29853.669922
446.172607	85919.453125
447.175415	13328.950195
478.198303	1713870.0
479.201813	170547.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116947
PEPMASS=478.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicardipine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116947
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116947
SCANS=1849
131.477905	370876.8125
173.483307	1030326.0
177.675293	413558.40625
184.646103	428905.8125
201.291	613634.875
202.871307	809649.375
224.071594	3249060.0
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313.084015	6552615.0
314.090912	516595.8125
343.107086	520344.5
355.168304	9853081.0
356.171295	1008666.0
428.163208	1300363.0
446.174805	3163487.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116949
PEPMASS=565.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Beclometasone dipropionate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC
INCHI=InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1
INCHIAUX=KUVIULQEHSCUHY-XYWKZLDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116949
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116949
SCANS=1850
63.843399	207796.5
73.029503	270459.09375
80.974602	3798194.0
87.289803	194982.90625
113.530098	192036.90625
168.919601	205206.09375
173.518005	1348381.0
206.298706	226201.5
227.837601	249633.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116952
PEPMASS=653.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-reserpine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116952
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116952
SCANS=1851
52.135502	55364.039062
65.003197	54708.871094
81.0345	85583.773438
93.034302	148315.796875
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104.8274	50481.839844
108.021599	112032.601562
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115.127197	59525.621094
120.993202	93000.34375
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137.024399	2512302.0
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138.031998	372738.5
139.040298	63306.929688
152.047897	1106825.0
153.055695	2516748.0
153.070694	90231.710938
155.034805	259913.703125
166.999405	119757.398438
173.495193	470855.1875
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182.021194	328397.1875
196.037994	246542.09375
197.045807	556174.375
198.080902	125879.5
205.178696	58042.839844
211.061401	2518840.0
235.087997	84013.242188
236.096603	116281.0
249.103897	100338.5
280.706604	49524.980469
316.122589	68634.578125
344.821411	52645.679688
380.176514	147451.40625
454.030396	58414.941406
464.370605	51744.121094
594.219971	57184.570312
599.945374	75466.617188
607.266907	372211.6875
618.326416	59335.960938
641.527405	53935.941406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116954
PEPMASS=653.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-reserpine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116954
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116954
SCANS=1852
55.284901	47049.449219
65.003197	84510.789062
69.375504	47273.871094
72.523399	51003.011719
81.034798	106142.296875
93.034401	127355.0
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97.543404	39946.859375
108.021698	90626.203125
109.029503	371918.3125
120.993797	67893.390625
122.000999	252592.59375
123.008698	309700.1875
123.044998	72658.148438
137.024307	2360436.0
137.037506	110346.101562
137.995605	165702.40625
138.031998	308720.09375
139.041107	75179.03125
152.047806	933101.3125
153.055695	2315080.0
153.070694	124919.101562
155.034897	310137.40625
166.998306	99462.859375
170.061905	65061.660156
171.773697	44916.199219
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181.014206	2733322.0
182.021606	261371.5
183.029099	57410.039062
196.038101	206985.296875
197.045593	540664.3125
198.079605	164274.09375
211.061295	2276602.0
213.105392	62545.519531
235.087799	53275.121094
236.096207	131260.296875
249.105301	120642.398438
251.1194	56823.769531
267.805115	42356.398438
273.101105	50038.320312
316.122986	57183.320312
380.174591	172656.703125
592.24823	79896.273438
607.264771	340614.40625
630.152893	54843.480469
647.524109	52807.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116956
PEPMASS=653.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-reserpine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116956
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116956
SCANS=1853
51.910301	51463.289062
65.958298	41229.089844
66.5056	48241.859375
78.010803	45877.070312
81.034798	93212.117188
93.034698	71038.203125
94.005997	57266.730469
95.013901	100269.796875
109.029404	353959.5
120.9935	73787.578125
122.000801	216192.296875
123.008797	245236.59375
123.044998	152801.5
137.024399	2402745.0
137.037598	115471.0
137.995697	141855.703125
138.031906	320064.40625
139.040695	77400.0625
152.047806	1015737.0
153.055603	2127436.0
153.070602	102295.601562
155.034805	325865.0
166.998505	125629.101562
170.062897	51267.019531
181.014297	2638169.0
182.021606	255359.296875
183.029999	77322.5
185.072205	73195.476562
196.037994	186037.703125
197.045593	484828.8125
197.067993	83919.242188
198.0811	112487.898438
211.061401	2161157.0
235.089005	89418.679688
236.095398	80232.898438
249.1035	77646.101562
261.184906	46583.699219
290.535095	57198.941406
316.12381	64974.769531
367.893005	49706.859375
380.173096	148169.203125
577.223999	56904.859375
607.266724	327946.40625
639.60083	50980.851562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116958
PEPMASS=653.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-reserpine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116958
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116958
SCANS=1854
54.955898	50875.800781
61.554699	42550.628906
65.003197	57443.289062
81.034897	71694.132812
93.034698	125041.296875
95.014198	51119.960938
108.022003	72437.539062
109.029404	390798.0
120.992798	67223.617188
122.0009	154743.90625
123.008598	296764.59375
123.045799	94108.28125
132.990295	48070.710938
137.024399	2126937.0
137.037094	100861.5
137.995499	182375.0
138.032196	340008.8125
139.040298	61453.429688
152.047806	1028467.0
153.055603	2175763.0
153.070404	118293.398438
155.034805	313555.3125
165.814301	46166.0
166.999298	113889.796875
173.496002	543813.1875
181.014206	2448324.0
182.021301	177580.59375
185.072098	69825.132812
196.037598	179857.203125
197.045593	566608.125
197.068207	91632.796875
198.080505	138428.40625
198.099701	50715.019531
211.061295	2072803.0
213.6633	53091.320312
217.471207	47156.148438
235.089203	77343.9375
236.096298	72072.773438
248.452896	61829.929688
249.104294	109545.703125
288.125092	56680.769531
316.122894	93224.101562
343.956207	53612.378906
380.174011	145152.0
479.490509	51800.558594
592.246826	68129.109375
607.265686	288312.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116961
PEPMASS=653.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-reserpine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116961
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116961
SCANS=1855
51.109402	33936.609375
67.0187	34092.308594
78.292	34855.960938
80.161797	39118.128906
81.034897	74396.382812
93.033997	119763.203125
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95.014099	69012.070312
108.022003	66637.898438
109.029297	391719.09375
109.104103	36708.050781
120.993401	42128.699219
122.000999	191231.296875
123.008598	273992.6875
123.045403	63573.121094
137.024307	2132662.0
137.037506	120960.703125
137.995499	121481.601562
138.032104	334173.40625
139.003296	60047.679688
139.040497	33885.429688
152.047806	954429.125
153.055603	2214271.0
153.070801	79152.273438
155.034805	304967.6875
166.999695	82012.976562
171.068802	43665.628906
181.014099	2096365.0
182.021896	211850.296875
185.071594	78133.882812
196.037399	158841.40625
197.045593	539939.3125
198.079895	123607.796875
211.061295	1823008.0
235.089096	44674.140625
236.095993	135516.203125
243.502502	39235.371094
249.104706	87814.367188
316.123688	75751.609375
380.174591	142521.703125
519.900818	40889.679688
543.459412	41163.890625
592.239624	71441.109375
607.267029	332914.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116996
PEPMASS=667.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-reserpine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116996
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116996
SCANS=1856
57.975601	202495.203125
58.647202	33241.929688
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81.034401	166596.296875
82.2808	36693.820312
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93.0345	141104.40625
94.0	38211.570312
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109.029503	434189.40625
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120.992996	72425.226562
122.000801	334670.8125
123.008797	310219.6875
123.045197	129948.398438
134.763504	33339.96875
137.024399	2699835.0
137.060593	114526.0
137.995804	262598.09375
138.032104	392269.6875
144.046707	35892.359375
146.024796	48632.109375
152.047897	1131804.0
153.055695	2559120.0
155.035004	822166.3125
157.052505	50483.53125
166.998901	132424.90625
167.071396	137823.203125
171.069305	38743.421875
173.504501	147273.703125
181.014206	4119687.0
182.0215	388221.1875
183.029404	56726.410156
185.071198	51711.359375
196.037796	300599.59375
196.057907	40312.660156
197.045502	922736.625
197.068604	45863.640625
198.079697	150954.5
199.087708	70135.46875
202.8741	50360.820312
208.009003	35222.578125
209.046097	60342.210938
211.061203	3448825.0
213.104095	88639.273438
235.087601	115927.203125
236.0952	165394.296875
249.103607	171700.703125
251.119507	73711.28125
263.119202	70971.601562
287.117096	71215.476562
288.127899	58715.230469
289.137604	41081.628906
315.114105	89351.671875
316.121704	161550.09375
331.14621	98767.023438
348.148987	86656.96875
349.156891	38247.621094
380.174286	564157.8125
381.177399	36212.710938
395.19809	109506.5
486.343689	38243.679688
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592.241577	773110.875
593.24408	64150.378906
607.26593	3476304.0
608.269775	204496.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006116999
PEPMASS=667.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-reserpine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
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INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006116999
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006116999
SCANS=1857
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166.998795	149360.59375
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335.178406	51610.359375
348.149902	89186.648438
380.174194	531026.0
395.198395	93773.976562
596.632019	53196.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117002
PEPMASS=667.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-reserpine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117002
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117002
SCANS=1858
56.7962	44233.660156
57.975498	278773.3125
59.013699	700874.3125
65.003098	80539.960938
65.934799	44495.109375
81.034302	270326.40625
91.776199	51019.070312
93.0345	107996.398438
94.005997	224495.703125
95.013496	119038.0
109.029404	365377.0
120.993103	96300.023438
122.0009	449554.59375
123.008698	416738.1875
123.045097	173037.40625
137.024307	2594374.0
137.061096	126571.601562
137.995804	339869.6875
138.031998	461617.90625
139.004898	59972.03125
152.047897	1222720.0
153.055801	3073551.0
155.035004	705579.375
166.998795	108384.796875
167.071594	121717.5
173.509399	48450.75
177.575394	51278.191406
181.014206	3261324.0
182.021194	376776.8125
183.029495	68706.578125
185.071396	84182.828125
196.037506	254180.203125
196.063904	47886.171875
197.027603	79085.703125
197.0457	841599.3125
197.070297	86448.3125
198.080399	170688.40625
211.061295	3116437.0
212.065308	60417.039062
235.088699	124466.898438
236.095795	200122.703125
237.101593	79624.507812
249.103806	176056.59375
251.120697	48801.738281
281.068298	49007.550781
316.123505	150484.09375
317.129486	49542.648438
347.137909	62605.089844
348.149689	128524.898438
380.17511	501064.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117004
PEPMASS=667.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-reserpine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117004
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117004
SCANS=1859
51.751099	39439.449219
57.118198	37199.628906
57.975498	203421.203125
59.013699	504555.8125
61.040401	35396.730469
65.003601	53126.878906
81.0345	141026.90625
83.365402	37781.828125
85.975601	36216.25
93.0345	81794.078125
94.005898	131507.90625
95.013603	102767.796875
108.0214	41930.539062
109.029503	306206.5
120.993202	65825.296875
122.0009	310472.59375
123.008698	282605.8125
123.045097	118021.601562
137.024399	2130233.0
137.061203	111381.796875
137.995605	153949.703125
138.031998	282522.3125
139.040207	48357.660156
141.019394	43345.898438
152.0354	59926.519531
152.047897	1059241.0
153.055801	2521674.0
154.058395	43918.289062
155.035004	670536.8125
166.998596	144560.90625
167.071594	141984.59375
170.061996	50095.339844
181.014206	3170786.0
182.021301	292179.3125
183.031097	40819.039062
185.0728	57959.121094
196.037796	287820.0
197.045593	788853.3125
197.068695	54885.75
198.0802	166058.296875
209.045807	45613.949219
211.061295	2800990.0
213.102997	78691.6875
235.087296	84597.632812
236.094894	150568.796875
249.103302	153216.59375
251.118698	62423.0
263.118988	82333.976562
274.998413	40167.179688
287.120697	75778.390625
289.137604	36815.210938
305.130493	37821.601562
315.115295	83863.179688
316.121796	148129.09375
347.141296	42951.308594
348.148407	107038.0
349.156097	48434.5
380.174713	500892.6875
381.180511	50035.308594
395.196991	73133.070312
614.058228	42462.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117006
PEPMASS=667.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-reserpine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117006
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117006
SCANS=1860
57.975399	113517.0
59.013699	418594.1875
61.952801	41931.300781
65.833702	51852.441406
81.0345	149996.0
83.318497	37811.601562
93.034798	89276.40625
94.005997	98178.28125
95.013702	84985.5625
109.029503	310864.40625
115.063599	37684.191406
120.992699	40752.238281
122.000801	296247.8125
123.008797	220037.90625
123.045197	94276.726562
137.024399	1870893.0
137.060806	75005.4375
137.995804	208050.703125
138.032104	230539.203125
152.047806	942917.0
153.055695	2013115.0
155.035095	502749.3125
166.998505	132682.296875
167.071701	56625.039062
171.069	47484.460938
178.698196	39837.300781
181.014206	2379804.0
182.021698	239278.5
183.029694	70907.398438
185.072495	74276.601562
196.037201	165565.703125
197.0457	526410.875
197.067093	50395.398438
197.074295	43993.300781
197.952393	41095.789062
198.080093	146734.09375
202.871307	74978.976562
211.061203	2471335.0
212.064194	90080.953125
226.533707	36416.0
235.088303	81229.273438
236.095596	117945.101562
249.103897	88464.0
263.118988	50549.390625
305.133698	53282.21875
315.114502	60072.328125
316.121796	115319.601562
348.148895	70326.757812
349.157013	76834.8125
380.174988	363879.3125
395.197388	59051.511719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117008
PEPMASS=283.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Artemisinin - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)C
INCHI=InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14?,15-/m1/s1
INCHIAUX=BLUAFEHZUWYNDE-DCJAHCNHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117008
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117008
SCANS=1861
57.034302	56575.300781
57.0378	10499.780273
69.034698	6212.160156
71.050102	10274.719727
73.029198	45105.851562
73.034203	6288.200195
80.026497	16332.719727
81.034401	3917.189941
95.122704	3730.280029
97.065598	5519.810059
106.481003	3907.699951
107.050301	7056.600098
111.081802	3934.570068
121.066399	3948.159912
122.037102	43154.550781
123.081299	13933.599609
135.081406	4041.050049
137.096893	21420.919922
139.077103	3922.209961
139.112595	84497.40625
141.128906	5697.419922
149.096207	4084.75
151.112595	26285.380859
161.095901	4150.830078
161.133194	6087.379883
163.113098	6710.799805
167.108093	6616.430176
169.123398	19566.460938
173.097305	7008.859863
177.128601	11954.360352
179.143997	60668.289062
181.125198	5260.439941
183.102905	4626.620117
191.108994	5743.72998
195.104202	7918.689941
203.143997	67236.023438
213.1138	9446.040039
221.1548	35247.519531
223.133499	4714.129883
242.990601	4017.629883
247.135498	5470.390137
265.144501	295419.09375
283.155212	58411.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117010
PEPMASS=283.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Artemisinin - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)C
INCHI=InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14?,15-/m1/s1
INCHIAUX=BLUAFEHZUWYNDE-DCJAHCNHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117010
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117010
SCANS=1862
50.4021	4055.530029
53.352501	3357.780029
57.034302	54535.980469
57.037899	8028.899902
58.005798	3946.830078
64.2089	3327.050049
70.280602	3437.439941
71.050301	8132.240234
73.029198	40201.378906
80.026497	16985.289062
83.050598	4633.580078
83.296501	3694.139893
85.909798	3167.070068
85.916496	3449.149902
97.066002	7063.859863
99.045403	4468.5
107.0504	5410.319824
107.194504	3268.909912
111.081299	6435.529785
122.037201	35999.171875
123.081497	11930.360352
137.097198	21244.779297
139.077499	5275.339844
139.112793	78170.148438
141.128998	6249.240234
149.097504	4273.660156
151.112701	22224.890625
161.134003	7517.189941
163.113403	8672.919922
165.091797	3826.77002
167.107895	11219.849609
169.123398	16781.259766
173.097107	8542.769531
175.573196	3850.01001
177.128906	8440.679688
179.144104	69917.796875
183.103699	6292.640137
191.108398	5659.310059
195.102905	9604.370117
203.144104	60237.671875
213.1138	10838.599609
221.154999	28934.720703
223.134598	6630.759766
247.133408	5470.810059
265.144714	259578.09375
283.155304	57518.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117012
PEPMASS=283.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Artemisinin - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)C
INCHI=InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14?,15-/m1/s1
INCHIAUX=BLUAFEHZUWYNDE-DCJAHCNHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117012
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117012
SCANS=1863
57.034302	43061.328125
57.037899	6071.069824
57.5835	3334.110107
71.050301	6034.319824
73.029198	36026.039062
73.034302	7947.839844
76.780899	4283.310059
80.026497	14982.259766
83.049797	5279.689941
97.0662	5237.97998
111.081703	4378.799805
113.770897	3611.209961
122.037201	33996.191406
123.081596	11503.070312
137.096893	20759.169922
139.076508	5677.359863
139.112701	62023.339844
141.1297	4857.870117
149.098694	3926.310059
151.077103	3859.830078
151.112793	17524.810547
152.978897	3919.77002
161.134506	7278.069824
163.112701	7145.560059
165.866898	3301.600098
167.108307	8409.099609
169.123306	15248.799805
173.0979	5348.029785
173.519196	6302.450195
177.1297	7509.120117
179.143997	55634.730469
183.103699	5236.839844
191.108795	4699.279785
195.1035	4739.810059
201.396301	3462.879883
203.144104	50667.128906
213.113998	8317.839844
221.154999	33717.578125
223.135605	4275.830078
247.133408	5893.419922
265.144714	229583.703125
269.682892	3360.169922
283.155396	41902.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117015
PEPMASS=283.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Artemisinin - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)C
INCHI=InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14?,15-/m1/s1
INCHIAUX=BLUAFEHZUWYNDE-DCJAHCNHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117015
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117015
SCANS=1864
52.908298	3976.459961
57.034401	35616.609375
57.037899	9180.339844
71.050102	8263.349609
73.029297	32961.679688
80.026703	15474.290039
83.050301	5255.810059
97.065903	5536.879883
110.402	3788.620117
110.771004	3179.48999
122.037201	32977.808594
123.081299	9741.19043
135.081406	3880.149902
137.097198	16145.629883
139.076904	4726.899902
139.112701	54659.339844
141.128494	4910.759766
151.112595	18792.589844
152.978104	5770.97998
161.133499	3782.350098
163.113297	4673.600098
167.108597	8067.22998
169.123398	13790.450195
173.097595	3794.870117
177.1297	7274.759766
179.144196	46965.859375
183.101807	4443.919922
191.108398	5496.700195
195.104095	5548.200195
203.143997	42937.441406
213.113907	5664.089844
221.1548	20870.890625
223.136307	4779.379883
247.134995	5699.77002
265.144714	192613.796875
278.65271	3801.699951
283.155212	34720.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117017
PEPMASS=283.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Artemisinin - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)C
INCHI=InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14?,15-/m1/s1
INCHIAUX=BLUAFEHZUWYNDE-DCJAHCNHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117017
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117017
SCANS=1865
57.034302	23874.410156
65.009003	3228.040039
71.0504	4509.100098
73.029297	23190.160156
80.026497	9497.44043
87.8881	3743.560059
122.037201	15698.509766
123.081703	6080.060059
137.0979	7962.279785
139.112701	35364.171875
151.112793	10060.870117
152.978699	5032.680176
167.108902	8098.100098
169.124496	6985.140137
177.128799	4085.97998
179.144104	40196.550781
180.355194	3687.540039
195.103195	4576.189941
203.144394	25719.199219
212.965302	3926.01001
221.154907	12683.860352
221.952194	3487.800049
265.144806	119874.296875
283.126587	3261.610107
283.155914	23625.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117019
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1,4-benzendicarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=KKEYFWRCBNTPAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117019
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117019
SCANS=1866
67.019798	81561.90625
77.039497	5501557.0
77.045097	621086.3125
79.177002	73632.296875
95.050598	119709.601562
121.029297	106051104.0
121.040298	6544392.0
121.044701	3612120.0
165.019302	9098623.0
165.043503	289341.5
186.291199	94877.273438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117021
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1,4-benzendicarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=KKEYFWRCBNTPAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117021
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117021
SCANS=1867
56.290699	235402.59375
77.039398	7058130.0
77.044899	852046.1875
105.398003	235474.59375
121.029297	154586496.0
121.040298	10185710.0
121.044701	5345802.0
149.465698	386374.09375
165.019302	13168330.0
173.518707	819264.1875
190.055603	252448.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117023
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1,4-benzendicarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=KKEYFWRCBNTPAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117023
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117023
SCANS=1868
77.039497	8724697.0
77.044899	990680.3125
103.3675	389711.09375
121.029297	168769696.0
121.040298	10535540.0
121.044701	5626380.0
124.799599	315986.8125
165.019302	14643460.0
165.036606	680178.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117025
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1,4-benzendicarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=KKEYFWRCBNTPAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117025
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117025
SCANS=1869
53.1455	309894.6875
54.805	345522.0
60.704899	312331.1875
77.039398	5173502.0
77.044899	721519.875
121.029297	116918496.0
121.040298	7630609.0
121.044701	3727664.0
159.683105	336444.1875
165.019196	10151170.0
173.496002	617257.5
182.665894	413877.0
188.943893	334924.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117028
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1,4-benzendicarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=KKEYFWRCBNTPAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117028
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117028
SCANS=1870
53.138901	247487.703125
59.446999	246547.0
63.477402	252405.09375
68.217003	260793.5
73.7771	262095.09375
76.658798	222455.5
77.039398	5039751.0
77.044899	608750.3125
81.017303	254391.40625
109.959801	262309.0
121.029297	107901696.0
121.040298	7018175.0
121.044701	3637297.0
142.802399	267111.3125
165.019302	8556421.0
165.044495	319118.5
197.4879	301355.90625
206.516907	289333.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117031
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1,4-benzendicarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=KKEYFWRCBNTPAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117031
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117031
SCANS=1871
76.032402	13368.120117
77.039803	102352.0
82.9459	18329.220703
84.943298	17324.880859
120.023102	20836.400391
121.029198	36924580.0
121.040199	1988528.0
121.044403	1269972.0
165.019196	6251712.0
165.036301	228148.0
165.043396	191995.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117033
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1,4-benzendicarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=KKEYFWRCBNTPAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117033
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117033
SCANS=1872
76.632797	245309.0
102.919701	268748.0
121.029297	170239504.0
121.040298	9841981.0
121.044601	5925234.0
125.837303	265873.59375
165.020401	310007.59375
165.127899	247058.296875
177.743195	328470.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117035
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1,4-benzendicarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=KKEYFWRCBNTPAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117035
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117035
SCANS=1873
62.804199	256375.703125
63.943501	280824.3125
96.105202	288631.09375
96.736397	288033.3125
121.029297	90150944.0
121.040298	5127646.0
121.044502	3014895.0
172.546906	305737.59375
173.5186	993921.5
206.559006	281058.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117037
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1,4-benzendicarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=KKEYFWRCBNTPAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117037
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117037
SCANS=1874
121.029297	26914530.0
121.040298	1510429.0
121.044701	967943.375
173.518097	529888.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117039
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1,4-benzendicarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=KKEYFWRCBNTPAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117039
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117039
SCANS=1875
53.869202	164748.296875
58.109001	145394.796875
64.388901	125974.398438
77.039497	12331920.0
79.101997	126807.703125
80.037498	124615.101562
90.197403	129720.898438
90.889702	123512.703125
95.049698	232379.59375
111.187302	123264.101562
120.662399	233756.796875
121.029297	147829600.0
121.398201	261697.09375
165.019196	7847178.0
201.287598	195764.0
202.874695	237836.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117042
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1,4-benzendicarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=KKEYFWRCBNTPAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117042
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117042
SCANS=1876
55.426998	204677.703125
77.039299	11205380.0
94.564499	167445.203125
101.479698	198956.09375
121.029198	145878096.0
121.526901	183170.59375
165.019196	7817221.0
201.071106	210032.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117044
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1,4-benzendicarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=KKEYFWRCBNTPAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117044
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117044
SCANS=1877
54.933601	187768.59375
56.8349	179068.203125
60.4855	174099.296875
62.540501	189090.90625
66.030296	164547.5
77.039398	8865531.0
91.276497	197084.40625
104.801903	187814.703125
109.729301	174759.796875
121.029297	116253200.0
121.397003	297016.09375
165.019196	6536142.0
201.072906	183680.59375
201.290405	344423.3125
202.871796	376143.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117046
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1,4-benzendicarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=KKEYFWRCBNTPAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117046
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117046
SCANS=1878
52.198399	140959.09375
54.475601	147778.40625
55.769901	152094.203125
77.039299	5044331.0
88.302902	165052.0
98.421898	160203.796875
101.987099	148343.09375
121.029198	66435888.0
165.019196	3984445.0
182.876099	162770.90625
201.288803	248919.5
202.873199	232902.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117048
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1,4-benzendicarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=KKEYFWRCBNTPAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117048
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117048
SCANS=1879
52.172798	90858.296875
62.700199	88201.59375
68.390404	72670.320312
68.538902	106244.898438
77.039497	3523349.0
77.792397	105834.203125
95.050201	112086.101562
109.203003	78877.09375
121.029404	40734320.0
141.920807	77718.8125
165.019302	2097526.0
165.206207	99882.921875
173.180496	80407.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117051
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1,4-benzendicarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=KKEYFWRCBNTPAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117051
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117051
SCANS=1880
56.212002	4045.030029
77.039703	29018.710938
120.022202	6872.640137
120.662697	21687.800781
121.029198	18986620.0
121.397202	22174.220703
165.019196	906890.125
166.0224	13774.55957
173.485306	12290.150391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117053
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1,4-benzendicarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=KKEYFWRCBNTPAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117053
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117053
SCANS=1881
57.830502	41421.5
72.365097	38279.609375
77.039703	151711.90625
113.460602	39734.050781
120.022102	68402.34375
121.029198	127187696.0
165.019104	670777.375
169.144699	42636.371094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117055
PEPMASS=165.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1,4-benzendicarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)C(=O)O
INCHI=InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
INCHIAUX=KKEYFWRCBNTPAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117055
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117055
SCANS=1882
54.847801	149292.09375
57.215099	168969.40625
63.275902	162782.796875
67.190102	174482.59375
74.293701	144590.59375
77.039703	284659.8125
99.5783	181583.703125
120.6633	180873.90625
121.029404	196872800.0
121.3964	284206.5
129.659103	174090.09375
144.729004	174037.703125
201.291	201275.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117058
PEPMASS=229.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecanedioic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCC(=O)O
INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117058
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117058
SCANS=1883
62.345501	910638.625
139.113495	1180546.0
165.128799	2746042.0
167.144104	82105832.0
173.494797	1695668.0
185.155197	2518295.0
211.134094	86564480.0
229.144608	213589104.0
229.185104	6216660.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117060
PEPMASS=229.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecanedioic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCC(=O)O
INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117060
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117060
SCANS=1884
53.532902	874382.3125
77.0439	961485.375
128.1996	934400.3125
165.129196	2130505.0
167.144104	75327528.0
173.498001	2498767.0
179.259796	849791.625
185.155396	2168435.0
187.023499	956468.3125
195.127502	965374.625
204.374207	866405.3125
211.134094	79745480.0
228.555801	923830.3125
229.144608	214385104.0
229.185104	6197540.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117062
PEPMASS=229.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecanedioic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCC(=O)O
INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117062
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117062
SCANS=1885
66.563499	900971.625
83.036499	750900.875
116.738701	828318.5
136.506195	849484.0
139.113495	1248638.0
165.128403	2901351.0
167.144104	90355904.0
167.169098	2803550.0
185.154205	2877415.0
211.134094	102966000.0
211.169296	2725533.0
229.144608	254649904.0
229.172501	7939399.0
229.184998	7382272.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117065
PEPMASS=229.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecanedioic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCC(=O)O
INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117065
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117065
SCANS=1886
55.4505	952202.3125
57.034599	922174.125
63.665199	1005578.0
72.583	842946.8125
74.438599	836954.8125
81.510902	1059143.0
89.325104	797478.875
165.129105	2350685.0
167.144104	85389312.0
167.169205	2618223.0
173.497803	2381677.0
185.154694	1331586.0
210.889694	873151.125
211.134003	87595744.0
211.169495	2602264.0
229.144608	225644800.0
229.184998	6210991.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117067
PEPMASS=229.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecanedioic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCC(=O)O
INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117067
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117067
SCANS=1887
55.964298	736956.1875
64.317802	694477.8125
139.113403	777355.875
162.916794	763422.8125
162.933105	768383.8125
165.128799	2091433.0
167.143997	60515080.0
183.325897	843845.125
185.154404	987435.1875
211.134094	65819640.0
229.144608	182276704.0
229.185104	5515981.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117070
PEPMASS=229.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecanedioic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCC(=O)O
INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117070
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117070
SCANS=1888
59.006699	828613.5
62.7854	757956.8125
63.200401	854408.375
68.607903	780520.625
103.681503	860713.5
167.144104	214249200.0
167.162094	7190469.0
167.169205	6141642.0
185.154602	3147541.0
211.134094	277153312.0
211.169601	7814097.0
229.144608	163469200.0
229.184402	4472869.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117072
PEPMASS=229.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecanedioic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCC(=O)O
INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117072
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117072
SCANS=1889
65.043701	791366.625
121.865601	759392.375
135.992294	749576.8125
167.144104	234630592.0
167.162094	7374576.0
167.169296	6509845.0
173.516602	2244450.0
185.154495	2980001.0
201.518204	771142.1875
211.134003	298824704.0
211.1698	8777390.0
226.061905	860874.125
229.144608	186383696.0
229.184998	5429994.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117074
PEPMASS=229.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecanedioic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCC(=O)O
INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117074
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117074
SCANS=1890
83.208	722334.625
110.748901	880116.6875
121.278	968302.625
123.528503	809292.625
126.227898	854837.625
148.341797	915522.375
167.144104	237313296.0
167.169403	7061345.0
173.497192	1349503.0
185.154495	2664282.0
211.134003	323498912.0
211.169693	9405127.0
229.144608	188541200.0
229.184998	5206269.0
235.782394	849590.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117076
PEPMASS=229.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecanedioic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCC(=O)O
INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117076
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117076
SCANS=1891
68.486504	705491.375
86.590698	725636.125
94.536797	716615.1875
99.109001	706010.6875
167.144104	169387808.0
167.162003	5612532.0
167.169296	4935314.0
173.497299	1688271.0
185.155502	1844746.0
205.319305	832242.8125
211.134094	211968704.0
211.169601	6002397.0
229.144608	131105400.0
229.184402	3525145.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117078
PEPMASS=229.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecanedioic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCC(=O)O
INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117078
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117078
SCANS=1892
83.993301	611559.125
110.463997	609697.125
166.4319	578951.125
167.144104	137360608.0
167.162292	4311243.0
167.169098	3911479.0
185.154602	1673103.0
211.134094	172162400.0
211.169693	5037982.0
229.144699	109172600.0
229.184402	2833762.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117080
PEPMASS=229.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecanedioic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCC(=O)O
INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117080
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117080
SCANS=1893
57.0345	1566709.0
59.0457	1014149.0
66.5933	1117661.0
82.7985	1119023.0
139.1129	2403874.0
147.726105	1019562.0
165.128906	3972640.0
167.144104	121440704.0
185.154602	3529979.0
201.290497	2165963.0
202.871094	1623510.0
204.755295	942332.0
211.133896	267762304.0
219.440796	898609.1875
229.144394	389270784.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117082
PEPMASS=229.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecanedioic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCC(=O)O
INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117082
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117082
SCANS=1894
51.686001	1064282.0
57.034401	2235036.0
116.684196	1004469.0
126.5756	1226486.0
139.112595	2380090.0
165.127899	3416718.0
167.144196	127029696.0
169.810593	1103284.0
185.154907	2052457.0
201.289001	1191189.0
202.873199	1512992.0
211.109604	2273936.0
211.134003	281428512.0
229.144394	417322400.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117085
PEPMASS=229.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecanedioic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCC(=O)O
INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117085
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117085
SCANS=1895
51.336102	952870.1875
57.034599	1782593.0
83.049896	1185613.0
108.206596	1073958.0
139.112198	1713650.0
165.128204	3213589.0
167.144104	126602200.0
182.037201	1096900.0
185.154694	4652982.0
201.071701	1405043.0
201.292297	1994809.0
202.8703	1950784.0
211.134003	284100608.0
225.326202	1181978.0
229.144394	418218112.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117087
PEPMASS=229.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecanedioic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCC(=O)O
INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117087
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117087
SCANS=1896
57.034302	1384046.0
61.747501	1333623.0
67.3433	1041626.0
123.218399	1114082.0
131.550201	1159726.0
139.112793	1758366.0
165.128296	2610589.0
167.144104	115584896.0
185.154404	4019668.0
187.674194	1283661.0
194.503998	1176238.0
198.305603	1227361.0
201.073395	1185220.0
202.627502	1250059.0
202.871597	1184358.0
211.134094	271284992.0
229.144394	398270400.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117089
PEPMASS=229.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecanedioic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCC(=O)O
INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117089
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117089
SCANS=1897
57.034302	1409967.0
58.091202	1032163.0
64.689796	1014002.0
68.2584	984785.3125
77.8834	931976.625
80.911301	1116959.0
82.691498	925554.8125
123.970001	1153766.0
139.113007	1422362.0
153.712494	1106340.0
165.128204	3405713.0
167.144104	118262096.0
185.154205	3299218.0
201.070404	1565123.0
201.291794	1165072.0
202.870499	1608201.0
211.134003	241818096.0
229.144394	338334112.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117092
PEPMASS=229.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecanedioic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCC(=O)O
INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117092
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117092
SCANS=1898
64.702599	940888.3125
79.193398	783959.625
94.725998	798063.125
104.914703	822168.875
167.144104	332901504.0
185.154297	4221095.0
201.2901	1525343.0
202.872696	1710283.0
210.920898	917362.3125
211.134094	771772416.0
229.144501	227179904.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117094
PEPMASS=229.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecanedioic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCC(=O)O
INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117094
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117094
SCANS=1899
58.735001	917009.5
70.450996	1153496.0
88.798203	924022.125
108.652603	919485.125
110.663101	1050957.0
167.144104	364862208.0
181.6091	1106460.0
185.154602	5591367.0
201.072296	1141666.0
201.2901	2050534.0
202.873795	2462165.0
211.134003	860194112.0
211.982101	1600216.0
229.144394	249631600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117096
PEPMASS=229.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecanedioic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCC(=O)O
INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117096
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117096
SCANS=1900
68.120003	1276661.0
74.896797	1231339.0
93.900902	1406164.0
98.923599	1561368.0
167.144196	378581184.0
185.1548	4908572.0
201.291	3972127.0
202.871506	2620562.0
210.292297	1597241.0
211.134094	882050688.0
211.978897	1666379.0
229.144501	260267696.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117099
PEPMASS=229.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecanedioic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCC(=O)O
INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117099
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117099
SCANS=1901
61.387901	954463.375
103.352097	1048157.0
150.094894	1113534.0
159.181503	1083221.0
167.144104	303193088.0
185.154495	4733044.0
201.292404	1193979.0
202.870605	1520077.0
211.134094	713915776.0
211.980194	1295125.0
212.137207	1396455.0
229.144394	208436896.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117101
PEPMASS=229.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecanedioic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCC(=O)O)CCCCC(=O)O
INCHI=InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
INCHIAUX=TVIDDXQYHWJXFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117101
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117101
SCANS=1902
58.925598	1000690.0
69.799698	1089631.0
113.393097	1126277.0
127.035797	1061533.0
131.399796	1117674.0
131.473099	1511629.0
142.769897	1064846.0
167.144196	309423200.0
185.154999	4853037.0
201.072006	1151342.0
201.288696	2142322.0
202.872299	1461764.0
211.133896	733985984.0
212.136307	1987791.0
229.144394	227512096.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117104
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketoprofen - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117104
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117104
SCANS=1903
51.6576	8404.349609
77.065903	8783.450195
101.847298	8744.25
136.562805	7767.759766
146.224106	18415.720703
173.497101	15874.070312
197.060806	262614.1875
209.097198	4960682.0
209.121597	162659.703125
209.132294	142831.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117106
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketoprofen - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117106
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117106
SCANS=1904
53.729301	8011.560059
55.834202	9780.490234
62.895199	7377.819824
74.441597	9705.05957
77.044899	8087.629883
90.310204	8201.280273
177.441605	8495.30957
194.940903	7559.620117
197.060806	305809.40625
209.097198	5240250.0
209.121704	171626.703125
209.132507	167944.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117108
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketoprofen - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117108
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117108
SCANS=1905
50.973	8898.490234
60.899799	8185.410156
108.128502	9137.330078
109.230003	7703.649902
185.061096	10376.580078
197.060699	308849.0
202.058594	431.920013
209.097107	5270669.0
227.106995	9973.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117110
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketoprofen - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117110
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117110
SCANS=1906
51.872101	8146.470215
54.9422	7411.459961
110.149902	8989.879883
116.062302	8473.830078
149.231094	7829.850098
155.157196	8462.5
197.060806	265410.59375
209.097198	4945926.0
209.121597	164167.59375
209.132202	145952.59375
227.109894	11534.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117112
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketoprofen - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117112
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117112
SCANS=1907
80.384102	7843.859863
84.570801	7640.97998
89.457298	7815.379883
143.464203	8784.900391
173.497894	19773.320312
185.061005	11638.910156
197.060806	237850.703125
209.097198	4254305.0
209.121399	136591.703125
209.132294	125244.0
253.088806	11650.389648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117114
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketoprofen - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117114
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117114
SCANS=1908
67.713799	67371.132812
68.755699	71542.242188
69.656799	70362.960938
70.1996	77178.28125
75.058197	74121.0
100.182198	69760.570312
129.549194	81826.546875
168.285095	75481.09375
185.059998	69331.320312
197.060806	2506493.0
209.097198	37799340.0
209.132401	1101589.0
224.289703	97770.15625
227.108307	247360.59375
241.123306	210551.09375
253.088394	161202.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117116
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketoprofen - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117116
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117116
SCANS=1909
75.862099	8107.819824
89.498299	8055.009766
185.061005	19293.199219
195.244202	9479.75
197.060806	1061000.0
197.093201	28246.640625
209.097107	25952060.0
209.132202	772719.8125
210.100998	39816.558594
223.077499	10877.5
227.107407	49269.628906
241.087494	26816.390625
241.124496	14249.55957
253.0867	53856.648438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117119
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketoprofen - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117119
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117119
SCANS=1910
185.061295	19769.380859
197.060806	978769.8125
197.093399	35502.671875
209.097107	25051260.0
209.132294	752161.125
210.100693	38570.480469
227.108093	43711.878906
241.087494	27482.810547
241.123901	18224.439453
253.0867	47837.121094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117121
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketoprofen - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117121
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117121
SCANS=1911
86.653702	7636.319824
123.187302	8690.120117
151.891998	10662.679688
197.060806	834885.3125
208.223297	9815.459961
209.097107	20498470.0
209.132294	613241.125
210.1008	35080.421875
227.107498	39037.679688
241.087997	14168.959961
241.124405	12486.799805
253.087494	43415.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117123
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketoprofen - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117123
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117123
SCANS=1912
69.152298	79015.59375
71.703598	80543.203125
78.6091	76200.40625
87.3265	76070.796875
108.083	82732.101562
147.576004	73326.460938
173.497803	183012.0
197.061005	1095854.0
209.097198	14567020.0
209.132202	431096.40625
227.109299	132573.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117125
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketoprofen - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117125
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117125
SCANS=1913
55.9487	7739.830078
56.070099	7523.899902
149.003098	11612.599609
150.746399	7335.72998
169.008408	9797.839844
197.042099	10358.070312
197.060593	139327.90625
201.287796	16967.25
202.872498	17003.039062
208.264297	23004.199219
209.097107	9332315.0
209.934998	18180.830078
210.100494	106622.398438
227.107605	84275.632812
253.0867	15783.709961
253.217194	24573.689453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117127
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketoprofen - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117127
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117127
SCANS=1914
55.132301	124167.703125
61.835899	93482.773438
63.636501	102532.796875
65.307999	108622.398438
67.992104	103187.203125
80.583504	108496.5
89.7808	108513.296875
115.048203	115554.796875
154.570297	113094.203125
170.646805	117480.796875
173.504593	107022.101562
197.060898	141094.5
202.875198	153076.90625
209.097198	9118612.0
229.904297	117493.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117129
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketoprofen - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117129
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117129
SCANS=1915
50.023899	7518.890137
54.526501	8162.970215
81.319603	8268.860352
92.9953	9224.830078
108.189102	9058.849609
125.5084	8263.570312
128.996094	11857.700195
131.326004	8073.529785
173.500595	15116.129883
197.060699	148852.0
207.080994	11508.129883
208.2668	15886.139648
209.097107	9033655.0
209.931503	11718.070312
210.100494	90519.023438
227.107697	79199.351562
253.085907	14655.209961
253.217697	37054.910156
254.082504	8421.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117132
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketoprofen - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117132
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117132
SCANS=1916
62.367699	119239.703125
66.049103	91635.320312
79.132401	99475.203125
79.836899	103440.296875
128.172897	100755.601562
173.506897	238719.09375
197.061005	285873.6875
201.071899	148904.203125
201.289902	145124.59375
202.872604	146835.59375
209.097107	9554839.0
246.681	113885.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117134
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketoprofen - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117134
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117134
SCANS=1917
54.7113	89161.140625
60.624001	93777.820312
88.336998	94371.226562
134.367905	92907.226562
197.061096	109880.203125
200.903198	117478.898438
201.290298	161219.90625
202.872101	127848.898438
209.097198	7934820.0
228.483505	132593.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117136
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketoprofen - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117136
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117136
SCANS=1918
67.687401	88994.523438
88.909698	79366.476562
147.499802	78690.578125
175.825699	90961.117188
197.060806	938538.375
201.072906	88991.117188
201.290497	167406.90625
202.870193	141136.0
209.097198	45683112.0
210.100693	633757.8125
227.108002	303177.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117138
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketoprofen - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117138
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117138
SCANS=1919
74.676903	85934.976562
87.515099	77542.59375
87.615097	77019.070312
113.0401	92059.070312
174.079803	85974.742188
197.060806	1107032.0
201.289902	194438.796875
202.8741	193204.5
209.097198	59600180.0
210.100693	804640.125
227.108093	472228.0
253.087799	96545.726562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117141
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketoprofen - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117141
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117141
SCANS=1920
85.256599	7987.22998
185.061096	10530.05957
197.060806	410782.09375
208.263306	26759.169922
209.096893	37335552.0
209.935593	27863.929688
210.100204	439876.1875
227.1073	181157.0
241.088898	9119.919922
253.086899	43398.441406
253.218307	21340.779297
254.089706	15355.299805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117143
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketoprofen - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117143
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117143
SCANS=1921
90.896797	8250.480469
113.151001	9217.540039
160.836899	9279.169922
176.187302	9810.080078
197.060806	523507.6875
208.266495	43909.929688
209.096893	35724520.0
209.931595	43277.171875
210.100204	460807.09375
227.107407	196231.09375
241.087997	13709.530273
250.121002	13446.450195
253.086502	56941.710938
253.218399	14113.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117145
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketoprofen - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
INCHIAUX=DKYWVDODHFEZIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117145
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117145
SCANS=1922
108.002701	93564.328125
121.691101	90109.132812
135.631104	88855.0625
137.470596	103492.601562
195.023605	102239.703125
197.060501	798142.5
201.071793	138942.703125
201.289307	271771.1875
202.872696	343650.5
209.097305	44543648.0
210.100906	581957.375
227.107803	367964.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117147
PEPMASS=345.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nifedipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117147
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117147
SCANS=1923
57.203499	302382.6875
62.1339	267596.59375
92.026001	49613920.0
93.034203	606996.6875
108.020699	355286.5
122.024101	16430430.0
133.0522	349954.5
149.047699	870724.125
150.055298	580554.5
162.056107	667032.625
163.063507	837802.875
164.071304	1196787.0
207.053802	725500.875
222.077393	13864590.0
266.082001	566784.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117150
PEPMASS=345.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nifedipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117150
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117150
SCANS=1924
53.1619	373743.6875
64.502098	379532.6875
92.026497	56113248.0
92.033897	5153010.0
92.037102	2158481.0
93.035103	606892.5
104.050903	374930.8125
108.022003	522968.90625
122.024597	18675280.0
133.053207	372044.3125
140.036697	420128.09375
149.048096	1325130.0
150.056198	696616.1875
162.057007	456538.09375
163.064194	1021200.0
164.071304	1045987.0
194.082794	552359.0
207.054199	698969.3125
208.060196	431908.0
214.924301	407970.09375
222.077301	15681850.0
251.340103	391624.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117152
PEPMASS=345.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nifedipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117152
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117152
SCANS=1925
51.7178	354378.1875
52.1287	373219.90625
55.590302	456324.5
88.112099	415890.3125
92.026299	63945608.0
93.0345	949216.875
122.024399	19248710.0
148.0401	506072.5
149.048004	1003756.0
150.055603	555050.875
162.055603	607436.8125
163.063507	1158123.0
164.071198	1532506.0
173.519608	669224.5
173.539795	432963.09375
198.220093	433308.8125
207.054306	733926.6875
222.077301	16782920.0
253.130707	461634.8125
266.082794	460370.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117154
PEPMASS=345.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nifedipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117154
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117154
SCANS=1926
53.666401	334159.0
72.461098	355122.8125
89.336601	391695.09375
92.026001	60016420.0
92.036201	1542073.0
93.034302	796831.8125
103.4188	379933.40625
103.8274	373182.8125
108.021103	496764.90625
122.024101	17320260.0
140.0345	657191.6875
149.048203	1105738.0
150.055801	580026.875
162.055206	733206.5
163.063293	603018.8125
164.071396	1349680.0
173.515396	1614126.0
207.052994	579436.1875
222.077393	15716400.0
266.083313	515929.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117157
PEPMASS=345.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nifedipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117157
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117157
SCANS=1927
73.019096	362287.6875
76.017899	341645.59375
83.200798	367115.6875
84.0821	338025.40625
92.026497	41310592.0
92.033897	3942646.0
92.037102	1211213.0
93.034798	820956.375
117.3078	386701.40625
122.024597	13721080.0
134.626495	432729.40625
149.048706	554860.3125
162.056595	429092.6875
164.072205	771703.3125
173.518097	1475585.0
190.050995	460196.90625
207.054504	447201.0
214.836899	397220.09375
222.077393	11318310.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117159
PEPMASS=345.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nifedipine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117159
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117159
SCANS=1928
92.026398	1815990.0
104.785004	128728.203125
115.779099	139088.796875
122.024498	2585433.0
129.448807	119496.101562
147.0383	142338.09375
164.071503	270973.1875
168.046295	300568.8125
173.496704	635585.875
193.076797	726621.8125
194.082199	798067.6875
196.041901	254180.203125
208.0616	1480289.0
210.056702	452282.1875
222.077301	92210896.0
222.115906	2711527.0
223.080994	1301713.0
238.0755	363845.09375
239.083893	314326.3125
241.0979	496285.40625
251.084	376978.90625
252.090195	225148.703125
265.06189	840608.3125
266.082489	17957500.0
267.08609	458123.09375
269.093414	1582948.0
283.085114	974142.125
295.072388	485224.3125
296.079803	493181.6875
297.096008	707632.6875
313.083588	20235770.0
314.088409	377730.09375
345.111511	254260.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117161
PEPMASS=345.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nifedipine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117161
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117161
SCANS=1929
92.026398	2622608.0
99.442596	155289.90625
104.051003	158608.5
122.024498	3152689.0
126.508797	230750.0
130.042297	260240.203125
140.0354	276875.40625
154.865097	234262.5
160.163406	218629.09375
161.814407	225163.296875
163.065308	257845.90625
164.072006	440149.8125
173.496201	925723.1875
193.076797	716886.875
194.082306	727977.1875
196.040298	453434.1875
200.652802	253106.703125
208.061401	1646867.0
210.056107	410196.3125
219.239807	263515.0
222.077301	112878304.0
222.115799	3103105.0
223.080902	1598056.0
239.082504	423341.5
241.100998	528859.5
265.062408	1197926.0
266.082611	21530930.0
267.085388	503283.40625
269.093903	1986594.0
283.08551	1231662.0
295.074585	624128.1875
296.082397	571414.625
297.097198	960346.8125
313.083588	23299710.0
314.085907	348225.40625
343.722412	279056.40625
345.112213	369151.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117163
PEPMASS=345.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nifedipine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117163
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117163
SCANS=1930
92.026497	2358802.0
107.298103	195023.796875
113.396599	230823.796875
120.848999	240336.90625
122.024498	3001737.0
122.825897	271430.6875
134.682495	240631.40625
168.046295	314562.0
192.383896	312207.59375
193.078903	582093.625
194.083496	693439.3125
196.040894	440837.8125
208.061295	1484672.0
210.057098	634788.8125
222.077301	105408000.0
222.115997	3000420.0
223.080093	1682317.0
233.920105	306060.5
238.076004	364084.3125
241.099106	681266.875
265.062805	963679.6875
266.082489	20372570.0
269.093506	1508300.0
283.084503	1200711.0
295.073395	524969.5
297.101501	523416.8125
313.083496	24304970.0
314.084106	374457.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117165
PEPMASS=345.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nifedipine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117165
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117165
SCANS=1931
92.026497	1658817.0
92.0327	606342.625
105.476303	248433.59375
108.167503	228052.0
111.102501	229951.703125
122.024498	1724520.0
129.188995	289460.0
129.229797	376321.90625
130.136398	271721.0
164.462708	292388.3125
171.535095	299882.59375
173.520096	596148.0
193.077103	512418.09375
194.082306	669247.125
202.102402	480.880005
208.062103	913077.3125
210.055298	504811.59375
222.077301	72450112.0
222.115997	2030706.0
223.080704	1486121.0
241.098694	590798.3125
265.063202	788715.8125
266.082611	14145830.0
267.084808	472016.5
269.093689	1111462.0
275.473114	412586.59375
283.086304	737239.3125
295.076294	518624.90625
313.08371	16418470.0
314.084991	627149.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117168
PEPMASS=345.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nifedipine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117168
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117168
SCANS=1932
92.026398	731903.1875
92.031898	188878.296875
108.262398	164950.203125
120.954697	188035.09375
122.024498	735327.1875
122.0336	234401.5
125.284897	191617.796875
135.051193	178304.09375
135.466293	193832.59375
143.281494	227225.40625
144.938904	196652.09375
149.291397	191534.09375
153.071396	197230.09375
158.674393	201427.59375
162.1875	242947.203125
173.494797	452122.3125
193.078903	263307.40625
194.082108	265571.59375
208.061798	403336.1875
222.077301	30361130.0
222.115494	909238.8125
223.081299	538271.125
257.946686	246995.59375
266.082397	5103481.0
269.094086	540991.8125
313.083405	6650370.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117170
PEPMASS=345.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nifedipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117170
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117170
SCANS=1933
50.0037	114493.203125
52.019001	106558.101562
66.034798	436925.09375
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90.035103	91178.773438
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92.026497	122202096.0
92.269997	264993.09375
93.034401	3552638.0
94.029999	111656.398438
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104.0504	422058.8125
105.021896	666076.0
105.058296	1023061.0
108.021599	377596.6875
118.029701	106847.5
118.066101	111561.0
120.045502	145921.0
121.654099	130208.398438
122.024597	73446704.0
122.396698	139636.0
123.027802	449040.1875
131.037796	254324.203125
133.053497	100193.0
134.061203	136972.203125
140.035202	842854.375
146.061203	143989.5
148.040207	513877.0
149.034607	127061.398438
149.048203	2373085.0
150.055893	1205393.0
152.071594	581072.125
162.056198	1142942.0
163.063995	3251369.0
164.071701	2474489.0
178.087204	242219.203125
179.061401	481172.40625
180.068893	254460.296875
181.076797	69271.132812
190.050598	861719.125
192.030701	109464.0
192.068604	203340.796875
193.076996	484033.3125
194.082108	643287.3125
198.055298	72839.453125
202.872299	96499.546875
204.064896	70265.226562
206.041794	101172.296875
207.053604	1853126.0
207.069305	325876.0
208.061707	418834.0
209.049698	122366.398438
209.071899	267871.09375
210.079803	119860.5
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221.035599	111629.796875
221.071198	146526.59375
222.076996	34423620.0
223.080795	431345.3125
224.071503	378924.59375
229.056198	74632.0
236.057907	84503.242188
236.540497	72672.59375
237.066895	208235.40625
238.075699	84245.09375
239.081696	160751.703125
249.065506	74461.34375
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264.053192	79783.296875
265.062805	417057.8125
266.082214	1401105.0
267.079895	90537.039062
268.061401	283905.3125
269.094208	160652.0
280.0849	284542.3125
282.077209	249338.796875
283.08429	229393.796875
295.071991	188288.09375
296.079712	564516.625
313.082886	593724.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117173
PEPMASS=345.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nifedipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117173
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117173
SCANS=1934
71.128098	1033581.0
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120.044601	1077697.0
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140.0354	2529094.0
148.0392	1023922.0
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207.053604	3964068.0
222.077194	73227040.0
232.325394	1372192.0
265.060486	1435131.0
266.082001	3456205.0
286.099701	1264109.0
347.071808	1642796.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117175
PEPMASS=345.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nifedipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117175
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117175
SCANS=1935
50.3503	789357.8125
66.034798	1243549.0
69.984299	1024531.0
70.635498	851220.625
81.6558	889204.3125
84.620697	887143.1875
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92.026703	183043008.0
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105.021698	1102375.0
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122.024696	101850200.0
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152.070297	1022522.0
162.056	1745031.0
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164.072006	4005212.0
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190.050003	1488518.0
194.082993	1266997.0
201.070206	1284138.0
201.287598	1867573.0
202.873306	2206308.0
207.052002	2153402.0
208.060806	1401981.0
222.077103	59526448.0
266.081604	2149693.0
278.460297	1206190.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117177
PEPMASS=345.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nifedipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117177
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117177
SCANS=1936
51.346199	700665.625
92.026604	121142704.0
93.034302	3306802.0
105.058701	798064.3125
122.024696	80098864.0
123.028801	782689.875
124.330902	854335.3125
140.034607	1579774.0
149.048294	2335804.0
162.057098	944514.125
163.063904	3298896.0
164.072205	2494367.0
194.081696	880925.875
201.291595	1224413.0
202.8703	1136002.0
207.053406	2053649.0
222.077194	42492272.0
266.08139	1784969.0
272.04129	773531.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117179
PEPMASS=345.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nifedipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2[N+](=O)[O-])C(=O)OC
INCHI=InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
INCHIAUX=HYIMSNHJOBLJNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117179
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117179
SCANS=1937
65.307602	529534.6875
92.026604	69271584.0
93.034302	2674042.0
100.137497	653894.6875
105.058502	820091.125
105.205803	534048.875
122.024696	40444420.0
140.034897	675048.375
149.048004	1400866.0
162.056793	644882.0
163.063904	2027385.0
164.072006	1226335.0
173.482895	1023536.0
201.072403	622440.875
202.871994	727770.1875
207.052994	1401619.0
222.077194	20125010.0
262.712799	567242.1875
266.084808	848216.8125
320.241608	642064.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117182
PEPMASS=711.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulindac - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117182
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117182
SCANS=1938
56.3857	105093.5
78.255501	114819.101562
80.374802	112794.898438
93.034401	756172.5
120.282303	134426.59375
135.998795	2997504.0
137.006607	3516797.0
137.019394	212701.703125
173.497192	317041.59375
191.033493	353638.8125
248.064499	399685.1875
251.088699	232768.90625
261.07251	1589021.0
262.079895	1148889.0
263.087891	5846688.0
264.095612	4420500.0
267.02829	319350.09375
272.520203	139181.296875
275.055206	218961.703125
276.409393	124959.796875
279.119507	207517.0
280.036713	496054.1875
281.044586	2576880.0
294.052185	160594.796875
295.060303	3080749.0
296.067993	55425712.0
296.127686	1474339.0
297.071411	1638168.0
311.0914	28507220.0
311.156097	705905.6875
312.09491	826387.875
323.294708	154306.40625
602.427917	143507.40625
658.813721	159776.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117184
PEPMASS=711.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulindac - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117184
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117184
SCANS=1939
61.287399	131329.5
64.034103	150398.203125
71.277603	154462.5
93.034302	745037.8125
135.998703	2461103.0
137.006607	3053350.0
137.019394	179982.09375
171.310501	141601.0
187.343201	143542.90625
190.0271	151722.296875
191.033997	469157.8125
191.891495	144466.296875
248.064194	507712.0
251.088394	235180.203125
261.072205	1346060.0
262.079987	1289734.0
263.087799	5687592.0
264.095612	3974653.0
265.101593	176069.5
267.02829	256262.796875
280.036285	485043.8125
281.044312	2413415.0
295.060089	3326044.0
296.067902	53419928.0
297.070801	1784048.0
311.091309	27571330.0
312.094604	986304.8125
668.833008	172575.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117186
PEPMASS=711.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulindac - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117186
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117186
SCANS=1940
50.9342	97166.09375
68.571999	105823.296875
93.034401	759390.5
96.277298	114971.898438
135.998795	2631834.0
137.0065	2829591.0
137.019608	151750.5
190.025696	149323.0
191.0336	435319.1875
191.051407	130373.203125
197.609406	103103.398438
248.064606	445866.09375
249.071793	113159.796875
251.088394	231929.09375
261.072296	1514742.0
262.080109	933013.1875
263.087891	5294151.0
264.095703	3645874.0
265.099609	162439.59375
267.030212	159247.0
275.055206	210834.703125
279.120392	155968.203125
280.037109	603434.3125
281.044586	2224532.0
293.389496	100423.296875
295.060211	2845603.0
296.068115	48619240.0
296.127686	1199679.0
297.071411	1511342.0
311.091492	32561870.0
312.09491	664270.125
355.082489	116763.203125
406.958496	114674.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117188
PEPMASS=711.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulindac - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117188
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117188
SCANS=1941
69.084099	136809.796875
93.033997	716258.0
135.988098	173344.09375
135.998596	2324007.0
136.996597	221681.40625
137.006302	2776235.0
137.075607	149726.796875
167.298599	138658.0
182.397202	144763.40625
191.034195	360020.6875
202.059601	369.179993
210.941299	150346.09375
210.963104	141794.09375
248.064697	399398.1875
251.088699	166133.59375
261.072693	1324130.0
262.080414	944072.5
263.088196	4685633.0
264.095703	3532210.0
267.028503	207861.296875
275.053589	171835.796875
279.120789	208633.5
280.036407	439031.40625
281.045013	1776643.0
293.047485	204201.796875
295.060791	2631423.0
296.068604	42831272.0
297.071503	1334551.0
311.092194	30959830.0
312.095795	978204.625
442.321686	140032.09375
510.227814	154355.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117191
PEPMASS=711.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulindac - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117191
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117191
SCANS=1942
82.463699	96962.132812
93.034302	624775.8125
98.190002	104285.203125
99.2883	112565.0
101.907303	125106.101562
123.999603	152691.796875
135.998596	1901488.0
136.996094	164393.0
137.0065	2070677.0
164.919403	104289.796875
173.515594	407855.1875
191.033203	334459.6875
235.090195	110705.398438
235.811295	100980.601562
248.062897	354752.5
249.073196	138320.59375
251.088898	183174.203125
261.072906	830661.125
262.079895	774924.6875
263.088013	3843613.0
264.095612	2447746.0
267.030701	118215.398438
276.062592	183231.5
279.118011	160017.5
280.036713	342121.1875
281.0448	1555514.0
295.060608	1963479.0
296.068207	33508280.0
297.071808	1227144.0
311.091797	19331980.0
312.094604	742395.125
386.723602	105036.0
529.239075	102039.0
686.279114	108259.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117193
PEPMASS=711.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulindac - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117193
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117193
SCANS=1943
233.075394	11703.629883
248.064697	252108.09375
249.070496	29695.419922
251.088303	58979.0
261.07251	832740.875
261.120605	20738.529297
262.079895	362775.3125
263.088013	1327500.0
263.138489	33817.75
264.095306	589946.3125
265.100006	44512.179688
266.022491	19758.279297
267.004486	10351.44043
267.029205	103632.601562
274.048309	14592.740234
275.053711	51695.328125
276.062195	26757.890625
278.055908	16813.289062
279.028687	39112.839844
279.065491	18064.589844
279.119598	82521.320312
280.036896	211511.703125
280.074188	17838.769531
281.044495	834733.125
282.049408	68801.546875
293.045197	83734.398438
294.051788	24655.779297
295.060791	1182425.0
296.068115	22907160.0
296.127594	577465.3125
297.071198	1637236.0
297.578186	12793.129883
309.480499	17245.359375
311.091614	40754140.0
312.094604	3237682.0
312.718506	15712.709961
329.103302	9942.509766
355.081787	299752.09375
356.084412	27138.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117195
PEPMASS=711.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulindac - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117195
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117195
SCANS=1944
233.079407	12399.830078
235.091293	10688.790039
243.083206	11358.269531
248.064606	287332.59375
248.098694	20206.900391
248.105194	19309.609375
249.070206	31404.439453
251.088394	38949.808594
261.07251	961281.6875
261.1203	24528.480469
262.079803	391837.1875
263.088013	1626771.0
263.138397	39906.289062
264.095398	682957.625
265.098907	40989.691406
266.021393	32937.050781
267.028809	110130.5
274.047913	14240.089844
275.054199	63773.058594
276.0625	33099.699219
277.052612	20463.449219
278.058289	14951.040039
279.029114	27886.189453
279.066315	20557.550781
279.119812	81331.648438
280.036713	260418.09375
280.0737	17294.169922
281.044495	998855.0
282.049896	79094.84375
293.045288	109688.5
294.051514	29139.830078
295.061005	1396813.0
296.068115	26949980.0
297.071198	1841938.0
297.11261	33838.140625
297.130615	40685.808594
311.091705	47069540.0
312.094604	3579056.0
312.712708	10128.870117
329.102814	22732.5
355.081787	349013.6875
356.084808	30252.160156
437.384308	8995.219727
609.239807	10297.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117197
PEPMASS=711.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulindac - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117197
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117197
SCANS=1945
198.257599	132783.0
248.064499	596613.5
261.072388	1474523.0
262.080292	586510.125
263.088013	2856236.0
264.095398	1211112.0
265.102295	173276.90625
267.029297	201400.0
280.038086	274982.09375
281.044708	1610176.0
295.060486	2755494.0
296.068115	48715760.0
297.071503	3152039.0
311.091492	89273536.0
312.09491	6459636.0
355.080688	602953.625
623.191223	2576761.0
624.195312	610896.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117200
PEPMASS=711.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulindac - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117200
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117200
SCANS=1946
234.386993	191887.296875
248.066101	291549.0
261.072205	1213569.0
262.078888	565939.0
263.087891	2396133.0
264.095612	1126048.0
267.028198	232763.59375
279.118408	237031.40625
281.044403	1291614.0
295.060394	1866201.0
296.068115	40257520.0
297.071198	2409054.0
311.091492	74031840.0
312.094696	5284067.0
355.080902	706258.875
392.817596	194326.90625
392.892792	198360.5
623.192383	1262091.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117202
PEPMASS=711.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulindac - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)C)F)CC(=O)O
INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
INCHIAUX=MLKXDPUZXIRXEP-MFOYZWKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117202
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117202
SCANS=1947
261.072601	444755.3125
262.08139	242772.5
263.088013	794127.875
264.095306	278236.3125
280.037689	128996.601562
281.0448	551019.3125
295.060486	720365.625
296.068115	15321400.0
296.127197	406841.8125
297.070892	850279.125
311.091614	28040800.0
312.094788	1970805.0
352.666595	149404.09375
355.081604	253495.0
623.18927	476404.90625
697.896973	142691.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117204
PEPMASS=437.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Betamethasone - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117204
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117204
SCANS=1948
84.267097	590297.8125
99.045197	680305.375
103.412201	548687.1875
110.486298	545134.625
121.065498	2690912.0
123.045403	842343.3125
137.061203	635686.375
149.060699	2614516.0
157.066605	852203.3125
165.0569	1234303.0
169.066696	1130087.0
172.053299	1161973.0
173.060898	823013.8125
175.0401	1701775.0
176.047699	1670752.0
185.061295	1158217.0
186.068802	3162203.0
187.077103	702921.625
190.063904	3028870.0
191.071396	1011924.0
194.073593	1890665.0
203.071503	925049.125
204.078796	1716974.0
221.132095	771862.625
222.068497	852454.875
223.077194	1524307.0
237.130096	658622.8125
241.343597	551632.0
247.114395	1090667.0
263.110413	1108902.0
264.118408	610967.6875
265.12381	5899189.0
269.859894	638647.3125
277.087402	5710568.0
279.102509	2653672.0
279.133606	780588.625
289.125214	972454.125
290.094391	725877.125
291.103394	4093333.0
292.110992	26136680.0
293.11731	3294458.0
305.119293	646419.375
307.134491	33170700.0
308.137909	1289311.0
310.12149	8230663.0
325.144714	16121470.0
327.140106	1063403.0
341.17691	1056054.0
343.172607	838486.5
345.150909	4340979.0
361.182495	71865528.0
362.18631	2013587.0
390.497803	607479.8125
393.294189	642250.375
437.200592	1074411.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117206
PEPMASS=437.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Betamethasone - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117206
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117206
SCANS=1949
51.257999	623140.6875
51.976501	687702.3125
53.304699	638710.6875
60.5783	638927.0
121.066002	2059088.0
123.045403	1160944.0
135.044693	932323.0
137.0616	963485.625
145.065903	640348.125
147.268204	637389.3125
149.060394	2293297.0
149.072601	644459.125
157.066803	748377.625
161.061996	1155669.0
163.077896	779306.875
165.056198	883172.5
172.053299	1790702.0
173.061096	1293478.0
175.039703	1886754.0
176.048706	1289879.0
186.068497	3305961.0
189.055496	715967.625
190.063705	2288650.0
191.072403	1213205.0
194.074295	1556480.0
203.071899	730968.625
204.080307	1047528.0
222.068497	1158523.0
223.077393	1584071.0
247.114502	912007.0
247.429001	679295.5
263.108185	1395302.0
265.123291	5345050.0
277.086914	5776546.0
279.103394	2949027.0
279.137085	753062.0
289.123901	1823792.0
291.102509	5447371.0
292.110901	27039450.0
293.118011	3440211.0
307.134399	37731112.0
308.140106	1362503.0
310.121399	8693898.0
325.144714	18995280.0
327.140106	916632.8125
343.172699	1187260.0
345.150208	5343347.0
361.182495	82051608.0
362.185699	3391287.0
403.738098	649053.1875
437.198303	2033526.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117208
PEPMASS=437.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Betamethasone - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117208
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117208
SCANS=1950
62.119598	573625.1875
68.220703	565192.3125
80.553902	609481.125
106.655296	569141.8125
121.065598	2922258.0
123.0457	699330.625
124.052002	731372.3125
129.500793	593792.0
137.061096	898014.8125
149.060806	2423158.0
161.060699	1128578.0
165.055695	1195181.0
169.066803	831558.5
171.081802	729873.125
172.053299	1063258.0
173.061798	1534108.0
173.495102	1630614.0
175.040207	1253013.0
176.047394	1885999.0
185.061005	1245769.0
186.068497	3001804.0
189.056	909645.125
190.063202	2337440.0
191.070908	1686939.0
194.074005	2023271.0
195.081497	697309.625
221.134995	603486.625
222.069702	1348659.0
223.077194	2036500.0
261.093201	796900.875
261.12561	673376.625
263.108398	1637627.0
264.116913	1303945.0
265.123688	6588092.0
277.087097	4789338.0
279.102905	2249304.0
289.122894	1774843.0
290.097504	787656.125
291.102905	6178351.0
292.110687	29281140.0
293.116699	2639549.0
305.119812	804133.375
307.134308	40582640.0
308.138611	2101744.0
309.113586	795385.8125
310.121307	9137718.0
325.144592	20636830.0
327.140015	1805086.0
341.175201	908164.625
343.172913	1193601.0
345.151398	3584368.0
361.182312	74379616.0
362.186493	1635104.0
437.199585	1395525.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117209
PEPMASS=437.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Betamethasone - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117209
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117209
SCANS=1951
76.227097	548600.0
77.153999	499473.8125
80.286003	566649.125
121.065598	3023627.0
133.066605	535090.0
135.434097	520050.5
137.060806	700534.625
149.060699	2749492.0
154.805801	467084.90625
157.065994	601164.375
159.081802	520438.90625
165.054504	1087098.0
169.065796	927004.8125
171.0811	673594.125
172.052795	986047.625
173.060898	1282203.0
173.519104	1310076.0
175.039307	983661.875
176.047897	1463776.0
185.059006	701014.8125
186.068497	2905865.0
190.063004	2413384.0
194.073593	1578365.0
202.059097	365.98999
221.134598	817733.625
222.069504	1341644.0
223.076401	1471656.0
247.112	635522.125
263.107208	1177182.0
264.116608	836939.3125
265.123596	5064891.0
277.087311	4605017.0
279.10321	2115563.0
279.140503	650549.875
289.125885	1041859.0
291.102814	4105912.0
292.110809	22636140.0
293.117188	1994976.0
305.119202	1245756.0
306.126404	634709.0
307.134186	27276650.0
308.140289	1014862.0
310.121399	6787612.0
315.742706	606889.125
317.193207	680075.1875
325.144806	14628250.0
343.171997	641554.8125
345.151703	3270356.0
361.182587	62356168.0
362.185913	2026179.0
437.19989	1454414.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117211
PEPMASS=437.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Betamethasone - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117211
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117211
SCANS=1952
53.693401	382402.5
62.894001	411195.3125
66.962898	420073.3125
102.920601	442330.6875
109.3274	411176.90625
121.029602	439627.8125
121.065804	2203979.0
122.817101	393978.90625
136.052994	579712.1875
149.060806	1035229.0
165.055893	1258286.0
169.066299	806968.8125
172.053604	914201.625
173.061203	462530.90625
175.040298	851045.625
176.047699	1099527.0
185.060898	752644.375
186.068405	2056627.0
190.063705	1802230.0
191.072205	755037.3125
194.073807	1236745.0
195.080994	442023.5
222.068298	1238632.0
223.076904	1065154.0
237.129501	513236.6875
246.863098	427247.59375
247.113693	849129.625
261.093414	481902.0
263.109497	928395.1875
265.123505	3780747.0
277.087006	3926569.0
279.103302	1188801.0
289.125397	993298.8125
291.102814	3225290.0
292.110809	17414900.0
293.117615	2367966.0
305.121307	647048.3125
306.129913	548850.125
307.134399	22809540.0
308.1409	874414.625
309.115112	698064.125
310.121399	5640901.0
325.144714	12763900.0
327.141602	804546.125
345.152802	2291701.0
361.182495	58477128.0
362.184998	1661322.0
437.199005	1612413.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117213
PEPMASS=437.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Betamethasone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117213
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117213
SCANS=1953
144.728302	522117.3125
311.165405	1176212.0
325.152802	673364.8125
341.176514	639556.8125
361.182587	571412928.0
362.186188	33244680.0
362.239685	606292.1875
373.183014	1085386.0
391.145203	747069.8125
391.193298	9689336.0
443.656403	533225.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117215
PEPMASS=437.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Betamethasone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117215
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117215
SCANS=1954
115.182503	350348.5
146.254395	508925.59375
155.321198	496365.1875
172.899597	582550.8125
173.518707	2064804.0
204.571503	517123.40625
283.837708	547972.375
311.165894	1916945.0
341.180115	727555.375
361.182587	649131328.0
362.186096	38591112.0
373.184509	1073811.0
391.145203	770866.8125
391.193512	9107999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117217
PEPMASS=437.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Betamethasone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117217
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117217
SCANS=1955
173.521606	1258073.0
188.001907	666115.875
262.846313	603086.875
311.167908	1478461.0
329.062805	715286.8125
331.173798	1061572.0
341.177094	955340.375
361.182587	629052672.0
362.186096	39729912.0
391.193207	9888482.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117219
PEPMASS=437.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Betamethasone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117219
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117219
SCANS=1956
115.156502	388168.09375
146.270798	651306.875
170.660202	515561.8125
248.955399	640505.8125
311.165985	1536539.0
331.173798	867841.875
336.209808	654449.1875
361.182587	466365504.0
362.186188	24986070.0
391.193207	6252482.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117221
PEPMASS=437.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Betamethasone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117221
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117221
SCANS=1957
162.733994	312773.6875
173.283798	326871.1875
188.484604	379156.90625
227.459	374700.1875
235.281403	420444.90625
279.088806	370967.5
303.379608	366158.40625
311.165192	794923.8125
361.182587	282365312.0
362.186188	14661050.0
373.186188	526934.1875
391.193604	4581397.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117223
PEPMASS=451.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Betamethasone - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117223
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117223
SCANS=1958
51.086102	7856.470215
57.034698	8989.469727
57.975601	780683.8125
58.975101	23099.890625
58.979	39435.941406
59.013699	938712.625
59.971401	73901.070312
66.793404	7789.77002
71.050102	27942.740234
78.581497	8627.05957
81.034599	38587.128906
83.129898	11966.150391
85.029503	16488.380859
89.567902	7910.200195
93.034401	12791.139648
95.049797	15339.660156
97.029099	7961.700195
98.011299	8344.790039
99.044998	146930.09375
105.071098	16514.0
106.042603	11134.849609
107.050201	34222.660156
109.029701	10365.290039
109.066002	33464.738281
111.0812	10393.219727
119.0504	37677.101562
120.057999	26375.169922
121.029503	133248.5
121.065903	580205.625
122.037498	40635.730469
122.069504	12982.889648
123.045197	173019.5
123.081299	12079.650391
125.061203	12087.299805
129.070694	15387.639648
133.065994	83913.75
135.045303	79518.929688
135.081696	15399.830078
136.052994	78761.882812
137.060806	179713.296875
139.076508	82033.3125
143.050293	11491.639648
145.065506	63142.699219
147.045197	22055.109375
147.081406	44193.808594
148.052795	66137.476562
149.060806	475526.0
150.063995	16643.160156
156.057693	12043.629883
157.065994	104473.296875
158.037292	18891.419922
158.469803	8339.280273
159.081497	116796.898438
160.052704	13286.120117
161.060806	131014.796875
161.096497	10907.290039
162.068497	42056.550781
163.076401	68144.226562
165.055801	268324.3125
167.086899	28683.580078
169.065796	185439.203125
170.071198	10247.129883
171.045197	41970.75
171.081299	119803.101562
172.052994	257380.796875
173.060699	250322.296875
173.097	19637.339844
174.067703	9024.629883
175.039902	247160.5
175.076202	69643.960938
176.047699	355057.40625
176.083694	30259.349609
177.052307	15849.150391
180.058701	13286.629883
181.065704	10439.019531
181.256302	7971.359863
182.074097	16421.539062
183.081696	38517.910156
185.060593	174742.0
185.097198	10254.950195
186.068405	742065.375
187.075699	120639.796875
188.047897	29918.970703
189.055603	137310.703125
189.0923	64110.089844
190.0634	650982.8125
191.071106	256991.0
191.107605	42172.050781
192.077805	13708.969727
193.065399	16616.730469
194.073593	348097.59375
195.081299	104509.203125
197.095398	10370.870117
199.076996	19373.369141
200.084305	22703.039062
201.0923	27588.509766
203.105804	15622.200195
205.085693	10155.05957
206.0737	61877.660156
207.082596	21136.730469
207.102905	10598.480469
208.089294	32749.720703
209.096893	82945.5
210.103394	12713.009766
211.075806	18775.109375
212.083206	12451.870117
219.081696	11291.280273
219.118393	27945.300781
221.097504	23264.560547
221.133408	143851.703125
222.043594	12849.139648
222.068405	333423.5
223.076202	402492.8125
223.113693	54068.328125
224.079407	20609.699219
225.091293	18639.150391
226.098602	13579.129883
227.107407	48303.0
232.089096	30660.410156
233.096802	41959.300781
235.076706	13666.040039
235.112793	55273.410156
236.083694	12762.959961
236.1203	84845.820312
237.092194	25809.099609
237.128098	99622.828125
241.123306	120571.101562
245.097	14159.400391
246.070404	18485.839844
246.104507	62326.441406
247.080002	15170.400391
247.112701	223812.703125
248.087006	12382.240234
248.119507	43715.820312
249.091797	58425.179688
249.127808	32301.650391
250.064194	12152.919922
250.097107	14823.339844
251.107697	29452.859375
251.143707	37762.140625
253.121506	12144.290039
255.103104	14091.839844
255.134903	9373.19043
259.075806	10715.910156
259.114685	9861.910156
260.08429	10654.540039
261.092194	131111.59375
261.128113	63594.308594
262.099396	33904.03125
263.075104	22417.509766
263.107697	377930.59375
263.143005	60668.140625
264.115387	252181.5
265.088501	55305.800781
265.123413	1310265.0
266.094604	13911.660156
266.128387	106807.5
269.119202	9949.169922
273.091187	25197.609375
274.100098	107156.796875
275.075806	17117.830078
275.107513	76437.867188
276.079712	17441.869141
276.111786	11739.009766
277.087097	1439890.0
277.122406	118729.101562
278.092407	98281.773438
278.130005	23072.210938
279.1026	695540.625
279.139099	251645.296875
280.106903	50984.359375
280.141113	17885.580078
281.117188	43311.058594
281.154114	32545.890625
282.126709	24762.429688
283.133514	29903.330078
287.108887	17850.769531
288.116089	15308.780273
289.088287	19272.220703
289.123505	383763.0
290.094788	182434.90625
290.127808	23363.349609
291.063599	11310.320312
291.102814	1379054.0
292.110291	7961070.0
293.116486	1073915.0
294.121185	25911.210938
295.097687	37870.191406
297.149506	53481.019531
305.118408	353292.90625
305.652802	17793.779297
306.125793	194622.703125
307.133911	10713030.0
308.138214	735058.1875
308.623688	23655.269531
309.113098	132617.203125
309.149414	15008.410156
310.120911	2914966.0
311.125	153684.796875
311.165497	64475.460938
312.116699	42041.710938
323.165314	85280.132812
325.144501	6446443.0
326.148102	396305.5
326.768799	11258.160156
327.140015	473903.3125
328.143402	26162.609375
341.175507	207046.203125
343.171692	307453.8125
344.174591	30113.039062
345.150787	1511320.0
346.154205	77237.007812
353.175201	14986.700195
359.292786	44932.238281
361.182098	23915960.0
362.185486	1345734.0
362.292297	12313.860352
363.085205	43164.230469
373.181885	53383.710938
391.193695	51480.539062
451.212585	44693.808594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117225
PEPMASS=451.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Betamethasone - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117225
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117225
SCANS=1959
57.975498	804939.3125
59.013599	1303588.0
61.409302	193491.5
99.044296	229457.296875
109.471497	185230.796875
121.029297	449953.6875
121.065804	1305545.0
123.044899	309445.09375
137.061005	362345.0
149.061295	433992.6875
150.933197	186626.0
161.061005	218565.5
165.055206	353967.3125
169.065796	387671.40625
171.081802	305472.0
172.052704	406034.8125
173.060303	579003.3125
175.039597	342097.90625
176.048096	533431.1875
185.060196	409232.3125
186.068695	1267533.0
189.055695	387762.5
190.063507	1277557.0
191.071396	368896.0
194.073395	647590.125
201.070999	240493.0
201.290298	267834.59375
203.070496	449750.3125
204.078995	655980.5
221.132706	334534.40625
222.067703	399697.90625
223.075699	767291.125
237.130707	218574.296875
247.112106	442118.09375
261.092285	282787.90625
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263.107391	926118.3125
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265.123505	2888154.0
275.109589	267012.0
277.087006	3191044.0
277.120605	276398.09375
279.102509	1157580.0
279.139313	601055.3125
289.123596	978092.125
290.093903	313899.3125
291.102905	3434878.0
292.110504	16716020.0
293.117188	1836758.0
305.11731	633381.8125
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325.144806	13568900.0
326.148285	810004.875
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341.17511	370453.90625
343.170685	696900.125
345.151215	3191711.0
346.155304	275338.3125
361.182709	56368848.0
362.18631	3870468.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117228
PEPMASS=451.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Betamethasone - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
INCHIAUX=UREBDLICKHMUKA-DVTGEIKXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117228
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117228
SCANS=1960
55.685101	143310.203125
59.013699	545405.8125
92.352303	177252.59375
104.848801	159290.296875
117.967796	170153.0
121.065697	191954.203125
149.059601	186718.203125
173.506104	370825.40625
176.047699	383256.40625
186.068497	206104.796875
190.063507	324236.90625
194.074203	193758.5
204.078995	202802.203125
263.1091	170435.5
264.117096	160023.09375
265.123688	787136.1875
277.086792	1052151.0
279.10321	334303.8125
289.126709	240069.59375
291.102905	896715.3125
292.110413	5076419.0
293.116394	676544.125
305.116913	399606.0
307.134094	7553875.0
308.137695	704408.125
310.121094	1750110.0
314.640106	184825.296875
325.144806	4851910.0
326.148102	404013.8125
327.140289	241042.90625
343.170502	162561.703125
345.151489	1180957.0
361.182495	19763560.0
362.185089	1210340.0
437.907013	169861.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117231
PEPMASS=434.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Valsartan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117231
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117231
SCANS=1961
59.096802	215114.09375
81.551201	245979.40625
86.9151	270331.5
93.1782	280621.09375
99.081802	288111.8125
100.076698	1653726.0
101.060799	1887251.0
114.092697	529525.8125
116.071602	11356500.0
117.045898	300215.3125
125.097	1024054.0
141.128494	3177407.0
156.139297	5385952.0
165.072693	417778.0
173.521103	1028371.0
173.543701	245236.703125
178.078796	15823910.0
179.086594	44255280.0
179.106003	1645077.0
179.114197	1340234.0
180.089996	1479639.0
192.082001	6765558.0
192.103302	291954.8125
193.829193	287152.40625
194.098099	358797.09375
195.081497	244455.203125
200.129105	420751.40625
201.024506	275615.90625
204.081497	588490.5
205.102905	454300.09375
206.084503	955886.375
207.093002	1706595.0
222.102798	255210.203125
234.091293	362409.8125
234.130707	308473.6875
235.098907	3228868.0
248.144196	802685.875
250.110901	338343.8125
254.423004	286306.09375
276.150299	2275791.0
294.152496	552417.875
304.127289	212024.59375
304.157501	2076983.0
307.14621	1168065.0
323.221191	225640.203125
332.203613	541577.1875
350.162506	7243166.0
390.233307	436570.5
391.202209	1188989.0
434.220306	9582544.0
435.225311	477039.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117233
PEPMASS=434.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Valsartan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117233
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117233
SCANS=1962
54.6884	298215.1875
79.918701	254523.0
81.071098	319531.6875
83.050301	360414.1875
98.008202	270522.59375
99.0812	329248.6875
100.076599	1585724.0
101.060501	1780226.0
103.709801	262954.0
114.092796	409356.40625
116.071503	10547090.0
116.081902	735662.875
117.045799	460141.3125
125.096802	973871.8125
141.128403	2700787.0
156.139099	5066212.0
165.070999	621556.8125
173.494507	1274309.0
178.078705	15553100.0
178.097794	602799.875
179.086594	43092140.0
179.105896	1617863.0
179.114105	1363907.0
180.090195	902603.125
192.081894	6059541.0
204.082993	530203.0
205.103104	483176.3125
206.085495	919653.8125
207.092606	1477948.0
222.105499	290577.90625
226.852798	286428.59375
235.098907	2521866.0
244.171997	329224.59375
248.146698	633100.8125
250.111298	400662.0
276.149994	2395508.0
294.149811	502486.09375
304.157288	1828950.0
307.144714	1051337.0
350.162415	7237887.0
371.40799	291964.09375
391.203308	1422936.0
434.220001	9236660.0
435.224091	529883.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117236
PEPMASS=434.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Valsartan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117236
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117236
SCANS=1963
67.710297	259061.296875
82.746902	279663.3125
83.050102	277809.90625
100.076599	1753435.0
100.8908	232170.5
101.060501	1641106.0
114.092796	338645.09375
116.071602	10274960.0
117.046204	507549.8125
122.971603	222817.90625
125.097198	709969.0
141.128296	3041473.0
156.139206	3823848.0
165.071198	602311.6875
173.521698	612480.6875
178.078705	16385390.0
179.086594	42875808.0
179.106094	1513467.0
179.113693	1243605.0
180.089905	1342311.0
192.081802	5971575.0
204.083206	613432.625
205.102997	477084.1875
206.085602	687864.875
207.092697	1512043.0
222.105804	318800.5
234.092102	377538.3125
235.099197	2538890.0
248.1474	450851.3125
250.110199	330120.40625
276.150909	1810382.0
278.158203	340908.40625
304.156891	2086155.0
307.145294	1104122.0
332.204803	363514.3125
350.162598	5901313.0
378.913513	266557.6875
391.20401	1279909.0
430.573212	284184.6875
434.219788	6911212.0
435.225494	287218.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117238
PEPMASS=434.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Valsartan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117238
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117238
SCANS=1964
52.5042	245537.5
56.934601	204880.796875
75.193703	197405.90625
90.658096	211953.09375
91.401299	203228.09375
99.081497	277486.5
100.076599	1628448.0
101.0606	1894104.0
116.071602	10589120.0
116.081902	657480.125
117.046501	439038.40625
125.097	627141.875
141.128494	2592700.0
156.139206	4610151.0
165.070999	809247.125
165.866806	228964.59375
173.496704	2033876.0
177.071899	213859.59375
178.078796	16150400.0
178.097702	637522.5
179.086594	43071920.0
179.106094	1632070.0
179.113998	1285400.0
180.089996	1385933.0
190.066299	258629.296875
192.082001	6115638.0
204.082199	606178.375
205.102905	494519.59375
206.084	800962.6875
207.092804	1583277.0
235.099304	2902983.0
241.758408	243493.09375
244.171295	326223.8125
248.144394	645518.875
250.110596	309113.90625
276.150391	1941847.0
294.149902	398294.8125
304.157013	1906813.0
307.14621	1223966.0
332.204803	518931.90625
350.162598	5839777.0
390.228394	236079.0
391.203186	990067.875
391.253998	295366.0
434.220215	8167517.0
435.225494	415871.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117241
PEPMASS=434.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Valsartan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117241
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117241
SCANS=1965
68.291702	253309.703125
76.192001	296526.90625
83.0504	302082.1875
99.081703	251088.59375
100.076599	1258766.0
101.0606	1557056.0
101.068703	434337.6875
113.412598	278501.40625
116.071602	8313623.0
116.081902	579156.125
117.046501	284193.3125
125.097198	723112.1875
141.128403	2484505.0
156.139206	4032062.0
165.071594	666775.875
178.078796	13956280.0
179.086594	36579048.0
179.106094	1188049.0
179.114304	1193958.0
180.090302	740095.3125
192.081894	5381745.0
204.082794	637104.625
206.085602	761065.5
207.092697	1168581.0
213.570801	321270.0
234.092896	369855.90625
235.098694	1901266.0
248.143402	557846.625
250.111893	474988.5
267.851593	302890.1875
276.150208	1731139.0
294.151489	577315.1875
304.156891	1872245.0
307.145294	815634.875
350.162811	4779314.0
387.14621	298573.90625
391.201996	930883.5
434.220093	6667020.0
435.229797	507383.0
443.947388	290415.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117243
PEPMASS=434.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Valsartan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117243
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117243
SCANS=1966
138.582596	178683.59375
141.128403	736823.625
156.139404	844964.1875
171.526703	188794.0
178.079102	396189.0
179.086594	18952530.0
179.106003	625294.125
180.090302	585392.125
190.024902	192647.0
192.082001	1696907.0
200.129395	663951.1875
228.298004	207459.0
235.099106	831311.6875
276.142609	442323.40625
278.156097	469294.90625
294.150391	5271757.0
304.157196	5373352.0
305.162109	403806.59375
307.146088	2183650.0
316.209106	545269.625
322.157013	788831.875
334.218109	306256.0
338.259613	273128.0
350.162689	171435296.0
351.165802	9812525.0
362.223907	899350.125
390.230896	2845133.0
391.203613	30896930.0
392.206512	1968828.0
406.214508	1554785.0
416.157501	316311.6875
416.210114	3920569.0
417.21051	343710.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117245
PEPMASS=434.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Valsartan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117245
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117245
SCANS=1967
114.167099	182175.796875
134.125305	271010.90625
141.128204	642908.5
156.139999	535239.625
178.079605	725424.875
179.086594	19606390.0
179.106094	689043.125
180.090103	721902.125
192.082397	1447428.0
200.128799	818296.5
221.135406	290603.09375
235.098297	790703.3125
248.146301	506418.1875
276.140991	667947.125
278.157013	609976.6875
294.150391	5436187.0
294.877197	263243.09375
295.153809	334288.59375
304.157288	4140823.0
307.145599	2850773.0
316.209015	600749.625
322.156586	691648.6875
332.20401	302497.6875
334.218414	633527.8125
350.162689	190056704.0
351.165894	10194220.0
362.224701	1078480.0
390.230804	3337066.0
391.203613	35325040.0
392.206909	2192872.0
406.214294	2860668.0
416.158813	328711.1875
416.209808	4816482.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117247
PEPMASS=434.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Valsartan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117247
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117247
SCANS=1968
120.999397	192707.40625
136.689804	191523.5
141.128601	893021.375
141.139008	192238.5
146.221298	289903.5
156.139603	504214.09375
165.756699	187085.296875
173.496597	1925766.0
178.079697	275757.6875
179.086594	18544790.0
179.106003	579414.0
180.090195	442597.8125
192.082199	1851611.0
200.129303	675213.625
235.099106	475631.0
276.140991	432498.1875
279.548401	249459.40625
294.150391	5076573.0
304.157104	4335357.0
305.160309	326205.0
307.144989	2225955.0
316.206909	644240.125
322.158508	616192.875
334.217194	611184.8125
350.162689	181889408.0
351.165894	9377084.0
351.217407	276197.1875
362.225098	1116436.0
390.230591	2998592.0
391.203613	33725488.0
392.206696	1942565.0
401.724487	335657.3125
406.214508	1919142.0
416.210114	4694425.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117249
PEPMASS=434.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Valsartan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117249
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117249
SCANS=1969
122.314499	154164.703125
128.572495	178231.59375
141.128098	696534.625
150.012894	175143.5
156.139999	446223.90625
178.079193	322446.8125
179.086594	15161660.0
180.091202	425507.40625
192.082596	1454664.0
200.129898	583258.3125
235.099503	692608.8125
248.145996	390273.6875
294.150299	4560644.0
304.157196	4750839.0
307.146088	1614534.0
316.208588	505792.5
322.156891	602305.875
334.218811	526263.625
350.162689	153188496.0
351.165985	7593951.0
362.224304	802912.8125
390.230499	2724310.0
391.203491	27278970.0
392.20639	1588806.0
406.214203	2012614.0
416.209991	3357861.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117252
PEPMASS=434.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Valsartan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117252
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117252
SCANS=1970
131.273895	136306.59375
132.339294	134531.703125
141.129593	336112.09375
154.000702	160205.09375
156.139893	376218.59375
173.5177	2086948.0
179.086594	11286990.0
179.105392	530181.1875
180.091705	339138.3125
192.082001	1004988.0
197.401398	178737.203125
200.130005	242714.40625
206.0952	166779.296875
221.446503	189988.0
232.866898	207417.5
235.100296	278894.3125
235.151505	211102.703125
276.141388	297985.90625
278.157288	315696.8125
294.150513	3289410.0
304.157501	3105985.0
307.145386	1268643.0
316.209686	468092.0
322.157501	246185.90625
328.828094	215615.90625
328.872009	186940.296875
334.21991	309044.59375
350.162689	113440304.0
351.165894	5538230.0
362.225708	799981.125
390.230713	2009165.0
391.2034	19742940.0
392.206696	1214192.0
406.214508	1459226.0
416.160309	214944.09375
416.2099	2766184.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117254
PEPMASS=434.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Valsartan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117254
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117254
SCANS=1971
53.743099	417156.3125
73.7715	407152.59375
83.050201	449876.40625
100.076599	4592978.0
101.060699	4987598.0
111.604897	442680.09375
114.092697	686391.125
116.071602	28662400.0
117.0457	1046702.0
125.097	2002757.0
141.128403	7112457.0
142.805206	460385.1875
156.139404	11743610.0
165.070999	1487264.0
171.434906	437807.09375
173.505402	815514.6875
178.078705	38096620.0
179.086502	109464400.0
180.089798	3333831.0
190.066193	580199.3125
192.081894	17106550.0
194.098999	591422.8125
195.081207	749562.8125
200.130493	989777.875
201.288895	803808.625
202.874893	686345.6875
204.081894	1768529.0
205.102295	1336615.0
206.0849	2851459.0
207.092697	4722262.0
221.131699	479238.40625
222.103806	688925.625
234.090302	1108108.0
234.129395	479404.09375
235.098602	9943231.0
246.127304	504109.40625
248.144302	2660931.0
248.621201	539846.5
250.108795	1139976.0
267.619812	415073.0
276.150391	10352300.0
277.151794	550963.375
278.156189	962797.8125
294.150513	2087912.0
304.156799	10562340.0
307.145599	5441803.0
313.290405	476572.1875
316.207703	586751.125
332.201996	2072968.0
350.162598	36909712.0
351.1651	1785206.0
362.224213	1336622.0
390.230103	1797378.0
391.203186	8365792.0
392.20639	619107.8125
406.209106	499136.0
416.210785	913488.625
419.213806	563520.8125
431.851013	526242.5
434.219604	58312080.0
435.222412	4285312.0
439.997406	529001.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117256
PEPMASS=434.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Valsartan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117256
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117256
SCANS=1972
70.0065	401249.5
81.303596	371959.3125
82.291496	352565.8125
83.050301	617594.375
99.080704	520068.40625
100.076599	2933285.0
101.060699	3515850.0
114.0924	727898.0
116.071602	18527260.0
117.045998	1088619.0
123.337097	358879.8125
125.097298	1885389.0
135.917297	394273.0
141.128403	5732160.0
156.139496	8632835.0
165.070908	1292826.0
178.078598	27033330.0
179.086502	83690192.0
180.089996	2434027.0
180.475296	441882.0
192.081802	13305970.0
194.097107	482724.8125
195.081802	386107.09375
200.1297	872063.0
201.070908	519130.1875
201.2892	574447.5
202.872101	636170.375
204.081894	1732607.0
205.102707	1071138.0
206.084793	2003636.0
207.092697	3479587.0
212.404694	378592.8125
219.1203	403691.0
234.089203	714267.375
234.129395	594366.8125
235.098694	7385637.0
248.143997	1767069.0
250.110596	921128.8125
252.382507	465067.8125
276.150085	5653200.0
277.145599	426656.09375
278.157898	715637.125
294.149109	2437233.0
304.157013	8951705.0
307.145203	4395994.0
332.202209	2256512.0
334.216888	567649.3125
350.162506	37310368.0
351.165314	1933905.0
362.225006	855874.0
390.230286	1794677.0
391.202911	8214951.0
406.213287	648756.875
416.211609	612614.3125
434.219604	56783580.0
435.22229	2861518.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117259
PEPMASS=434.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Valsartan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117259
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117259
SCANS=1973
54.110298	534846.8125
68.532997	476743.6875
83.050003	652304.5
99.0811	694174.875
100.076599	3479320.0
101.060699	4616435.0
114.092003	623710.625
116.071602	22555080.0
117.045303	727995.125
118.256699	501767.1875
122.673897	460945.90625
125.097	2098836.0
141.128296	5664218.0
145.978806	427491.5
154.161194	424761.3125
156.139404	9782863.0
161.174301	425327.59375
165.071304	1215983.0
178.078598	34562540.0
179.086502	93352304.0
180.089706	2932443.0
184.404495	413680.8125
192.081802	14631080.0
194.096497	547222.375
200.129105	774645.875
204.082001	2072743.0
205.1017	1248175.0
206.084793	2151569.0
207.092606	3826181.0
234.090195	873555.625
235.098694	6481112.0
248.144394	1647579.0
250.109604	1561431.0
276.150513	6963899.0
278.158508	1076079.0
294.149902	2106685.0
304.156891	8104479.0
307.145111	3652781.0
316.210297	553532.375
322.154694	717577.3125
332.201294	2295355.0
350.162415	31673320.0
351.163391	1551674.0
362.225189	997143.1875
390.231293	1544860.0
391.203308	7619162.0
416.212311	658216.375
434.219604	51635080.0
435.222107	3647708.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117261
PEPMASS=434.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Valsartan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117261
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117261
SCANS=1974
62.628899	336530.5
70.662102	400089.1875
74.426498	363443.90625
83.026299	355143.1875
87.799202	402761.3125
99.081398	656678.0
100.076599	3208795.0
101.0606	4366860.0
114.0923	638196.625
116.071602	26278770.0
117.045799	981600.3125
125.097099	1622744.0
141.128403	7056813.0
156.139404	9894095.0
165.070404	1000264.0
178.060196	679562.3125
178.078705	35309900.0
179.086502	98807072.0
180.089798	2860087.0
190.066299	623443.875
192.081894	16181790.0
193.085205	527196.5
194.097702	486424.59375
195.081604	437819.3125
196.089294	487622.5
200.129593	782518.375
204.082306	1635546.0
205.101105	931105.8125
206.085007	2226518.0
207.092804	3999687.0
222.102493	667601.625
234.091507	833424.625
234.128098	581648.6875
235.098495	7501706.0
244.169006	860457.5
248.144897	1679997.0
250.109894	870084.3125
276.150513	8907216.0
277.150513	928146.125
278.156311	594538.8125
294.149902	1897186.0
304.156799	7915203.0
307.144897	4764146.0
332.201294	1840507.0
350.162506	32824060.0
351.166199	1738957.0
362.225891	780596.375
390.229187	1363039.0
391.202911	6127017.0
406.214996	513861.1875
416.206207	554606.8125
434.219604	48367560.0
435.222595	3157659.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117263
PEPMASS=434.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Valsartan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117263
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117263
SCANS=1975
80.726303	444709.5
83.050102	698592.1875
99.081398	1018867.0
100.076599	3672813.0
101.060699	4036068.0
102.597603	433621.5
107.588898	452456.8125
108.579399	441958.0
114.092201	725121.875
116.071602	25391230.0
117.0457	1000870.0
125.097099	2005795.0
125.536201	440581.90625
141.128403	7395434.0
156.139496	11117830.0
165.070908	1406052.0
178.078705	35596968.0
179.086395	98344288.0
179.410004	536262.0
180.089798	3078160.0
192.081894	16643990.0
193.084595	540622.875
194.096893	739669.3125
195.081406	438849.40625
200.128799	1089187.0
204.081497	1491144.0
205.102203	1072372.0
206.084793	2990509.0
207.093094	3952771.0
222.104202	685311.6875
234.089401	859906.1875
235.098694	7782788.0
236.099594	685585.3125
248.144394	2424474.0
250.109497	1315144.0
276.150513	7476102.0
294.150085	2170224.0
304.156586	7800598.0
307.145203	5024520.0
310.281586	479503.0
332.201508	1988069.0
350.162506	38480340.0
351.163513	1274746.0
362.225006	1170282.0
390.230194	1423876.0
391.202789	8508660.0
406.21579	543265.5
416.209503	940285.625
434.219513	56921220.0
435.223114	2665572.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117266
PEPMASS=434.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Valsartan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117266
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117266
SCANS=1976
114.394798	246577.59375
141.128204	1483771.0
143.965607	254438.0
154.252899	307574.3125
156.139404	1132860.0
159.805099	307590.90625
178.079102	796434.6875
179.086594	33406560.0
180.089996	825046.125
192.081894	2828333.0
200.129395	1410382.0
201.2901	675550.8125
202.873703	767262.1875
235.098694	1488463.0
248.145096	754985.5
273.000214	344802.0
276.143188	731558.8125
278.156891	569635.125
294.150696	10707210.0
295.154999	498422.6875
304.15741	9576793.0
305.159912	438184.40625
307.145813	3775751.0
316.208008	1045503.0
322.156494	1325948.0
332.203491	707505.5
334.218903	1470386.0
348.364594	685877.3125
350.163391	345962912.0
351.118103	689502.3125
351.166199	13398890.0
351.978607	661810.375
362.225189	2027123.0
390.231415	6354322.0
391.204407	65822820.0
392.208008	3024513.0
406.214813	4501686.0
416.210785	8131806.0
435.224304	640501.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117268
PEPMASS=434.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Valsartan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117268
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117268
SCANS=1977
116.671303	278020.90625
131.872696	336327.0
134.265106	343921.1875
134.710007	301046.09375
141.128204	1084947.0
156.139297	871776.5
178.079102	815750.875
179.086594	31684360.0
180.090805	961425.375
182.485901	343815.90625
192.082397	2258584.0
200.129501	1146204.0
201.289993	1110901.0
202.872299	963073.0
235.100006	1136858.0
276.140411	662319.8125
279.730713	417635.59375
294.150513	9485699.0
295.153412	732848.3125
304.15741	8060454.0
307.145599	3340083.0
316.209808	877888.375
322.158295	1548018.0
332.200592	609125.625
334.218811	1048892.0
347.063293	461795.40625
348.364807	708762.125
350.163391	321518912.0
351.166412	20500250.0
351.976807	634088.1875
362.226196	1921373.0
390.231598	6274277.0
391.204315	57379140.0
392.207214	4480991.0
406.215088	4613050.0
416.210999	8471290.0
417.212708	709470.875
422.688812	636569.625
443.858307	438837.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117270
PEPMASS=434.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Valsartan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117270
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117270
SCANS=1978
123.495399	323589.09375
124.688103	422121.90625
141.128403	2265997.0
148.653397	382638.09375
156.139404	1199020.0
157.580002	367365.8125
178.078201	803376.1875
179.086502	41264768.0
180.089996	1239734.0
184.467606	411928.3125
192.082306	3481088.0
200.129501	1634229.0
201.070297	512016.90625
221.133102	555686.625
235.098907	1232391.0
261.489685	522948.6875
276.141907	815701.8125
278.156586	776905.3125
294.150391	12441640.0
304.157288	11108160.0
305.161011	575725.5
307.146088	4758783.0
316.207886	1519123.0
322.158295	1959430.0
332.203613	613595.3125
334.219086	1790610.0
350.163391	413846496.0
351.166107	21736470.0
362.22641	2519911.0
390.231293	6827349.0
391.204407	79901768.0
392.206512	5232017.0
399.015198	647027.125
399.084595	490922.59375
406.214996	5633047.0
416.210693	9723607.0
417.214996	547358.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117272
PEPMASS=434.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Valsartan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117272
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117272
SCANS=1979
141.094406	395860.1875
141.128693	1979295.0
143.967896	338690.1875
156.139206	1084492.0
158.444595	360875.59375
160.651703	356312.8125
173.504196	931928.125
178.0784	898672.875
179.0867	35771840.0
180.090103	1198449.0
192.082108	2420898.0
200.129593	782677.375
207.054398	547195.625
207.093796	676622.375
235.098602	807216.3125
245.848007	487377.8125
248.142899	535939.125
276.141296	577785.1875
278.15509	463435.3125
294.149689	10067990.0
304.156403	9007213.0
307.145203	4025847.0
316.207886	1225439.0
322.156494	1336213.0
332.202606	632112.6875
334.218201	1431921.0
350.162201	358738304.0
351.164886	15575400.0
362.223389	1796271.0
390.229492	8015941.0
391.202789	65142920.0
392.205688	3625258.0
406.213593	5022105.0
416.208893	8800314.0
417.210388	553902.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117274
PEPMASS=434.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Valsartan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)[C@@H](C(C)C)C(=O)O
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
INCHIAUX=ACWBQPMHZXGDFX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117274
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117274
SCANS=1980
122.538803	260483.203125
140.789307	374276.59375
141.128204	1848755.0
141.138504	291025.5
156.139297	944789.625
178.078796	1180910.0
179.086594	35063952.0
180.090897	949060.3125
188.668701	390478.90625
192.082001	2781950.0
200.1297	1476522.0
201.290894	423505.6875
221.133408	381890.90625
235.099304	1572703.0
235.151001	489808.0
248.144608	529221.625
248.306107	428446.3125
276.14621	725704.5
278.1539	750775.625
294.150208	9887798.0
304.157196	9461962.0
305.159302	707761.125
307.145691	3849960.0
316.208313	1117704.0
322.156708	1699406.0
327.681702	393490.1875
334.218201	1246921.0
336.508789	414484.0
350.163513	358655616.0
351.166107	17348340.0
353.131897	424138.40625
362.225891	2118103.0
390.231201	6847830.0
391.204407	66374160.0
392.207397	4386287.0
406.21521	4895437.0
416.210602	9260593.0
417.213196	486780.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117276
PEPMASS=444.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glipizide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117276
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117276
SCANS=1981
54.133099	174860.5
61.970402	478924.5
62.2174	152086.90625
62.993801	142772.0
63.962299	1080698.0
64.970001	1621564.0
68.765503	150728.59375
70.744499	162300.796875
78.973099	23754220.0
78.978897	2675100.0
78.981598	936750.875
79.9813	651636.125
93.045799	809597.625
94.708	147435.796875
118.066299	461348.8125
136.051498	1792746.0
154.009399	3405105.0
164.400406	197228.296875
169.020294	621557.8125
170.028107	53230060.0
170.045898	2271819.0
170.053299	1654004.0
171.031097	884916.5
173.521606	474790.1875
182.028198	1526473.0
196.007599	665656.375
199.054993	184924.40625
225.034393	956901.875
255.125	209577.59375
319.087402	14512090.0
320.090515	421463.1875
444.171692	4989589.0
445.174408	223008.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117279
PEPMASS=444.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glipizide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117279
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117279
SCANS=1982
61.970402	506723.90625
63.962299	1042261.0
64.970001	1576898.0
64.974197	218082.703125
77.9655	179848.296875
78.973099	23152640.0
78.978897	2641615.0
78.981598	862238.6875
79.9814	527625.3125
91.194298	129499.101562
93.045601	619253.3125
93.960602	141814.203125
109.245003	120837.296875
116.343102	135558.5
118.066101	503443.90625
118.074402	128372.898438
136.051605	1748618.0
154.009293	3361246.0
169.020493	624077.125
170.028107	55701900.0
170.045898	2383116.0
170.053299	1739248.0
171.030807	641367.125
182.028	1762189.0
196.007507	514451.40625
199.053894	408226.0
225.033905	974658.3125
255.125397	209386.796875
319.087311	15753140.0
319.155304	428676.90625
320.089996	624240.875
444.171387	5339302.0
445.175995	152057.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117280
PEPMASS=444.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glipizide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117280
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117280
SCANS=1983
61.970402	214887.5
61.9744	33596.460938
63.9622	488570.3125
63.9664	66956.773438
64.970001	770964.3125
64.974403	117305.101562
77.965401	61090.261719
78.9673	339535.40625
78.973099	10281380.0
78.978897	1190657.0
78.981598	391111.3125
79.970299	10121.480469
79.9813	243243.40625
79.986801	20858.109375
90.048302	29633.289062
93.045601	304157.3125
93.053101	28436.480469
93.960899	16349.139648
106.042297	33862.128906
109.041	21947.599609
118.0411	27827.720703
118.066002	204683.5
120.032799	10679.379883
132.046005	11273.790039
136.051498	719266.1875
136.064606	34962.089844
148.051804	14410.669922
150.067703	19863.699219
152.017395	88792.359375
154.009399	1301149.0
154.024704	57405.308594
154.031296	47003.238281
155.012695	28207.929688
161.072403	15608.740234
169.020294	217022.296875
170.028	18893040.0
170.0457	822782.3125
170.053207	601080.8125
171.031006	241548.203125
173.4991	17171.669922
182.028107	624903.375
196.007599	224562.203125
199.054703	120381.203125
225.034103	382038.0
255.124893	56367.410156
256.702789	10648.44043
319.087311	4781828.0
320.089996	154601.40625
345.066193	23171.810547
356.048309	11471.280273
444.171692	746930.3125
445.174713	46009.921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117283
PEPMASS=444.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glipizide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117283
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117283
SCANS=1984
61.970299	227839.5
61.9744	33439.699219
63.9622	470946.0
63.9664	67416.5
64.970001	770810.375
64.974297	115182.296875
66.589897	11834.969727
69.886803	8888.530273
77.965202	44757.609375
78.9673	322263.8125
78.973	9766739.0
78.978798	1129998.0
78.981499	369030.0
79.981102	233925.296875
79.986702	18178.720703
90.048103	27919.410156
93.045502	287219.1875
93.052597	25625.640625
93.960403	25235.419922
106.042702	18749.830078
109.0411	17122.849609
118.041603	14403.419922
118.065903	218831.796875
122.061699	12502.950195
132.045807	20063.380859
136.051407	644757.875
136.064499	34782.878906
140.896194	8856.870117
148.051895	18158.619141
152.017303	83947.15625
154.009201	1332241.0
154.024796	64478.46875
154.030701	35927.539062
155.012802	23117.689453
161.073395	12085.25
169.020203	226228.703125
170.027802	19244110.0
170.045502	832019.625
170.053101	620654.625
171.030899	259847.90625
182.027893	628535.875
196.007202	243716.59375
196.293396	13060.169922
199.054398	109705.601562
225.033798	372016.90625
253.743103	11068.080078
255.124802	62071.75
259.119812	11330.370117
319.087006	5123654.0
320.089294	147357.296875
345.067108	16550.179688
409.461395	12970.879883
444.171295	949559.125
445.173492	44901.511719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117316
PEPMASS=444.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glipizide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117316
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117316
SCANS=1985
53.8549	8790.209961
61.970402	152240.703125
61.974499	25378.359375
63.9622	405092.1875
63.966499	60838.671875
63.968601	17584.230469
64.970001	654082.625
64.974403	107550.0
64.976601	31555.279297
72.203003	9319.769531
75.355698	7679.27002
77.965401	44604.511719
78.9674	291296.0
78.973099	8266465.0
78.978897	1046544.0
78.981598	310872.09375
79.9813	184378.40625
79.9869	16901.289062
90.048302	18929.630859
93.0457	241252.09375
93.052902	25890.609375
93.961197	17760.869141
106.042503	25573.560547
109.040901	16902.519531
118.041397	20061.400391
118.066101	180339.90625
132.0457	12373.650391
136.051605	593974.875
136.064697	35450.570312
137.055206	12990.320312
148.052505	15367.349609
152.017502	68142.0
154.009399	1043476.0
154.024796	53827.050781
155.013504	19355.050781
169.020401	190130.703125
170.028	16304680.0
170.045807	772130.375
170.053299	524266.90625
171.031006	233183.09375
182.028107	540417.8125
183.033005	16188.349609
196.007507	200536.296875
199.054703	82836.226562
225.034195	306563.1875
255.124802	48018.429688
319.087402	4336889.0
320.090088	123466.398438
444.171692	741848.3125
445.173615	30067.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117319
PEPMASS=444.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glipizide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117319
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117319
SCANS=1986
126.102997	129564.296875
130.863007	113313.796875
131.208801	104449.5
138.269897	128016.203125
159.523605	125158.101562
170.028107	3115125.0
173.521194	468681.1875
182.026794	136816.0
196.007401	1051102.0
319.087402	186431696.0
320.089996	7895511.0
345.066711	1566323.0
352.786011	169345.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117321
PEPMASS=444.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glipizide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117321
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117321
SCANS=1987
126.620598	133284.0
170.028107	2677267.0
173.4953	931782.5
180.2453	167218.296875
182.028793	290629.8125
196.007294	1224692.0
212.2939	180069.796875
216.715607	161737.0
251.518295	180480.90625
313.84259	184665.90625
319.087402	197896096.0
320.090088	8342560.0
345.067108	1926488.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117323
PEPMASS=444.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glipizide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117323
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117323
SCANS=1988
170.028198	3210754.0
173.498001	1524438.0
188.856903	132847.703125
196.007599	1340018.0
226.783905	135742.40625
230.636902	133046.703125
319.087402	201821904.0
320.09021	8214507.0
345.066895	1800797.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117326
PEPMASS=444.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glipizide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117326
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117326
SCANS=1989
132.046707	14463.860352
152.018494	20507.130859
154.010498	62094.019531
164.791794	10896.650391
169.023697	34679.050781
170.028107	1640756.0
170.045807	69073.21875
170.053604	58606.910156
182.028305	166614.796875
196.007507	540906.375
196.029297	17124.230469
225.034393	55179.050781
319.087189	70591696.0
320.090088	1446282.0
320.155396	27642.640625
320.78299	25973.529297
345.066986	649837.0
346.073486	22143.130859
444.172211	8948410.0
445.175201	3479328.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117328
PEPMASS=444.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glipizide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117328
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117328
SCANS=1990
118.201202	6793.310059
154.010605	35895.5
169.022995	18253.119141
170.028107	1440159.0
170.0457	61926.570312
170.053696	48760.570312
182.028305	92097.039062
196.007507	352250.5
196.029205	14884.950195
225.034302	23101.369141
317.416687	16435.470703
319.087311	44697120.0
320.090302	339257.59375
320.775909	27174.730469
345.067108	399821.1875
444.172211	3555153.0
445.17511	2942488.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117330
PEPMASS=444.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glipizide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117330
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117330
SCANS=1991
56.670399	8608.360352
61.970501	132634.40625
63.962399	324713.09375
64.680702	8431.040039
64.9702	710703.125
77.965401	47291.308594
78.973198	9446509.0
79.973198	17339.929688
79.981201	214750.0
90.048103	10356.990234
93.0457	261176.203125
106.042198	30329.779297
106.065697	10003.230469
109.040497	18893.890625
118.041	22959.039062
118.0662	219735.59375
132.0457	17931.800781
133.731293	10019.099609
136.051697	654664.8125
137.054596	12022.030273
148.051605	24084.890625
149.060104	10477.05957
150.067505	14808.790039
152.0177	63721.050781
154.009506	1010205.0
155.011993	15706.790039
161.071198	11619.879883
169.020401	224041.0
169.035599	16302.669922
169.415497	16618.330078
170.028107	21611790.0
170.644196	12227.769531
171.031006	564242.8125
182.027893	680100.8125
183.031296	13316.30957
196.007401	286363.5
199.054703	126880.703125
201.728897	9136.519531
225.033707	473334.8125
226.036301	19475.109375
255.125	83841.09375
309.870087	8404.620117
319.086914	5760970.0
320.0896	304410.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117333
PEPMASS=489.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glimepiride - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117333
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117333
SCANS=1992
70.247299	174367.90625
71.215103	155814.09375
78.974098	291855.0
79.981102	549890.8125
109.053802	179956.59375
124.076599	4325797.0
133.662704	172193.796875
148.996399	186773.59375
162.783005	183566.703125
169.020294	1063648.0
173.520599	1160636.0
173.531494	210381.0
175.753693	174003.703125
182.028107	918090.8125
184.747498	162891.0
210.023102	545925.3125
225.033997	113096896.0
225.073303	3399654.0
226.036697	3063856.0
350.118591	4572463.0
364.134003	6925551.0
365.137085	308536.0
376.097504	1457318.0
489.150391	221224.59375
489.218201	3203333.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117335
PEPMASS=489.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glimepiride - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117335
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117335
SCANS=1993
53.020302	148510.203125
59.533298	161993.5
63.9627	182876.796875
78.974197	390293.40625
79.981102	517545.1875
88.792702	143200.09375
96.012901	224290.203125
96.081802	253053.796875
101.273697	168540.5
110.991699	166596.296875
116.063301	161057.296875
124.076698	4236066.0
124.087799	219911.90625
125.490997	170352.296875
169.020493	1165723.0
181.417007	183890.90625
182.028305	864508.3125
198.764603	204521.796875
210.024796	383930.8125
225.033997	110204600.0
225.061203	3494424.0
225.073105	3029720.0
226.036697	2430734.0
254.043701	174666.09375
350.1185	4160558.0
364.134308	7748774.0
365.136993	396196.59375
376.098999	1610641.0
442.435394	218787.703125
442.506592	178377.90625
489.218109	2954487.0
490.22171	335459.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117337
PEPMASS=489.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glimepiride - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117337
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117337
SCANS=1994
78.974297	254485.796875
79.981102	763934.625
79.985901	263115.8125
87.2994	190057.703125
95.071404	258935.0
96.082298	222783.5
96.554199	179596.0
97.801697	197013.40625
113.777901	248595.703125
118.4552	215338.296875
120.241402	197146.203125
124.076599	4295120.0
124.087502	300479.6875
169.020401	1140198.0
172.029297	209043.796875
173.497101	2208090.0
182.028	670766.3125
210.024307	455711.0
225.033997	108486200.0
225.073395	3271918.0
226.037003	2646861.0
350.118713	4029631.0
364.134308	7292206.0
365.138702	476097.0
376.098114	1552251.0
489.217987	3417822.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117339
PEPMASS=489.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glimepiride - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117339
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117339
SCANS=1995
58.933601	133516.296875
61.9706	324559.5
69.839996	138049.09375
70.842903	183535.40625
72.545097	166423.09375
77.965599	171659.296875
78.974403	285479.8125
79.981102	677998.625
79.985901	249331.40625
80.558403	157854.796875
87.390198	152847.90625
87.554901	159422.796875
93.631699	137061.09375
118.066299	292228.0
124.076698	4290402.0
124.087601	267087.1875
128.651306	163998.0
167.083206	166688.203125
169.020294	1258968.0
173.519806	1237220.0
182.028305	1018961.0
210.023499	414939.59375
225.033997	109159400.0
225.073105	2983724.0
226.036804	2451939.0
287.657806	183951.40625
350.1185	3485029.0
364.134094	7743242.0
365.139404	229363.296875
376.097595	1157950.0
489.217987	3265715.0
490.223602	311395.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117341
PEPMASS=489.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glimepiride - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117341
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117341
SCANS=1996
61.970798	210146.09375
62.788101	167321.59375
63.732399	188047.703125
64.950401	248808.40625
78.974297	299665.8125
79.9813	492680.3125
103.4823	180327.296875
124.076698	3492737.0
124.0877	241345.59375
169.020203	842547.0
173.517502	2442671.0
182.028503	809920.625
210.023102	363823.90625
225.033997	97807632.0
225.061096	3178133.0
225.073196	2717531.0
226.036896	2400940.0
245.547501	186458.296875
350.07959	271704.09375
350.118591	2992522.0
362.453003	221209.90625
364.134186	6358559.0
365.138794	355022.1875
373.492615	189645.90625
376.097412	1311298.0
489.217804	2656306.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117343
PEPMASS=489.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glimepiride - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117343
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117343
SCANS=1997
129.337204	54933.980469
144.376495	56252.019531
152.845093	51215.089844
167.083496	129069.203125
170.889099	64243.699219
173.497803	363139.8125
182.028107	82648.226562
187.252197	67169.757812
193.063507	136285.09375
194.476898	60043.78125
210.0233	948948.1875
225.034103	42089740.0
225.073395	1233318.0
226.037201	1117503.0
253.030304	139312.5
285.585907	70417.257812
333.09549	100432.5
350.118591	85461112.0
351.121307	3511561.0
364.134491	27808060.0
365.137207	1501499.0
376.098114	37503040.0
377.055298	86289.976562
377.100708	1594716.0
490.222412	3632257.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117346
PEPMASS=489.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glimepiride - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117346
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117346
SCANS=1998
134.213898	147930.40625
170.911301	175501.5
171.570908	186719.0
173.5233	458537.09375
182.028107	193144.59375
193.0625	258451.296875
210.023193	953948.375
225.034103	38870100.0
225.072998	1014220.0
226.037003	1353910.0
291.842102	203106.40625
297.099792	244282.09375
309.793915	210266.203125
350.118591	100902200.0
351.121399	5705575.0
364.134491	26298390.0
365.136414	1817053.0
376.097992	42572520.0
377.100708	2895296.0
446.888397	248199.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117348
PEPMASS=489.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glimepiride - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117348
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117348
SCANS=1999
173.522903	504980.1875
193.062302	239181.40625
199.543701	197718.203125
210.023697	717849.8125
225.034103	44564060.0
225.073196	1206971.0
226.036697	1633199.0
272.070587	176358.796875
350.1185	110339600.0
351.121613	6266309.0
364.134399	29603820.0
364.216492	602237.625
365.137512	2209409.0
376.097992	45126000.0
377.101105	2739709.0
408.780914	189970.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117350
PEPMASS=489.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glimepiride - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117350
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117350
SCANS=2000
142.087997	120399.398438
150.952606	100661.703125
210.023804	563965.3125
225.034103	28179610.0
225.073395	825251.375
226.036697	1056689.0
233.231506	133023.09375
253.029297	137529.59375
271.014587	156846.796875
350.118408	72550960.0
351.121613	3757875.0
364.134308	19625510.0
365.13681	1406003.0
376.0979	30511240.0
377.101105	2021387.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117353
PEPMASS=489.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glimepiride - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117353
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117353
SCANS=2001
138.987595	102037.898438
210.022095	137143.40625
225.034103	8227914.0
226.036896	338678.3125
350.118591	21257620.0
351.121002	1047484.0
357.090607	143040.5
364.134308	6033025.0
365.138489	391221.40625
376.098114	8820343.0
377.101715	529007.3125
428.280304	137318.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117356
PEPMASS=489.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glimepiride - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117356
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117356
SCANS=2002
61.970699	26297.429688
63.337101	8605.139648
63.962601	30033.279297
77.573402	8530.80957
77.965599	32160.259766
78.968697	17688.119141
78.974098	68068.210938
79.981102	231783.0
80.428398	7979.649902
88.545097	8557.419922
94.066101	17792.730469
95.0373	54459.800781
96.081596	69656.148438
99.925499	10707.169922
109.053398	61949.039062
116.928299	325020.59375
117.928703	31219.820312
118.066399	50351.390625
124.076698	1422182.0
125.080101	30888.390625
134.317505	9363.75
143.936203	7977.899902
167.082596	95147.710938
169.020294	292702.1875
170.028702	11018.290039
182.027893	266797.5
193.061707	17900.679688
196.008194	12733.599609
210.023102	191655.09375
224.107101	83025.179688
225.033707	38377560.0
225.966095	83927.28125
226.036499	1129926.0
251.011002	16331.200195
253.030197	18535.269531
350.1185	3065770.0
351.121185	149323.09375
364.134399	4684763.0
365.136993	232629.40625
376.0979	1292732.0
377.100189	70369.476562
489.21759	370158.09375
490.220093	31607.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117358
PEPMASS=489.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glimepiride - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117358
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117358
SCANS=2003
69.018799	100388.398438
78.973602	175472.203125
79.878502	110619.0
79.981003	337401.0
96.081902	137704.203125
99.925598	108577.601562
108.890503	99678.796875
116.928398	2227715.0
117.928398	164210.203125
121.816704	87982.640625
124.076797	2436491.0
149.139694	104546.601562
167.080795	112284.296875
169.020493	422210.8125
182.028	555353.125
201.289001	98740.757812
206.274002	99087.882812
210.022598	371853.0
224.297104	96541.789062
225.033798	80666632.0
226.036606	2362862.0
350.118286	5141156.0
350.168213	165459.0
351.12149	300279.3125
364.134094	6111712.0
365.137299	296548.3125
376.09729	1405319.0
456.990997	99930.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117360
PEPMASS=489.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glimepiride - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC1=C(CN(C1=O)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](CC3)C)C
INCHI=InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
INCHIAUX=WIGIZIANZCJQQY-RUCARUNLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117360
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117360
SCANS=2004
60.705799	96445.632812
73.101303	101964.296875
83.551399	122359.296875
109.4571	101167.601562
113.541	95369.679688
194.154999	107155.703125
202.873001	178509.203125
225.033905	4921871.0
225.059402	242108.40625
226.038193	240794.09375
247.177307	127541.5
350.118713	400753.8125
364.134308	601746.125
489.221313	567289.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117362
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1759032 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117362
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117362
SCANS=2005
55.018902	65190.738281
67.866096	42494.910156
74.019302	494396.6875
74.024498	15048110.0
74.0298	2119919.0
74.032303	551016.125
84.045403	59571.070312
86.060898	1242862.0
86.067299	125178.0
88.502296	44763.390625
109.808899	41653.679688
130.050797	3163333.0
130.062698	203394.703125
131.608505	48454.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117364
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1759032 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117364
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117364
SCANS=2006
50.211498	38768.921875
55.018902	59221.058594
56.013901	42595.839844
73.229103	44194.730469
74.019302	499525.0
74.024498	14592610.0
74.0298	1971057.0
74.032303	564255.6875
84.045403	57228.710938
86.060898	1237702.0
86.067299	124562.203125
130.050797	2984905.0
130.062607	200590.5
173.495804	116028.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117366
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1759032 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117366
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117366
SCANS=2007
52.1567	43147.121094
55.0191	77419.5
55.021702	52525.589844
74.019302	558915.3125
74.024498	17294560.0
74.0298	2396861.0
74.032303	652296.3125
84.045502	104012.296875
86.060898	1501077.0
86.067497	167812.796875
89.885902	46729.328125
96.818398	42953.230469
103.501404	43734.980469
112.041496	63641.238281
124.741699	57561.539062
130.050797	3500886.0
130.062897	242918.296875
154.485596	49167.300781
173.200806	46231.019531
207.009399	48056.558594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117369
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1759032 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117369
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117369
SCANS=2008
55.018799	65001.410156
74.019402	570612.0
74.024498	15997920.0
74.0298	2242500.0
74.032303	545755.6875
84.045197	103919.398438
86.060997	1321733.0
86.067299	145793.0
130.050903	3143989.0
130.062698	187934.40625
132.873993	51630.089844
138.349594	47448.789062
141.110504	46920.570312
147.582993	49917.421875
150.658401	52871.679688
150.671906	49888.199219
173.518204	162022.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117370
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1759032 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117370
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117370
SCANS=2009
50.346401	48006.730469
55.018902	77323.3125
66.474197	42640.21875
68.436096	47779.238281
74.019302	470736.40625
74.024498	14814700.0
74.0298	2081307.0
74.032303	553955.3125
86.060898	1193275.0
86.067299	115703.703125
99.5672	55186.839844
121.879898	52279.328125
130.050797	3088206.0
130.062805	208915.09375
172.835007	56478.238281
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117372
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1759032 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117372
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117372
SCANS=2010
65.749496	42567.75
69.205299	38447.300781
74.019302	643693.375
74.024498	19926470.0
74.0298	2687736.0
74.032303	752749.625
86.060799	136502.59375
113.850502	48400.039062
173.497894	125327.898438
202.1017	313.579987
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117375
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1759032 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117375
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117375
SCANS=2011
51.585999	47157.160156
54.417	41394.671875
60.351898	44096.328125
60.810001	38789.289062
74.019302	642362.375
74.024498	20211300.0
74.0298	2988438.0
74.032303	786895.5
86.060898	139331.296875
97.718803	49491.878906
197.961197	44571.328125
202.101395	343.809998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117376
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1759032 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117376
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117376
SCANS=2012
61.2617	55000.058594
68.5354	39395.949219
74.019302	749038.3125
74.024498	22968480.0
74.0298	3055415.0
74.032303	871464.8125
86.060799	159374.0
86.066101	57375.988281
111.887703	52168.878906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117379
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1759032 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117379
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117379
SCANS=2013
50.583	49058.289062
62.663502	44569.828125
74.019302	638219.5
74.024498	19514400.0
74.0298	2641632.0
74.032303	759972.375
86.060799	140690.296875
187.096405	48774.019531
202.102005	378.079987
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117382
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1759032 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117382
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117382
SCANS=2014
68.688797	57112.78125
74.019302	563454.125
74.024498	17358520.0
74.0298	2415178.0
74.032303	625870.3125
82.924599	47443.230469
86.061401	112850.101562
125.538803	54807.351562
128.087204	50685.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117384
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1759032 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117384
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117384
SCANS=2015
55.0186	345478.09375
68.316101	140896.59375
74.024399	65654352.0
84.045197	362456.59375
84.874397	118416.601562
86.060799	5281840.0
89.022301	106847.898438
130.050797	8740079.0
155.521194	129073.796875
155.537506	125405.101562
197.662903	122698.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117387
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1759032 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117387
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117387
SCANS=2016
54.437199	75216.929688
73.4207	77898.296875
73.849602	210911.296875
74.024399	101511296.0
74.029297	3276701.0
74.199898	209510.59375
86.060799	987895.3125
90.707497	86203.023438
112.040802	139496.59375
154.955597	71866.257812
173.485306	92049.171875
201.290695	171549.90625
202.871399	184388.40625
203.033905	88767.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117389
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1759032 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117389
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117389
SCANS=2017
64.690498	110857.203125
73.849098	246852.0
74.024399	123143504.0
74.029297	4132840.0
74.2005	193239.09375
78.846001	131518.796875
86.060699	983205.375
131.445007	124288.796875
201.289505	191534.0
202.874207	156780.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117391
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1759032 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117391
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117391
SCANS=2018
71.324699	169667.59375
73.849503	304730.6875
74.024399	106621504.0
74.029297	3466989.0
74.200104	266133.90625
86.060799	653358.375
125.144897	170952.296875
201.070999	244943.703125
201.290497	453503.6875
201.516907	139244.09375
202.871002	609338.8125
202.891006	153772.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117393
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1759032 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117393
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117393
SCANS=2019
68.352203	115971.0
74.024399	38622360.0
79.502098	108788.796875
86.060799	243912.09375
129.996307	93863.429688
173.486298	132761.59375
175.999496	109306.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117395
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1759032 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)NCC(=O)O
INCHI=InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WOMAZEJKVZLLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117395
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117395
SCANS=2020
69.395401	39835.371094
74.024399	9659806.0
86.060799	79208.71875
173.450195	38544.050781
201.071106	52047.890625
201.289795	133184.5
202.872604	92787.226562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117397
PEPMASS=182.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=adrenaline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117397
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117397
SCANS=2021
63.310799	3737.969971
64.327499	4027.840088
65.039803	6657.22998
70.526497	3747.02002
81.034897	8996.200195
81.039398	4335.870117
87.7472	4134.240234
92.050301	28347.080078
93.034302	40422.621094
95.0504	8902.30957
101.287003	3718.219971
102.034798	20040.199219
105.034897	5777.140137
107.0504	10322.910156
108.0215	53585.21875
109.029297	200911.5
109.038696	19214.269531
116.0504	5163.740234
120.045403	20987.869141
121.029297	85801.929688
122.037102	5697940.0
122.048103	401406.40625
122.052696	193735.5
123.044899	236711.59375
123.061302	6562.649902
123.485603	4466.290039
124.016899	10334.990234
130.029495	33966.679688
131.037506	32711.080078
133.029297	10041.280273
134.037094	50869.929688
135.044998	189081.703125
135.057907	10640.290039
135.459396	4713.709961
136.017105	8371.070312
137.0242	76642.859375
137.060593	24660.580078
139.0401	21736.119141
144.046295	6830.22998
147.032394	78121.046875
148.040207	797056.875
148.054993	42983.128906
148.061005	26242.240234
149.048004	2050996.0
149.062805	112287.101562
149.068893	68379.140625
160.040405	24383.560547
161.048096	88056.773438
162.055893	172785.703125
163.063904	48228.550781
164.071396	9766861.0
164.088699	466552.3125
164.095596	303580.1875
173.497299	8111.509766
182.082108	1092037.0
182.102203	43094.0
182.110199	33322.46875
202.059799	214.729996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117400
PEPMASS=182.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=adrenaline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117400
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117400
SCANS=2022
54.600498	78501.296875
55.606499	93456.507812
62.449299	87837.820312
65.971603	74395.726562
81.591797	87041.65625
108.021698	91423.476562
109.029297	411720.59375
118.359596	97759.476562
120.044998	87131.90625
121.029099	242867.90625
122.037201	17387260.0
122.048203	1156943.0
122.052803	676292.625
123.044899	690430.125
134.037292	153451.5
135.045197	582983.125
137.024704	162033.09375
147.032806	193430.796875
148.040298	2574008.0
149.048096	6146108.0
149.0625	346636.5
161.048203	300981.5
162.056	569153.1875
163.064407	158342.0
164.071594	35134872.0
164.088898	1618856.0
164.095596	1071713.0
182.082199	4003954.0
182.101898	142178.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117402
PEPMASS=182.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=adrenaline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117402
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117402
SCANS=2023
52.408901	147015.09375
77.164299	139559.59375
103.486603	135010.09375
109.029503	398256.09375
111.764801	132638.5
113.186203	125347.703125
121.029999	202966.40625
122.037201	13184080.0
122.048203	853022.125
122.052803	505432.3125
123.045097	440268.59375
134.037796	143031.296875
135.044998	570842.125
137.025101	131990.0
147.033005	284224.09375
147.775604	115557.398438
148.040298	2053815.0
149.048096	5101521.0
149.062607	293262.09375
160.503296	117534.5
161.049301	176133.59375
162.055801	539684.8125
164.071594	33215970.0
164.088898	1526360.0
164.095901	1048757.0
164.621094	115827.398438
173.517899	470473.5
182.082199	3652622.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117404
PEPMASS=182.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=adrenaline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117404
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117404
SCANS=2024
55.254799	108793.898438
74.295303	125329.398438
109.030098	244887.59375
110.001602	99940.65625
112.599297	103795.398438
120.9198	110825.296875
121.029701	131462.703125
122.037201	6914941.0
122.048302	488689.1875
123.045601	251197.296875
123.054199	108684.703125
135.045898	221993.796875
148.040298	919241.125
149.048203	2607015.0
162.056198	304274.0
163.064407	148875.796875
164.071701	15083430.0
164.088898	685957.8125
164.095993	464368.90625
173.496796	449507.90625
182.082199	1498588.0
184.596405	122502.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117406
PEPMASS=182.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=adrenaline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117406
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117406
SCANS=2025
71.301201	50814.390625
109.029297	99947.40625
122.037201	2848613.0
122.048203	188348.59375
123.0457	76808.148438
134.912094	52700.621094
135.045593	67063.046875
148.040298	345904.3125
149.048096	1019691.0
153.117706	51709.238281
162.056	83195.671875
164.071594	6233081.0
164.088806	283776.59375
164.095901	204450.59375
182.082199	556101.375
201.006699	50842.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117408
PEPMASS=182.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=adrenaline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117408
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117408
SCANS=2026
70.812401	8398.049805
75.6511	8477.629883
113.989098	10741.900391
135.045807	21561.419922
137.062302	9532.019531
149.048798	16633.720703
162.055801	34442.75
164.071594	9353830.0
164.088806	418393.6875
164.095596	316016.8125
189.419495	8266.55957
193.194595	8816.80957
198.395401	9694.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117410
PEPMASS=182.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=adrenaline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117410
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117410
SCANS=2027
50.918301	15192.330078
80.563904	20838.759766
120.625702	19948.0
135.045807	37758.800781
149.048798	27475.220703
162.056198	46552.0
164.071594	18434680.0
164.088806	823729.625
164.095596	590282.375
173.518204	61349.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117412
PEPMASS=182.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=adrenaline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117412
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117412
SCANS=2028
64.702499	32626.640625
75.862503	29585.759766
76.621498	30156.919922
164.071594	19507350.0
164.088898	902909.125
164.095398	648870.8125
173.518997	97468.328125
202.102097	345.140015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117414
PEPMASS=182.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=adrenaline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117414
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117414
SCANS=2029
73.532204	27882.019531
79.273804	27929.810547
111.437302	29310.509766
140.394897	26762.039062
164.071594	2817039.0
164.088806	139408.5
164.095596	97940.09375
173.498199	110667.796875
202.102097	444.380005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117416
PEPMASS=182.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=adrenaline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117416
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117416
SCANS=2030
91.326797	5802.779785
113.480904	5606.930176
113.989304	6619.680176
114.550003	5607.439941
123.540604	5359.0
160.197006	6751.870117
164.071594	384056.8125
164.088806	16822.759766
173.498703	11763.55957
202.101898	402.730011
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117419
PEPMASS=182.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=adrenaline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117419
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117419
SCANS=2031
66.253799	3959.939941
78.775803	3652.51001
86.670998	4783.720215
87.201401	3165.659912
92.050697	4525.22998
93.034302	8571.490234
102.034599	6939.279785
108.021896	7033.330078
109.029503	29980.619141
121.029297	15118.679688
122.0373	936567.1875
123.045097	39801.289062
130.0298	6519.939941
131.038101	5803.209961
134.037704	6039.819824
135.045197	26832.109375
137.024307	7447.810059
137.061203	5488.180176
139.0401	4433.919922
147.032394	15856.070312
148.040405	120883.5
149.048203	306080.6875
161.047806	9542.910156
162.056305	34087.800781
163.0634	7722.72998
164.071701	1897104.0
182.082108	138390.5
201.292007	6506.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117420
PEPMASS=182.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=adrenaline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117420
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117420
SCANS=2032
68.995598	3949.590088
74.482697	3359.300049
81.034698	4445.049805
93.034401	5804.009766
108.0215	9694.429688
109.029297	31415.759766
119.982697	4158.330078
121.029404	11866.349609
122.0373	909789.3125
123.045097	39666.160156
130.029999	6634.600098
131.038193	4697.310059
134.036606	6324.189941
135.045105	30101.029297
137.0242	6434.620117
147.032303	11035.379883
148.040298	129960.703125
149.048203	315431.5
161.048203	11883.650391
162.056198	32779.628906
163.064407	9354.230469
164.071701	1913847.0
173.503006	7363.339844
182.082108	145717.203125
196.056198	3587.919922
201.071701	6605.759766
201.287994	6909.290039
202.873795	5333.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117422
PEPMASS=182.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=adrenaline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117422
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117422
SCANS=2033
50.259399	3441.26001
50.9487	3164.560059
53.104301	3278.98999
68.995903	3784.100098
75.416702	3477.219971
82.527397	3703.189941
92.050598	3619.159912
93.034203	8162.25
108.021698	7545.77002
109.029503	28971.919922
110.824799	3482.100098
112.9851	3454.780029
120.045403	3822.98999
121.029404	13767.320312
122.0373	949551.625
123.045097	34103.160156
130.029694	5369.759766
131.037598	4453.009766
134.037201	6104.140137
135.045105	30940.539062
137.024094	7354.799805
137.564606	3597.530029
140.790207	3842.02002
147.032303	13297.730469
148.040298	120271.0
149.048203	317296.8125
160.040604	4461.629883
160.7724	3442.709961
161.048203	12742.709961
162.056107	30007.060547
163.064102	9040.599609
164.071701	1946680.0
173.487106	8242.30957
182.082108	137957.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117424
PEPMASS=182.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=adrenaline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117424
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117424
SCANS=2034
50.853901	3542.449951
58.874298	3636.090088
68.013199	3356.540039
68.995598	4061.889893
93.0345	6142.759766
97.099503	3408.370117
108.021797	7101.77002
109.029602	33801.511719
112.985703	4298.75
120.0457	4280.959961
121.029503	14973.240234
122.037399	919197.6875
123.045097	42143.039062
130.029404	5331.77002
132.678299	3754.840088
135.045395	30583.509766
137.024704	8798.759766
147.032303	11786.910156
148.040405	122302.898438
149.048203	298767.8125
160.039307	4841.660156
161.048401	13569.969727
162.056107	33180.96875
163.064407	8526.349609
163.493393	5808.649902
164.071701	1879698.0
164.652405	5638.569824
165.076004	4151.22998
165.561707	3738.060059
182.082199	125128.703125
201.289307	7147.180176
202.872406	6819.140137
205.739502	3685.370117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117426
PEPMASS=182.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=adrenaline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117426
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117426
SCANS=2035
52.1227	3584.409912
68.995697	4459.439941
90.561401	3735.01001
93.034302	7988.720215
102.034698	5131.339844
106.335197	3782.919922
108.021698	7241.950195
109.029404	32605.019531
120.045601	4435.77002
121.029297	8562.290039
122.0373	894711.125
123.045097	34356.390625
134.037399	6688.490234
135.045105	26231.820312
139.039993	4928.029785
147.031906	8027.470215
148.040298	103787.0
149.048203	296837.59375
161.048401	14778.540039
162.056107	26284.800781
163.063904	12573.610352
164.071701	1866348.0
182.082108	139855.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117428
PEPMASS=182.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=adrenaline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117428
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117428
SCANS=2036
71.428101	4183.819824
88.507698	4710.490234
92.797096	3983.389893
96.444	4497.5
135.045395	12898.509766
137.477295	4330.669922
149.048401	6076.189941
162.056	13370.610352
164.071594	6648310.0
165.075897	6924.319824
196.560699	4010.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117429
PEPMASS=182.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=adrenaline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117429
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117429
SCANS=2037
54.039101	7308.490234
99.022301	6264.620117
135.045303	12025.290039
149.047806	10738.049805
162.056198	14515.910156
163.492798	21401.480469
164.071594	9025592.0
164.653198	21178.890625
173.486298	11805.540039
201.288605	10980.44043
202.873093	11397.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117431
PEPMASS=182.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=adrenaline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117431
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117431
SCANS=2038
85.772003	6010.180176
122.843498	7896.240234
135.045303	16440.529297
149.048203	11638.94043
162.056595	17939.970703
164.071594	8684338.0
170.574097	6775.740234
173.503799	11767.799805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117434
PEPMASS=182.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=adrenaline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117434
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117434
SCANS=2039
56.925499	6473.390137
67.570396	6658.620117
135.045197	9639.219727
149.048798	8683.490234
162.056396	27273.679688
163.492996	15649.370117
164.071594	8969376.0
164.654495	19895.689453
173.503296	12131.240234
201.288193	13255.900391
202.874802	14414.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117436
PEPMASS=182.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=adrenaline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CNCC(c1ccc(c(c1)O)O)O
INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
INCHIAUX=UCTWMZQNUQWSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117436
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117436
SCANS=2040
66.4786	7203.589844
69.3769	5916.22998
85.580803	8149.379883
86.282501	7137.419922
106.773499	6786.359863
108.619797	7260.370117
116.504601	7477.620117
135.045105	19920.0
149.048492	11150.860352
162.055893	15048.179688
163.496307	10783.769531
164.071594	9561667.0
164.649994	10094.259766
173.483307	9096.19043
201.071304	9528.370117
201.293396	10237.879883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117439
PEPMASS=251.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=phenytoin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C2(C(=NC(=N2)O)O)c3ccccc3
INCHI=InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
INCHIAUX=CXOFVDLJLONNDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117439
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117439
SCANS=2041
67.306999	3930.02002
83.212196	3498.870117
102.034698	688721.375
102.043198	62895.640625
102.046898	26124.119141
112.986099	6835.27002
114.990303	6648.240234
137.893494	3873.98999
146.024704	5381.549805
173.497894	8568.230469
180.083603	6955.709961
208.076904	200111.09375
208.1008	7106.580078
251.082703	831277.6875
251.129303	22534.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117441
PEPMASS=251.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=phenytoin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C2(C(=NC(=N2)O)O)c3ccccc3
INCHI=InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
INCHIAUX=CXOFVDLJLONNDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117441
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117441
SCANS=2042
50.2244	3228.820068
50.2379	3260.679932
50.306999	3245.76001
69.004898	3418.639893
80.722702	3693.939941
89.947998	3640.23999
102.034698	762699.5
102.043198	70134.546875
102.046898	28141.810547
112.985603	4085.48999
114.990303	3834.399902
119.0476	3770.27002
136.894806	5831.779785
173.5186	8952.900391
180.082001	18547.710938
207.069107	5154.25
208.076904	194999.203125
208.100906	6764.97998
251.082703	754750.375
251.129196	19076.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117444
PEPMASS=251.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=phenytoin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C2(C(=NC(=N2)O)O)c3ccccc3
INCHI=InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
INCHIAUX=CXOFVDLJLONNDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117444
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117444
SCANS=2043
53.2999	3044.530029
72.569504	3655.870117
77.1744	3502.929932
102.034698	721613.8125
102.043198	65700.390625
102.046898	27845.669922
112.985802	6631.209961
114.990402	5548.049805
134.409103	3538.560059
134.671494	4083.290039
136.894897	5473.490234
180.081894	13325.339844
208.076996	178102.09375
245.445496	3938.120117
251.082703	705099.6875
251.129395	19145.630859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117446
PEPMASS=251.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=phenytoin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C2(C(=NC(=N2)O)O)c3ccccc3
INCHI=InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
INCHIAUX=CXOFVDLJLONNDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117446
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117446
SCANS=2044
57.278198	4134.5
80.954803	3717.01001
89.509399	3764.5
99.301201	3894.939941
102.034698	318537.1875
102.043198	28709.769531
113.502502	3884.449951
136.895096	5549.22998
137.893097	4406.899902
143.927399	4601.02002
180.082596	7181.419922
208.076904	102370.296875
251.082703	347707.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117448
PEPMASS=275.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=chlorpropamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117448
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117448
SCANS=2045
61.970402	2455298.0
61.9743	542320.375
63.962601	671700.875
77.965302	3571710.0
77.970901	858486.3125
78.973099	3713673.0
79.981003	8960862.0
79.9869	1064160.0
97.747704	364028.1875
109.5522	358861.1875
111.303596	381768.6875
118.140404	400929.90625
126.011497	58855540.0
126.023003	4084048.0
126.028	1940587.0
126.995499	2312739.0
180.4095	374894.40625
189.973495	225404304.0
189.994598	8676148.0
190.003098	7001139.0
275.026611	22873120.0
275.062408	643532.8125
275.078888	593160.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117450
PEPMASS=275.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=chlorpropamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117450
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117450
SCANS=2046
54.051201	582668.3125
61.970402	3037904.0
61.974201	1002335.0
62.395302	463021.59375
63.962399	824807.875
65.534698	439465.8125
65.5401	416139.0
70.812401	475895.59375
76.459602	477468.6875
77.965401	4230290.0
78.973198	4673444.0
78.978996	938204.875
79.981003	11793350.0
79.986801	1270854.0
120.895203	465277.5
126.011497	68357128.0
126.023003	4582285.0
126.027901	2289708.0
126.995598	2974476.0
173.520096	735469.875
189.973495	255856992.0
189.994598	9996245.0
190.003204	7735974.0
275.026703	26249760.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117452
PEPMASS=275.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=chlorpropamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117452
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117452
SCANS=2047
61.970402	3146328.0
63.962399	1531347.0
63.966	581062.375
77.965401	4853485.0
77.970802	1121579.0
78.973297	4155438.0
79.981003	11188890.0
79.986801	1467009.0
82.366501	485785.59375
108.408203	498221.8125
114.486504	400701.5
126.011497	65537752.0
126.023102	4412465.0
126.028	2304336.0
126.995399	2949462.0
189.973495	244838800.0
189.994705	9469535.0
190.003403	7381832.0
229.826996	444618.59375
253.181107	481474.3125
275.026886	26322350.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117455
PEPMASS=275.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=chlorpropamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117455
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117455
SCANS=2048
56.905399	424378.40625
61.970402	2516701.0
63.962601	537651.625
77.965302	3596180.0
77.970901	856463.625
78.973198	4223675.0
79.580803	403694.59375
79.981003	9312207.0
79.986801	927149.875
89.219299	502168.3125
126.011497	54248120.0
126.023003	3583908.0
126.028	1758249.0
126.995598	2201034.0
180.012497	553537.3125
189.973495	201243904.0
189.994598	7677781.0
190.003296	5961516.0
275.026703	20836190.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117457
PEPMASS=275.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=chlorpropamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117457
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117457
SCANS=2049
61.970402	2626968.0
63.962601	513733.0
71.219704	397550.5
77.965401	2868345.0
78.973198	2372973.0
79.981003	7459799.0
79.986801	919706.3125
126.011497	44794952.0
126.023003	2856085.0
126.028	1787228.0
126.995499	1435197.0
129.418198	512008.3125
189.973495	178704000.0
189.994705	6799879.0
190.003296	5030002.0
275.026703	19370800.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117459
PEPMASS=275.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=chlorpropamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117459
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117459
SCANS=2050
77.966599	60737.671875
78.974297	166725.796875
79.982201	92433.976562
111.002197	18581.259766
126.011597	258937.90625
188.9664	17232.550781
189.973297	61492160.0
189.9944	2524718.0
190.002899	1916743.0
190.744202	12640.799805
190.976395	39683.5
275.026611	9976457.0
276.029205	106224.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117461
PEPMASS=275.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=chlorpropamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117461
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117461
SCANS=2051
78.974098	1149496.0
82.018799	501371.90625
91.731796	497209.0
104.739998	516361.09375
173.497101	926535.0
189.973404	424447104.0
189.9944	17085690.0
190.003006	13513770.0
202.102493	377.079987
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117463
PEPMASS=275.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=chlorpropamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117463
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117463
SCANS=2052
78.974403	737835.125
79.981796	435898.3125
82.797798	343499.0
96.167198	390881.8125
102.368599	465698.5
126.012299	852304.5
133.588898	426851.09375
173.496994	704540.875
189.973495	286212992.0
189.994598	12585850.0
190.003098	9461702.0
200.463196	461776.1875
202.101898	427.339996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117465
PEPMASS=275.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=chlorpropamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117465
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117465
SCANS=2053
84.573303	305801.09375
100.753502	305673.6875
115.339699	290413.8125
126.011398	323402.3125
154.509995	316234.3125
159.480392	319796.0
173.498306	979445.5
176.202499	286732.1875
189.973495	172780096.0
189.994598	6720382.0
190.003006	5543757.0
190.636597	280511.40625
202.101593	440.519989
211.983505	308261.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117468
PEPMASS=275.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=chlorpropamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117468
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117468
SCANS=2054
61.970501	4113820.0
63.962502	1196905.0
65.804298	389932.3125
77.965401	6771748.0
78.973297	5627645.0
79.981102	17159890.0
111.000999	474756.59375
126.011597	82461488.0
126.995598	4262516.0
189.253403	813449.3125
189.973404	358904192.0
190.697693	604709.1875
190.976898	1728487.0
201.072098	610158.875
201.290894	681513.375
202.872803	528816.125
275.026306	43738740.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117470
PEPMASS=275.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=chlorpropamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117470
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117470
SCANS=2055
59.279202	484117.0
60.190899	430918.40625
61.970501	3788475.0
63.962299	697467.125
77.965401	6411893.0
78.973099	6325373.0
79.981003	15465120.0
122.041	469807.8125
126.011497	80453184.0
126.995598	4134221.0
159.1241	466268.5
189.973404	369528704.0
190.9758	1264829.0
275.026398	45076580.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117472
PEPMASS=275.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=chlorpropamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117472
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117472
SCANS=2056
50.534801	353923.3125
60.7169	431222.6875
61.970501	3757559.0
63.962299	1240000.0
68.015404	437288.40625
77.9655	6434807.0
78.373802	419150.40625
78.973297	5650702.0
79.981102	16325000.0
81.7435	409039.5
99.462097	424451.8125
113.196899	386913.90625
123.352303	395758.6875
126.011703	78047168.0
126.995598	3155568.0
163.380402	380586.3125
189.255096	499181.6875
189.973404	344801600.0
190.696701	407738.6875
190.975906	2011529.0
201.286606	407803.3125
208.513596	464369.8125
269.318512	451208.8125
275.026306	41614728.0
276.028015	604285.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117474
PEPMASS=275.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=chlorpropamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117474
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117474
SCANS=2057
61.970501	3631612.0
63.962399	742175.125
69.244202	538757.8125
69.568802	500879.5
71.202202	554033.625
77.965401	6409232.0
78.973297	6225058.0
79.981102	14830250.0
96.097504	500402.1875
96.406502	563004.125
126.011703	72790336.0
126.995598	3774253.0
173.485504	1008427.0
189.973404	333122816.0
190.976395	1782142.0
202.870499	661576.1875
275.026306	42509540.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117476
PEPMASS=275.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=chlorpropamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117476
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117476
SCANS=2058
50.1903	424671.09375
59.6973	424416.59375
59.7654	392112.40625
61.970501	2377658.0
64.211403	427851.90625
66.607597	415638.8125
77.572701	506117.40625
77.965401	2943808.0
78.973198	2655430.0
79.981003	6987533.0
95.382202	437415.90625
97.123802	432326.40625
123.896698	434762.59375
126.011597	30611370.0
126.995697	1306089.0
135.613907	404780.6875
173.502304	909091.625
189.251694	458817.09375
189.973404	146576496.0
190.975494	1063119.0
194.8629	460749.0
275.026398	18140950.0
275.060608	576711.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117478
PEPMASS=275.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=chlorpropamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117478
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117478
SCANS=2059
77.966003	209855.40625
78.974098	360786.8125
79.982002	330895.8125
84.553398	112766.398438
107.418404	131602.90625
126.011398	582812.3125
167.639999	137821.0
189.254303	325091.09375
189.973297	390274112.0
190.696701	315062.6875
190.977402	202331.0
201.293503	161379.0
202.871902	148034.09375
275.0271	433853.09375
276.029602	3986377.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117481
PEPMASS=275.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=chlorpropamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117481
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117481
SCANS=2060
78.973999	617723.8125
109.467003	408030.90625
126.011803	541578.125
152.995499	459232.0
180.574097	397301.5
189.254395	406561.90625
189.973404	531379488.0
190.694504	816757.3125
190.976501	3160877.0
201.292892	611628.0
202.871201	736650.625
275.07309	378190.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117483
PEPMASS=275.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=chlorpropamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117483
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117483
SCANS=2061
78.974098	649286.3125
126.012199	551322.375
128.144302	462922.0
148.163803	534170.6875
150.149094	481784.3125
173.485107	822859.625
189.254807	1033372.0
189.973404	529808512.0
190.695801	1389352.0
190.976196	2119851.0
201.071899	601206.8125
201.291107	1487344.0
202.872498	1258363.0
206.480896	475277.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117485
PEPMASS=275.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=chlorpropamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117485
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117485
SCANS=2062
83.727097	388366.0
163.968399	420831.90625
181.741394	462696.0
189.973495	129058400.0
190.9758	1200158.0
201.071304	739389.3125
201.287704	1185795.0
202.874298	1084325.0
222.584	454208.1875
279.795197	408828.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117487
PEPMASS=275.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=chlorpropamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl
INCHI=InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
INCHIAUX=RKWGIWYCVPQPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117487
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117487
SCANS=2063
109.8778	116429.0
189.973495	23629760.0
190.9767	175374.0
201.290695	226163.296875
202.872299	222776.296875
203.991394	110147.296875
224.229202	107844.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117489
PEPMASS=301.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quercetin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117489
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117489
SCANS=2064
63.0238	2984136.0
63.027901	525841.6875
65.003098	5532667.0
65.007401	877346.875
69.427696	128171.398438
83.013702	3048496.0
83.019699	272964.6875
84.895798	124671.703125
93.034401	2342343.0
93.041603	229071.40625
96.0215	142296.90625
107.013702	6696523.0
107.022697	620495.0
108.021599	375246.3125
109.029503	743922.3125
121.029404	7370523.0
124.0168	196883.5
125.024696	137554.0
135.045593	142682.09375
137.023499	139284.5
139.0401	1127282.0
147.044495	159684.796875
149.0242	1069376.0
151.003601	20889130.0
151.018707	1078820.0
151.024796	752266.125
152.011902	187877.703125
159.045593	378956.0
161.024399	751798.875
163.003799	468230.6875
163.040405	372997.5
164.011307	665372.125
165.539001	159651.5
169.014206	1152288.0
173.494507	301311.8125
174.597	122995.5
175.040405	148066.296875
178.998703	6833620.0
179.017502	319354.59375
183.045898	260133.40625
187.041397	237574.09375
193.014297	384902.8125
201.056198	213696.59375
205.052505	171484.203125
211.040497	293797.1875
227.035095	221917.703125
229.051102	287332.5
232.180603	148092.296875
243.030396	174998.09375
245.045502	480635.40625
257.046387	208963.59375
273.041199	555377.875
285.72641	145734.5
301.035706	17509830.0
301.076904	596343.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117491
PEPMASS=301.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quercetin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117491
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117491
SCANS=2065
51.749699	124201.398438
53.7873	111590.296875
58.137699	109955.296875
63.0238	2982332.0
63.027901	489597.90625
65.003098	4979021.0
65.007401	775794.875
81.033699	131670.40625
83.013603	2769595.0
83.019997	376814.59375
93.034302	1775228.0
95.014	245991.5
96.0215	196769.796875
107.013702	6159498.0
107.022598	516215.1875
108.021797	389004.40625
109.029198	672238.1875
112.211197	140686.59375
121.029297	6671943.0
121.040398	470495.59375
124.016403	166119.796875
125.024696	272089.8125
139.039902	1018823.0
145.029602	207544.296875
149.024307	1091482.0
151.003494	18771730.0
151.018707	899627.3125
151.024704	676421.375
152.012299	260467.703125
159.0457	247587.296875
161.024597	493336.1875
161.060898	154239.0
163.003494	388753.09375
163.041	278347.8125
163.481705	164052.90625
164.011307	663372.8125
169.014297	1101917.0
175.039902	215839.40625
178.998703	6148049.0
179.017502	222061.40625
187.040802	302617.5
193.014099	407160.40625
201.055801	220436.09375
205.0522	223782.09375
211.040207	255744.296875
227.035507	170243.203125
229.050598	419244.40625
230.021194	123440.101562
245.045197	408398.1875
273.040985	484919.5
279.283997	139382.296875
284.646515	127366.203125
301.035614	13633730.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117494
PEPMASS=301.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quercetin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117494
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117494
SCANS=2066
63.0238	2362543.0
63.027901	380531.09375
65.003098	4928576.0
65.0075	804070.3125
83.013702	2838808.0
83.019997	338709.40625
93.034401	1755631.0
95.014	232992.203125
96.021896	207714.796875
107.013702	5730327.0
107.022697	419184.3125
108.0214	375052.09375
109.029297	676171.625
121.029404	6364672.0
124.017303	205605.09375
125.024696	186500.5
125.232399	108224.398438
128.516296	132771.09375
139.039993	982183.375
147.044907	155238.5
148.016205	154702.203125
149.024399	1078955.0
151.003601	18787640.0
151.018799	934861.6875
151.024796	728071.125
152.011795	210461.5
158.038406	143031.5
159.046005	238996.09375
161.024506	423651.90625
163.003906	373008.5
163.041107	268555.5
164.011307	594069.1875
165.019196	181598.0
169.014404	861394.375
175.041306	214952.90625
178.998703	6323618.0
179.017303	272520.8125
182.247101	126150.203125
187.040298	348798.09375
192.007202	167258.703125
193.014694	321801.3125
201.056793	262938.90625
203.036194	188293.703125
205.051498	250335.5
211.042297	245445.703125
227.034607	156530.703125
229.0504	456845.90625
243.031906	155080.703125
243.402405	154596.59375
245.044693	431539.59375
255.029205	130711.703125
257.046692	212611.203125
260.637512	118295.0
273.040588	460013.1875
278.773712	135498.40625
301.035797	15441580.0
301.095795	427659.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117496
PEPMASS=301.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quercetin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117496
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117496
SCANS=2067
50.738098	91648.78125
52.772499	103016.796875
61.209202	103411.601562
63.0238	2587158.0
63.027901	408922.59375
65.003098	4286570.0
65.007401	665058.8125
83.013603	2627817.0
83.019699	219304.203125
93.034302	1925338.0
95.014099	263921.09375
96.021797	249759.90625
107.013702	5844340.0
107.022598	434476.59375
108.022102	228378.5
109.029503	666088.375
114.497101	126732.296875
121.029297	6377467.0
124.017097	165637.0
125.024902	161961.09375
133.029602	169598.59375
139.0401	964324.875
148.017502	129989.796875
149.024399	1095259.0
151.003494	18000690.0
151.0186	878012.0
151.024796	697819.5
152.010803	124947.296875
159.045395	379111.6875
161.024307	474487.40625
163.004105	319309.90625
163.039902	356774.1875
163.054794	116276.5
164.011597	492563.40625
169.014008	926529.6875
173.520599	527407.0
175.040695	202232.5
177.054199	133314.0
178.998596	5682173.0
179.017197	220980.59375
183.046707	157411.296875
187.040894	273109.5
192.008102	172277.203125
193.014297	301938.6875
201.058395	215171.5
205.050598	221155.703125
211.040497	319337.09375
227.037003	151314.90625
229.053101	206518.296875
230.022507	119073.296875
230.047394	112648.398438
243.031799	154651.5
245.046005	349655.0
257.045502	225139.90625
273.040802	342227.09375
301.035614	13945180.0
301.095612	382054.6875
310.263214	123219.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117498
PEPMASS=301.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quercetin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117498
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117498
SCANS=2068
58.015499	91406.257812
60.753899	88280.953125
63.0238	2306688.0
63.027901	419068.59375
63.231701	83430.101562
65.003098	3805031.0
65.007401	668371.1875
83.013603	2324495.0
83.019897	310078.3125
93.034401	1674372.0
95.014	220452.796875
96.021896	121964.203125
107.013702	5628048.0
107.022697	483681.3125
108.0214	339674.5
109.029404	668769.6875
121.029297	5917801.0
121.040298	468130.1875
124.016502	148665.90625
125.024902	227216.0
133.029999	138821.796875
135.045593	113864.296875
139.0401	927066.8125
140.105392	113697.898438
143.125	110704.601562
147.008606	154944.09375
149.0242	1030199.0
151.003601	17106950.0
151.018707	937830.625
151.024902	621250.875
152.011703	139602.296875
159.046204	210241.40625
161.024399	396894.0
163.003693	331737.8125
163.039902	335409.5
164.011597	555088.6875
165.020706	110432.703125
169.014099	940522.375
173.521393	211829.5
175.039993	187095.40625
178.998596	5481305.0
179.017502	246641.59375
185.061905	135880.59375
187.039902	308811.40625
189.055695	98262.773438
193.014694	284023.8125
201.055603	270550.1875
205.051605	156878.703125
211.039993	192512.296875
229.050507	342501.8125
243.030304	114992.398438
245.046402	320884.6875
257.04599	126370.796875
273.041412	401334.40625
274.159912	98137.65625
301.035614	12500030.0
301.09549	333458.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117500
PEPMASS=301.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quercetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117500
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117500
SCANS=2069
107.013603	1982532.0
114.411301	107178.601562
118.575996	114736.101562
121.029297	987417.375
121.886299	112339.398438
125.025002	253621.796875
133.795807	102176.898438
149.024796	166180.796875
151.003601	30450510.0
151.0186	1669923.0
151.024796	978128.5
163.004593	181991.09375
169.014099	1293200.0
175.004395	152609.90625
178.998505	35508680.0
179.017593	1548251.0
179.025803	1214184.0
183.030701	223722.5
189.055603	167866.703125
192.006104	552315.8125
193.014206	2061476.0
197.129898	107271.203125
198.156494	111607.703125
208.135895	118093.796875
211.039993	438071.1875
211.771698	122710.101562
213.054993	315114.3125
215.035797	150752.40625
228.042892	142691.296875
229.050598	1112128.0
239.035004	812580.625
240.042801	238403.0
240.068405	108927.101562
255.031097	251650.40625
256.03891	197658.40625
257.045807	3152380.0
273.040802	4810936.0
283.026093	202720.796875
301.035614	2188438.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117502
PEPMASS=301.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quercetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117502
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117502
SCANS=2070
97.865097	115062.601562
107.013702	1634953.0
121.029198	732637.875
125.024597	245753.0
151.003494	27236030.0
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151.024796	931718.0
169.000198	96157.539062
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179.017502	1310666.0
179.025696	1011737.0
191.554901	119379.5
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192.006699	323443.5
193.014206	1491052.0
202.102295	478.799988
211.041306	261701.09375
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228.042694	163596.796875
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245.046906	142356.796875
255.030106	238549.703125
256.038696	175910.796875
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263.091705	132759.59375
273.04071	3883189.0
283.024811	204777.203125
301.035614	2200864.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117504
PEPMASS=301.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quercetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117504
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117504
SCANS=2071
80.955803	104989.601562
98.9338	101346.398438
107.013603	1496372.0
120.587502	113616.5
121.029297	668179.8125
125.024498	213986.40625
144.341995	110165.5
149.024902	158380.59375
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151.018707	1486494.0
151.024796	807440.125
169.014099	875144.5
173.520294	461934.3125
175.002899	128870.601562
178.998398	29557620.0
179.0177	1510005.0
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192.006393	490339.6875
193.014297	1563794.0
202.101898	391.649994
207.563202	120245.296875
211.040207	393806.0
213.056	305786.59375
215.035904	175192.09375
228.043503	157493.59375
229.050507	1012341.0
239.035095	788132.125
240.0439	150067.296875
245.046707	135007.5
255.029297	199010.09375
257.045685	2775495.0
273.04071	3586907.0
283.02771	170887.703125
301.0354	1677426.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117507
PEPMASS=301.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quercetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117507
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117507
SCANS=2072
107.013702	1445302.0
121.029404	734402.5
125.025299	112299.898438
133.855896	100754.796875
149.024902	150137.0
151.003601	23330040.0
151.0186	1160455.0
151.024704	836415.875
163.421906	96083.398438
169.014297	917613.625
173.495407	426829.09375
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178.998505	26994740.0
179.017502	1130911.0
179.025696	885464.125
183.030594	120683.601562
186.042007	96072.546875
192.0065	435331.09375
193.014099	1579218.0
200.809692	105224.0
211.040207	357105.09375
213.055893	174238.703125
215.034897	192969.5
218.251907	101994.296875
228.043793	158062.59375
229.050705	1063745.0
233.045395	117928.203125
239.035004	600964.625
245.043793	137434.703125
255.031006	215057.203125
255.663895	106606.101562
257.045898	2575057.0
273.04071	3308268.0
301.035492	1801045.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117509
PEPMASS=301.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quercetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117509
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117509
SCANS=2073
107.013603	879109.3125
121.029297	567404.6875
125.024597	92267.546875
127.1054	85179.8125
151.003601	16131580.0
151.018707	800206.875
151.024796	573897.3125
169.014297	694663.125
173.497604	575854.375
177.450607	90936.507812
178.998505	19277820.0
179.017593	846123.375
179.025803	655905.5
181.517395	89606.351562
189.056702	97203.648438
192.006607	490020.59375
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211.040802	199453.296875
213.056793	128439.203125
228.044998	123994.703125
229.050598	949775.1875
238.8479	76696.0625
239.035294	518543.6875
240.042297	160880.59375
245.0439	86180.632812
255.031006	108503.796875
256.038605	117019.5
257.045807	2038813.0
273.040894	2296910.0
283.025604	101323.101562
301.035492	1014017.0
308.814087	87369.546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117511
PEPMASS=301.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quercetin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117511
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117511
SCANS=2074
63.0205	209993.59375
63.023899	2959709.0
65.003197	5349841.0
67.5448	95751.117188
83.013802	3259004.0
86.1408	99679.351562
93.0345	1899823.0
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96.0215	120418.898438
107.013901	7302991.0
108.021599	616962.875
109.029503	1222810.0
119.013702	100199.601562
120.022202	170559.0
121.029602	6956692.0
124.016602	268302.0
125.0243	278563.0
133.029907	157013.90625
135.008804	120251.898438
139.040207	876779.3125
139.050995	111989.5
143.049896	125828.0
147.0448	177809.90625
148.016495	157790.203125
149.024399	1156110.0
151.003693	18614380.0
152.008606	387675.09375
158.038193	116023.0
159.045197	461264.3125
161.024597	441988.5
162.031006	128234.296875
163.003906	487965.59375
163.040207	390418.5
164.011307	724876.3125
165.018997	227291.703125
167.051498	122526.398438
169.013901	836942.875
170.037598	152336.59375
171.0457	141678.796875
173.483307	154426.90625
175.040298	326364.59375
178.998505	6710147.0
183.045502	259383.296875
185.060898	243043.0
187.039795	356413.09375
192.005798	171091.59375
193.013702	463739.40625
196.055695	117398.796875
199.040405	178435.40625
201.055496	300075.40625
201.2892	220813.0
202.872498	255962.0
203.034805	216598.296875
205.049393	159391.5
211.040207	352614.8125
213.018799	117558.398438
215.034103	111671.601562
227.034195	421321.40625
229.050095	557337.625
243.028702	228027.296875
245.045197	569628.375
255.029602	375913.09375
257.045807	285614.8125
273.040588	934690.125
301.035309	29902990.0
302.039001	818978.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117513
PEPMASS=301.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quercetin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117513
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117513
SCANS=2075
60.886501	94353.84375
63.023899	3563526.0
64.599503	90825.9375
65.003197	5542453.0
68.095001	106489.796875
80.655998	93092.296875
83.013802	3375293.0
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96.021896	196759.296875
107.013901	8178227.0
108.021599	522307.8125
109.029602	1291917.0
119.013397	104973.101562
120.021698	125819.796875
121.029503	7242595.0
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133.030106	163555.09375
135.008896	128102.398438
136.017197	285429.6875
137.023605	149856.203125
139.039993	922981.125
147.045105	226551.59375
148.017197	144357.296875
149.024597	1034210.0
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152.008194	291520.90625
159.045303	384087.09375
161.024399	568704.875
162.030396	112141.898438
163.003693	491709.1875
163.040207	347676.1875
164.011398	674557.6875
165.018402	138813.90625
169.014206	911158.8125
173.0233	139116.0
173.484406	205183.0
175.040298	234417.296875
178.998505	7088239.0
183.045105	200666.796875
185.061096	226895.59375
187.039902	435823.1875
189.054993	112478.703125
192.007095	167996.40625
193.014404	420507.1875
199.0401	186314.40625
201.056107	317205.1875
201.2901	126078.5
202.872696	136537.59375
203.034698	203456.59375
205.050507	232312.0
211.039902	381628.3125
215.034607	139718.90625
227.034897	508328.5
229.050293	485988.8125
243.030197	242973.59375
245.045105	593761.375
245.070801	130214.796875
255.0298	452224.59375
256.038605	182636.09375
257.046509	237247.09375
273.040588	722194.375
299.020203	150971.296875
301.035309	26003420.0
302.038788	546578.5
311.293793	114768.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117515
PEPMASS=301.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quercetin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117515
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117515
SCANS=2076
56.479401	116250.796875
63.023899	3000325.0
65.003197	4680461.0
83.013702	3007303.0
93.0345	2118122.0
95.013702	161242.796875
96.021599	145217.40625
107.013901	7427038.0
108.021797	442862.0
108.992897	123917.601562
109.029701	1058304.0
120.021301	141505.90625
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122.033401	115577.203125
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125.0243	157725.296875
131.050293	140905.703125
133.029099	152703.09375
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137.024307	155229.59375
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143.050598	127638.398438
145.029297	174731.203125
147.008499	124485.601562
147.045395	178447.59375
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171.045105	149602.296875
175.039993	238712.59375
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183.0457	197596.5
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187.039597	320715.3125
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199.040298	137073.59375
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201.288193	158644.796875
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203.034607	177762.703125
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215.031799	120594.601562
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227.035202	353871.0
229.050797	552269.5
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257.046112	304584.90625
263.945312	112922.898438
271.025085	177286.203125
273.040405	1024137.0
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299.019196	209095.09375
300.028809	132562.203125
301.035309	33819608.0
302.038208	828201.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117517
PEPMASS=301.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quercetin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117517
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117517
SCANS=2077
51.405602	111988.5
56.800598	101308.898438
63.023899	3439681.0
65.003197	4754020.0
72.813202	87592.710938
73.1119	104142.796875
80.027298	115476.5
83.013702	3073441.0
92.0019	101004.601562
93.0345	2119506.0
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107.013901	6727829.0
108.0215	528031.375
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109.029602	1159456.0
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117.035103	147586.203125
119.049797	98684.226562
121.029503	6240034.0
123.008698	108290.601562
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125.024002	215486.296875
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155.050201	164799.0
158.036407	115726.398438
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161.024597	581560.625
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273.040802	745018.5
299.020294	128583.898438
301.035309	27370230.0
302.039703	584228.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117519
PEPMASS=301.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quercetin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117519
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117519
SCANS=2078
52.0732	113434.0
55.101002	103483.796875
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63.2243	99120.460938
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255.030396	320222.5
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273.04071	1226902.0
284.031097	161983.0
299.022797	155818.296875
301.035309	33812488.0
302.038788	966758.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117521
PEPMASS=301.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quercetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117521
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117521
SCANS=2079
85.704102	213416.59375
107.013901	4258701.0
109.877502	221529.09375
117.9823	218472.0
121.029602	1902490.0
125.0242	488552.09375
144.155304	211324.796875
148.515106	197672.0
149.024506	303129.8125
151.003693	60715500.0
152.006897	599390.8125
163.004303	625970.3125
169.014496	2042583.0
175.004196	336357.09375
178.998596	70456920.0
180.001801	992069.875
189.054794	335625.90625
192.006607	966487.875
193.014099	3633866.0
201.072601	214462.296875
201.289703	493766.59375
202.871796	410906.6875
211.040207	950437.6875
213.055893	439514.5
213.326904	229188.5
215.034698	287204.8125
218.006104	190992.203125
228.042603	515077.6875
229.0504	2913470.0
233.0466	254437.90625
239.035095	1800768.0
240.042404	447054.0
245.045395	221539.59375
250.500702	207175.09375
255.0298	811821.6875
256.037811	400299.8125
257.045502	6947893.0
273.040405	8905702.0
283.026093	423509.0
301.0354	15457570.0
302.039093	945851.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117523
PEPMASS=301.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quercetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117523
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117523
SCANS=2080
79.237198	173708.59375
99.632103	179657.203125
107.014	3925874.0
117.083702	222903.796875
121.029503	1644581.0
125.024002	493393.0
147.044296	262819.90625
149.024307	280839.59375
151.003693	53133960.0
152.006897	569607.0
163.003494	341086.09375
169.014496	1452998.0
173.4841	687345.875
175.003204	266261.8125
177.611206	199032.703125
178.998505	61787100.0
180.001602	746776.0
187.039093	230703.0
189.057007	303941.59375
192.0065	993638.625
193.014099	3254141.0
201.289307	479408.40625
202.872696	488632.8125
211.039902	1028244.0
213.056305	479272.09375
215.033997	285723.90625
228.042297	422456.5
229.050293	2392722.0
239.034897	1588304.0
240.043701	442623.3125
245.044098	361367.8125
255.0298	534710.3125
257.045502	6033467.0
273.040405	8138470.0
283.024902	509914.90625
299.021698	280761.1875
301.035309	13967140.0
302.039307	591290.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117525
PEPMASS=301.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quercetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117525
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117525
SCANS=2081
85.780098	214902.203125
107.013901	4208767.0
107.259102	194060.09375
110.074699	173795.59375
113.200302	183630.0
121.029503	1874085.0
125.024696	702938.125
149.024597	392591.8125
151.003693	60939432.0
152.007401	551307.375
163.004196	439325.3125
169.014404	2185030.0
171.045303	273319.09375
173.503906	668153.875
175.003693	297490.6875
178.998505	68917392.0
180.002197	502980.6875
187.039001	264779.09375
189.055099	420105.6875
192.006607	1360578.0
192.996002	305635.1875
193.014206	3585470.0
201.054901	217640.796875
201.289597	388316.8125
202.873993	384963.40625
211.0401	1039336.0
213.055603	454565.5
215.035095	510398.0
228.042206	368348.40625
229.0504	2569856.0
239.035004	1703288.0
240.042999	398151.6875
245.044296	461019.3125
255.030106	786566.6875
256.036102	308616.5
257.045502	7018117.0
273.040497	9137124.0
280.251495	205926.09375
283.023895	367851.0
299.018402	251043.296875
301.0354	14492950.0
302.039886	676463.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117528
PEPMASS=301.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quercetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117528
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117528
SCANS=2082
90.001999	185495.796875
91.057999	187846.296875
107.013901	4528081.0
121.029602	1957848.0
125.024399	491014.6875
149.024704	322645.8125
151.003693	58055380.0
152.007095	628425.125
163.002502	414339.0
169.014404	1576608.0
173.5047	461156.5
178.998505	65935632.0
180.001999	829318.0
189.055893	201291.5
192.006393	982381.375
193.014297	3709102.0
201.287506	425086.09375
202.8759	365924.90625
211.039993	877294.625
213.055893	595490.1875
215.035294	576734.375
228.042007	421004.90625
229.050293	2516364.0
233.0457	308733.09375
239.034698	1578664.0
240.043701	508245.0
245.045395	402247.3125
255.029404	657572.625
256.037109	549336.375
257.045502	6617195.0
273.040497	9071845.0
283.024811	546941.6875
301.035309	13175750.0
302.0383	587483.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117530
PEPMASS=301.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quercetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117530
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117530
SCANS=2083
80.086601	160950.59375
93.0345	154412.40625
94.314301	165820.703125
107.013901	3657058.0
121.029503	1880991.0
125.024101	483164.8125
147.045303	195666.5
149.024307	397826.1875
151.003693	53140240.0
152.007507	557098.875
163.003906	484526.1875
169.014496	1489351.0
178.998505	60020820.0
180.002304	686261.6875
189.054794	276464.3125
192.006607	1049154.0
193.014206	3336393.0
201.285095	243443.203125
202.876007	292905.5
211.039993	659536.125
213.055298	298356.6875
215.034195	365858.09375
227.035095	184305.40625
228.043396	491483.09375
229.050201	2224112.0
239.034805	1352952.0
240.042892	457014.5
245.044907	311387.5
255.030304	623607.625
256.038605	214799.59375
257.045502	5948590.0
273.040497	8148873.0
274.042786	202063.796875
283.023712	341345.3125
299.019714	187755.59375
301.035309	13780290.0
302.0383	674639.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117532
PEPMASS=330.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Piroxicam - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117532
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117532
SCANS=2084
66.035103	538916.625
81.903	280316.40625
84.009003	485437.90625
91.055496	692154.1875
93.0457	37783360.0
93.053101	3733819.0
93.056297	1250088.0
101.294899	295697.40625
106.996399	1194504.0
107.004097	276927.8125
109.012299	358500.5
118.066498	344941.59375
119.050201	21496000.0
119.060898	1569194.0
120.9991	1038511.0
125.0065	1461261.0
128.0504	1596984.0
129.727798	274960.59375
131.037704	50709408.0
131.049805	3171355.0
131.054993	1750584.0
132.041	383154.3125
134.007095	904269.6875
136.0224	1283009.0
144.045502	9706148.0
146.061096	81301776.0
146.075607	4388883.0
146.081299	2632761.0
147.043793	4708286.0
147.065399	809535.125
148.022202	472215.1875
148.051697	941559.0
148.994003	5203902.0
150.986603	748872.375
162.067307	9600541.0
163.0112	388620.8125
164.017593	2801336.0
167.989594	300957.8125
168.996597	7670518.0
172.041595	483935.1875
176.989105	853821.125
192.012497	5288358.0
197.072205	398520.5
210.0233	13373120.0
266.093903	34649952.0
330.055908	4551479.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117534
PEPMASS=330.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Piroxicam - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117534
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117534
SCANS=2085
58.388599	284036.3125
59.943401	314633.59375
64.5233	297706.8125
65.811401	268598.5
66.035004	780852.8125
66.038696	332571.8125
68.013901	371534.8125
68.5467	291138.90625
70.728699	272324.59375
75.473	296169.40625
91.055702	765347.8125
93.0457	39523540.0
93.053101	3810557.0
93.056198	1604548.0
106.996201	919166.5
109.011803	527053.875
116.051003	388566.09375
119.050102	22269370.0
119.060799	1575637.0
120.999199	944975.8125
121.009499	342208.59375
125.006401	1744366.0
128.050507	1506389.0
131.037598	58095540.0
131.049896	3484198.0
131.054993	2199172.0
134.007507	853134.625
136.022598	1312944.0
144.045395	9915591.0
146.061005	90344512.0
146.075607	4808918.0
146.081207	2983155.0
147.043793	5666683.0
147.065094	511852.1875
148.023193	725408.375
148.051895	874256.375
148.994003	6089385.0
150.743195	343921.3125
150.986801	687898.625
153.001907	350718.40625
162.067307	9498155.0
163.009705	386182.3125
164.0177	2129718.0
168.996506	8419813.0
172.040604	815401.625
173.520203	514370.40625
176.989502	667106.5
188.149597	347190.1875
192.012405	5783963.0
197.073502	334464.8125
210.0233	13423520.0
210.047501	462071.8125
251.070602	322742.0
256.244507	327073.5
266.093811	35949220.0
330.055786	4696868.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117536
PEPMASS=330.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Piroxicam - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117536
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117536
SCANS=2086
54.650101	348028.0
63.983601	344437.40625
64.6492	327786.3125
66.035004	573690.125
69.0392	372466.59375
70.017502	334998.6875
91.055702	849327.3125
93.045601	33660128.0
93.053001	3306753.0
93.056297	1283707.0
106.996696	778875.1875
116.050499	391119.1875
119.050102	19102380.0
119.060799	1308512.0
120.999496	964364.625
125.006599	1248827.0
128.050507	1228002.0
131.037598	44792860.0
131.049896	2716933.0
131.054901	1514284.0
134.007004	732792.375
134.991699	381849.8125
136.022293	1007398.0
144.045395	7823532.0
146.061005	73807568.0
146.075607	3896277.0
146.0811	2602862.0
147.043793	4453804.0
147.769806	356187.5
148.022903	343601.90625
148.0522	698432.3125
148.912201	314384.1875
148.994003	5601646.0
150.794998	298538.40625
162.0672	8999860.0
164.017502	1614108.0
168.996399	7932576.0
172.041	398736.1875
173.495102	752427.5
176.990097	480606.0
177.265396	357095.6875
192.012299	4824755.0
210.023193	12383550.0
266.093689	32933410.0
267.096588	551569.375
330.056	3792868.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117538
PEPMASS=330.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Piroxicam - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117538
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117538
SCANS=2087
56.4767	302691.5
66.035004	407022.8125
72.840698	351142.5
91.055298	460856.3125
93.0383	900506.1875
93.045601	28090570.0
93.053101	2933380.0
106.996597	626911.875
109.012299	598913.875
109.351303	373725.1875
110.424301	304721.40625
118.066299	497027.59375
118.317001	307234.8125
119.050102	14984310.0
119.060799	1057791.0
120.999496	826108.5
125.006699	1461480.0
128.050598	839322.625
131.037598	38163128.0
131.049896	2124984.0
131.054993	1469780.0
136.022797	1134424.0
144.045395	6352947.0
146.061005	60348940.0
146.075607	3247273.0
146.081207	1968752.0
147.043793	4162827.0
147.065002	330417.09375
148.052307	832757.8125
148.994095	4824812.0
150.986694	584627.875
162.067307	7952653.0
164.017502	1856599.0
166.021393	332844.0
168.996506	6844348.0
172.039993	358371.90625
176.9888	650490.875
192.012497	4756391.0
210.0233	9838104.0
219.499405	331473.0
266.093811	26039050.0
330.055695	3704129.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117541
PEPMASS=330.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Piroxicam - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117541
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117541
SCANS=2088
62.7486	223626.90625
66.035004	419611.0
71.638603	248676.703125
71.931702	216506.40625
73.989304	234323.703125
75.369797	231333.90625
91.055801	408828.1875
93.0383	542391.875
93.045601	17128200.0
93.052902	1804456.0
100.408798	235345.0
106.996803	520863.1875
109.904503	252530.59375
119.050102	9303488.0
120.9991	588722.5
125.007004	532694.3125
128.050995	451684.3125
131.037598	22639490.0
131.049896	1390462.0
131.054993	917836.3125
134.006805	410496.5
136.023193	590398.1875
144.045303	4321846.0
146.061005	35467100.0
146.0755	2042131.0
146.081207	1209557.0
147.043701	2328680.0
148.051498	486842.0
148.994003	2710810.0
162.0672	4632965.0
164.017593	984649.8125
168.996506	3844037.0
173.496796	425260.90625
176.989807	297131.5
180.393799	227122.796875
189.8367	237205.796875
192.012299	2015840.0
192.440201	245088.09375
210.0233	5626918.0
266.093689	13531110.0
330.055206	1730132.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117543
PEPMASS=330.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Piroxicam - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117543
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117543
SCANS=2089
93.034798	26866.529297
93.047401	230265.5
97.012199	34590.949219
106.995903	194166.90625
107.061996	62859.050781
107.069397	20977.929688
109.012001	41853.808594
112.980797	25762.869141
116.743202	22357.779297
116.942299	26289.320312
118.844101	25433.480469
119.050003	160887.59375
123.998703	175233.59375
125.0065	2899834.0
125.017899	198707.5
125.022598	112943.703125
131.037994	508081.8125
134.0728	67044.109375
136.022797	43459.128906
144.045105	195411.09375
146.060898	7201073.0
146.075394	431704.1875
146.081207	240276.0
147.043594	1439292.0
147.057693	77047.0625
147.065002	42909.089844
147.314896	28517.210938
148.023193	69958.320312
148.051498	1125559.0
148.065598	77210.21875
148.994003	203590.296875
153.001404	531236.3125
162.067093	3817471.0
162.084	225825.40625
162.091095	98162.882812
164.017395	294017.8125
167.988998	107294.898438
168.996399	21178970.0
169.014297	1001382.0
169.021301	716560.375
176.989105	108063.703125
178.062103	704396.5
180.012497	62430.898438
192.012405	2083553.0
210.022995	12674580.0
210.047195	522179.3125
210.057693	381661.59375
266.093597	58835500.0
266.143585	1657981.0
331.058594	1714286.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117545
PEPMASS=330.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Piroxicam - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117545
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117545
SCANS=2090
92.667	94441.671875
93.042	87661.703125
93.047401	492037.1875
94.733597	91162.9375
97.011398	86346.046875
104.322701	98031.992188
106.995697	475448.90625
107.514603	99554.796875
112.121002	114079.601562
123.998497	557950.375
124.0075	135985.59375
125.006401	7318930.0
125.017799	589930.1875
128.173401	128083.0
131.037994	753174.8125
134.072403	177736.40625
146.060898	10796410.0
146.075394	631880.875
147.043594	2986513.0
147.057602	181338.0
148.023407	202743.40625
148.051498	2452730.0
148.994797	236900.296875
153.001297	1361825.0
162.067093	7924825.0
164.017197	526633.375
167.988602	309823.6875
168.996307	50729648.0
169.014206	2523233.0
169.021393	1673276.0
170.000305	274835.0
173.518402	521655.5
176.989395	174462.296875
178.061996	1914208.0
192.012207	3657743.0
202.1017	383.040009
207.431595	175032.703125
210.022995	28700300.0
210.046997	1122367.0
210.0578	886840.8125
211.026199	236937.09375
256.536102	151122.90625
266.093506	127865800.0
266.127899	4009523.0
266.143585	3733659.0
267.096588	1681528.0
267.654694	146904.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117547
PEPMASS=330.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Piroxicam - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117547
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117547
SCANS=2091
86.222801	124949.796875
93.047096	453053.6875
106.9963	509121.0
115.047203	216911.40625
116.035599	178397.296875
117.723701	257012.90625
119.051003	360395.59375
123.998901	618203.8125
125.0065	9543040.0
125.017502	676856.8125
131.038193	1067587.0
134.073807	246266.203125
146.061005	13489470.0
146.0755	747377.375
147.043594	4549981.0
148.051605	3325457.0
148.9953	300200.6875
153.001404	1364291.0
162.0672	10476610.0
164.018005	589668.375
167.989807	310492.59375
168.996399	65337560.0
169.014297	3086917.0
169.021393	2285741.0
170.001404	322363.1875
173.497406	643422.3125
178.062195	2281738.0
179.2892	264524.40625
192.012405	4741871.0
202.101593	499.049988
210.022995	38012360.0
210.046997	1321820.0
210.058197	1411418.0
266.093597	165801200.0
266.127899	5243690.0
266.143799	4917198.0
267.097107	1844553.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117550
PEPMASS=330.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Piroxicam - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117550
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117550
SCANS=2092
88.318398	169851.203125
93.047096	336847.59375
98.469597	191704.796875
106.996201	449881.09375
107.062202	222460.59375
116.242699	241428.59375
117.963097	218413.796875
123.998398	307855.5
125.0065	5318318.0
131.038101	547030.625
146.061005	8105055.0
146.074799	511311.0
147.043594	2547574.0
148.051498	2324877.0
153.001602	921114.5
162.0672	6779451.0
164.018204	337246.59375
168.996399	42574980.0
169.014404	2106879.0
169.999496	302159.5
173.519302	735369.125
176.943298	264741.40625
178.062103	1061340.0
179.658295	280328.5
192.012604	2847057.0
202.102203	453.640015
210.023102	23124370.0
210.047195	900709.6875
266.093689	106578304.0
266.14389	2868952.0
267.0979	1200730.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117552
PEPMASS=330.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Piroxicam - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117552
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117552
SCANS=2093
87.008598	112044.203125
91.835297	122221.703125
93.046898	187324.796875
103.2603	127513.796875
106.237297	125401.296875
107.503098	156261.796875
123.569801	168818.703125
125.0065	2078916.0
131.038406	283567.40625
146.061005	2781060.0
147.043594	853420.5
148.052307	519746.3125
148.994705	222398.5
153.002304	241702.296875
162.067307	2371137.0
168.916702	199002.296875
168.996399	14591460.0
169.014496	668567.1875
173.520004	279257.8125
178.062607	394291.90625
191.722107	239193.0
192.0121	1091088.0
210.022995	7969070.0
266.093689	36700728.0
266.143005	1066840.0
267.097412	265901.1875
276.730988	214424.5
306.549011	209738.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117555
PEPMASS=330.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Piroxicam - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117555
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117555
SCANS=2094
50.0037	32594.689453
51.442501	18813.880859
55.029701	31908.199219
56.980301	55617.160156
57.975399	109370.398438
63.962502	50091.148438
65.039497	156031.203125
65.998398	106757.101562
66.034698	977585.625
68.014	476417.90625
72.008904	254055.203125
75.023697	67038.320312
77.039703	47394.589844
84.008904	526263.6875
89.026703	85421.789062
91.0299	266077.3125
91.055099	1177491.0
92.0261	44913.621094
92.050499	72623.75
92.799698	76073.632812
93.045502	58889768.0
93.292702	77452.023438
94.048698	128381.796875
96.0037	37553.851562
97.011398	125951.703125
101.039597	46529.171875
102.034698	284479.90625
106.996002	1192943.0
107.061798	65579.320312
108.004097	106513.0
109.011597	447116.1875
116.050499	488466.40625
118.058296	30582.009766
118.066101	387633.8125
119.050102	23965580.0
120.021599	154145.0
120.054604	59246.570312
120.999001	1084708.0
121.028999	97922.171875
121.039299	45165.089844
122.9907	159712.5
123.998497	114813.296875
125.006599	1633672.0
128.050507	1663491.0
130.626495	72283.09375
131.037506	55238320.0
131.450394	70951.726562
132.041794	172312.59375
133.996506	44961.621094
134.006897	924516.5
134.072205	105190.796875
134.990799	248544.703125
136.0224	1270095.0
137.006393	46799.21875
144.045395	8887348.0
145.029099	57305.320312
145.577606	119545.398438
146.060898	80058008.0
146.5466	81323.882812
147.014801	78794.5625
147.043594	4179540.0
147.064606	275362.09375
148.022293	466772.0
148.051407	696269.3125
148.993896	5581842.0
150.985703	605196.8125
153.001404	210198.0
158.023895	52521.449219
160.039505	116458.296875
162.001907	178120.203125
162.0672	9037583.0
163.009705	356039.1875
164.017502	1878651.0
167.988693	222918.5
168.996399	5995021.0
172.0401	528860.8125
176.9888	636264.0
178.062195	218900.796875
189.998505	40105.128906
192.012405	4286123.0
197.072098	346438.1875
210.022995	10433870.0
211.025406	49892.5
251.070007	236350.90625
264.902588	34110.96875
266.093506	28945980.0
267.096405	181105.90625
267.288086	38520.539062
330.056091	55756.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117557
PEPMASS=330.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Piroxicam - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117557
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117557
SCANS=2095
53.2868	1440503.0
66.258598	1264841.0
91.055	4420981.0
93.045601	158394400.0
106.996399	2918694.0
109.012398	1986389.0
119.050102	81379216.0
120.999397	2408902.0
125.0065	4822611.0
128.0504	4799333.0
131.037598	206216608.0
134.006607	4327549.0
136.022903	2639094.0
144.033997	2393559.0
144.045395	30963370.0
146.061005	319405184.0
147.043701	16946060.0
147.064194	2213288.0
148.022903	2057289.0
148.051605	2720348.0
148.994095	23549760.0
150.985397	3070424.0
162.053696	2386186.0
162.067307	29795190.0
164.0177	8016602.0
168.996506	22774820.0
173.485001	2916470.0
176.988998	4051117.0
192.012299	20604310.0
197.072601	1561130.0
198.406494	1616890.0
201.291794	2363742.0
202.869904	2582954.0
210.023102	54807920.0
266.093689	159817296.0
267.097504	2127310.0
315.061401	1569184.0
330.056	21769170.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117560
PEPMASS=330.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Piroxicam - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117560
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117560
SCANS=2096
61.631599	926881.375
65.457199	922719.625
66.035004	2069982.0
68.014	1213605.0
74.558197	886105.375
75.535301	880975.5
88.0243	877070.625
90.106598	873287.3125
91.055496	2184215.0
93.0457	105062000.0
106.996498	2618944.0
116.050797	1375838.0
119.050201	54610960.0
120.999001	3457209.0
125.006699	4229566.0
128.050507	3007796.0
131.037704	124138800.0
132.041107	1753901.0
134.006607	1880674.0
134.990402	1028715.0
136.022995	3201681.0
144.045502	23600010.0
146.061005	181026496.0
147.043793	9727533.0
147.064301	2584032.0
148.0233	1763967.0
148.051697	1718909.0
148.994003	14048200.0
150.985397	2034579.0
162.067398	17719010.0
163.009003	1060889.0
164.017303	4851429.0
168.996307	14541930.0
172.040894	1597396.0
173.484299	2046067.0
176.989105	1922127.0
192.012299	13506990.0
201.292404	1020308.0
209.031906	1025824.0
210.023102	29309680.0
266.093506	85737376.0
295.680511	1115845.0
330.055511	15068560.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117562
PEPMASS=330.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Piroxicam - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117562
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117562
SCANS=2097
56.126598	631217.375
64.298897	586984.625
66.034798	1166295.0
68.014	683983.375
91.055	1901986.0
93.0457	75679912.0
106.996201	1510508.0
116.049896	698817.125
118.0662	857991.3125
119.050201	38415540.0
120.999001	1629412.0
125.006599	2803737.0
128.050507	2507164.0
130.6259	618094.375
131.037704	88111320.0
132.041504	1368573.0
134.007004	1901575.0
136.022797	1995214.0
144.045502	14790770.0
146.061005	146760992.0
147.043701	7915628.0
147.064407	3113227.0
148.051407	695057.625
148.994003	9823512.0
150.986206	1041101.0
162.067398	16535830.0
163.009399	1193054.0
164.017807	3325572.0
168.996399	12090210.0
172.039993	903493.6875
173.486801	1223852.0
176.988495	1497297.0
192.012497	9387240.0
197.072495	965975.875
201.0728	731846.8125
201.288803	1339237.0
202.873398	1273029.0
210.022995	24400010.0
211.214005	623063.375
251.070007	686719.0
266.093597	80237584.0
267.09671	1434539.0
270.659088	651031.375
330.055298	12483600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117565
PEPMASS=330.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Piroxicam - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117565
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117565
SCANS=2098
86.829597	776817.5
93.046997	1289828.0
106.996201	1103865.0
116.083099	1145711.0
121.5214	1220459.0
123.998299	1355656.0
124.410103	1165273.0
125.006798	26816650.0
131.038193	2891268.0
146.061203	30493860.0
147.0439	12632360.0
148.051605	10302330.0
153.002106	4895691.0
162.067398	29824250.0
168.996597	209866304.0
173.486206	2954329.0
178.062393	10507210.0
192.012405	11774460.0
201.071106	2347244.0
201.289307	3456993.0
202.872192	3652999.0
210.023102	117120304.0
211.026901	3156220.0
218.322006	1643894.0
266.093414	559626176.0
267.09729	8016616.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117567
PEPMASS=330.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Piroxicam - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1C(=C(c2ccccc2S1(=O)=O)O)/C(=N/c3ccccn3)/O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117567
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117567
SCANS=2099
102.654503	337292.40625
102.886002	342653.8125
113.123596	467096.90625
123.999603	514094.40625
124.861397	570662.375
125.006599	4490010.0
128.868896	597317.375
131.247803	537481.625
146.061005	4811368.0
147.044098	1652202.0
148.051407	1828157.0
153.001602	1383502.0
157.997192	564010.0
160.3526	745389.875
162.067307	6323811.0
167.946106	573160.3125
168.996506	37302980.0
173.507706	566776.3125
178.062607	1794863.0
190.858307	645453.125
192.012207	1506841.0
201.070999	854051.625
201.289902	1790474.0
202.873199	1529465.0
210.023193	22255320.0
211.026093	841230.8125
239.8526	720713.875
266.093811	99486176.0
267.096802	3580354.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117570
PEPMASS=335.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dicoumarol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117570
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117570
SCANS=2100
50.267601	50056.558594
51.8265	52519.410156
54.137001	53527.121094
65.785797	55693.128906
69.616898	57700.660156
79.444504	52758.148438
87.264297	54793.230469
117.0345	17896350.0
117.044899	1249204.0
117.049202	619327.375
118.037804	100287.296875
161.024307	67716832.0
161.041	3031328.0
161.048096	2188904.0
162.027893	397758.90625
173.520203	275888.40625
197.877701	53695.671875
244.340393	62700.421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117572
PEPMASS=335.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dicoumarol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117572
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117572
SCANS=2101
51.896099	70889.90625
117.0345	16912350.0
117.044899	1274882.0
117.049202	536361.6875
118.0383	103773.0
159.487305	66469.25
161.024307	73895024.0
161.041107	3455424.0
161.048096	2309704.0
162.028	521843.6875
169.180893	74020.1875
271.215698	73410.0625
294.199493	71109.773438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117574
PEPMASS=335.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dicoumarol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117574
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117574
SCANS=2102
51.008499	83639.726562
54.063099	88094.25
71.2882	81026.460938
75.3908	81756.78125
83.937302	88828.023438
100.471298	84671.070312
117.0345	17813100.0
117.044899	1281786.0
117.049202	580068.8125
161.024307	66850088.0
161.041107	2959459.0
161.048004	2156851.0
162.027802	430193.59375
173.496094	552678.5
178.804596	90399.84375
305.392303	103027.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117576
PEPMASS=335.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dicoumarol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117576
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117576
SCANS=2103
56.5168	59747.851562
79.221703	65701.820312
82.166901	67328.023438
88.775597	68216.882812
90.565498	72380.578125
90.896004	64539.179688
97.541397	59757.898438
112.762497	61170.691406
117.0345	14121460.0
117.044899	1011774.0
117.049202	520289.1875
118.038696	72222.226562
161.024307	54716820.0
161.041107	2518718.0
161.048096	1740150.0
162.027893	412604.90625
173.519394	394970.6875
295.759003	70817.03125
301.630005	62826.179688
329.084412	71870.867188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117578
PEPMASS=335.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dicoumarol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117578
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117578
SCANS=2104
50.5116	46843.019531
50.722599	45832.019531
51.2519	50048.101562
58.4165	45561.160156
86.929298	54972.339844
99.7295	43870.078125
100.841301	52751.109375
117.034401	12012540.0
117.044899	905274.3125
117.049202	412121.40625
118.038002	84505.59375
138.654495	46789.640625
161.024307	44198420.0
161.041107	2117785.0
161.048004	1353878.0
162.027802	289695.0
253.874496	51461.699219
258.340393	52879.96875
330.659485	50353.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117580
PEPMASS=335.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dicoumarol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117580
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117580
SCANS=2105
98.406403	22750.070312
103.190598	23210.560547
103.561302	24125.179688
103.722603	24598.160156
117.0345	614138.875
117.044701	55738.148438
120.624603	24948.039062
161.0242	60999040.0
161.041107	3122735.0
161.047501	2015139.0
162.027695	339482.6875
202.101807	362.029999
214.905807	38959.851562
343.450104	35969.128906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117583
PEPMASS=335.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dicoumarol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117583
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117583
SCANS=2106
92.077103	38660.480469
107.190002	51751.050781
108.362099	43540.460938
117.0345	377635.8125
122.517403	58865.910156
131.194504	74618.546875
143.877396	62890.871094
161.0242	54195840.0
161.041	3192218.0
161.047607	1829190.0
162.027496	406229.09375
170.998901	67809.679688
171.863297	69828.398438
185.734207	84873.289062
202.101898	393.769989
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117585
PEPMASS=335.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dicoumarol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117585
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117585
SCANS=2107
117.0345	279801.8125
121.733299	41808.980469
126.784203	42389.460938
147.941803	52819.460938
152.845596	43661.421875
161.0242	36141040.0
161.041	1847923.0
161.047607	1133328.0
162.027496	191367.203125
173.522003	111163.796875
195.052597	48815.710938
202.1017	383.579987
341.165009	52799.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117587
PEPMASS=335.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dicoumarol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117587
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117587
SCANS=2108
97.173103	19023.169922
113.066803	23586.699219
117.0345	159262.09375
117.043404	44258.671875
122.279602	20010.160156
129.209305	21302.830078
158.684402	31814.880859
161.0242	18279860.0
161.041107	919915.8125
161.047607	571016.5
162.027603	111660.898438
173.495895	69329.21875
223.476196	30454.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117589
PEPMASS=335.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dicoumarol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117589
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117589
SCANS=2109
60.0993	341258.40625
117.0345	245545200.0
117.383797	498448.09375
118.037804	1975200.0
160.015793	430227.09375
160.464493	1220943.0
161.024399	876766528.0
161.587799	792162.6875
162.014008	745028.0
162.027802	8599351.0
175.861298	513167.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117591
PEPMASS=335.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dicoumarol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117591
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117591
SCANS=2110
59.122501	838083.375
92.485397	852903.1875
112.372597	942615.875
117.034401	286455712.0
118.037598	3012228.0
160.463593	2023570.0
161.024399	1062300992.0
161.588699	1377433.0
162.028	10672500.0
189.330505	869863.1875
201.290207	1472349.0
202.871796	1354925.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117593
PEPMASS=335.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dicoumarol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117593
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117593
SCANS=2111
68.192398	1089540.0
68.944702	962412.375
71.086998	1015121.0
89.493698	1143542.0
102.575798	1042344.0
117.0345	326870400.0
118.037598	1272463.0
161.024399	1160178944.0
162.027802	7869397.0
173.485794	2456976.0
198.480606	948743.6875
238.634796	1043296.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117596
PEPMASS=335.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dicoumarol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117596
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117596
SCANS=2112
117.0345	174038096.0
118.037498	1274696.0
161.024399	779475904.0
162.027802	8475628.0
201.290695	1159369.0
202.872498	1479244.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117598
PEPMASS=335.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dicoumarol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117598
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117598
SCANS=2113
116.687302	67242.742188
117.034401	46548528.0
117.383102	81532.476562
118.037697	903242.6875
160.016403	64078.160156
160.464905	240560.296875
161.024307	163778896.0
161.586899	234665.796875
162.027496	3413873.0
223.020294	52606.550781
236.809799	46834.230469
335.054596	101498.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117600
PEPMASS=350.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meloxicam - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117600
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117600
SCANS=2114
57.975601	732830.625
57.978401	388363.6875
60.3405	334957.6875
86.007202	774639.625
91.056	453905.8125
97.994202	962914.625
106.996101	1433910.0
109.012299	741268.8125
112.010201	569821.8125
113.017799	59524888.0
113.027603	4700449.0
113.031998	1893154.0
116.051003	424608.5
118.066902	463815.5
119.050102	23036800.0
119.060699	1725007.0
119.147697	387907.1875
120.9991	1488171.0
122.991302	412791.40625
127.115601	379192.3125
128.050293	1580821.0
131.037598	20610160.0
131.049805	1330102.0
132.277405	383999.40625
134.006805	1566884.0
134.990906	541666.125
136.022598	2522960.0
138.491302	375604.5
144.045395	11593370.0
145.029297	2878836.0
145.042297	451810.3125
146.061005	108105104.0
146.075607	6132632.0
146.081207	3550458.0
147.065201	511984.3125
148.023499	772429.625
148.994003	11935050.0
149.008606	682682.375
150.985794	1280522.0
150.998199	363261.40625
160.041306	810941.8125
162.002396	371867.1875
163.010406	631607.3125
164.017502	5015889.0
168.023605	657440.8125
168.583099	362094.5
176.988998	1280348.0
182.039307	1604914.0
182.056198	347356.6875
192.012405	10527400.0
208.089401	571656.3125
210.023193	24556400.0
210.046799	933254.8125
213.790802	414850.40625
217.045197	437315.40625
252.078293	4477960.0
271.044098	929884.8125
276.325409	367542.09375
286.06601	53124472.0
350.027802	6241232.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117602
PEPMASS=350.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meloxicam - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117602
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117602
SCANS=2115
57.9757	847515.8125
76.883598	493797.0
77.445999	399636.3125
86.007103	1084016.0
88.563301	373227.09375
89.346703	420495.6875
91.055099	697155.8125
95.8545	457082.8125
97.109398	368016.1875
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106.996101	1329486.0
109.012703	610767.8125
112.010002	551759.6875
113.017799	58894608.0
113.027496	4649395.0
113.031998	2110260.0
116.050797	702412.875
119.050003	21153370.0
119.060799	1676958.0
120.999199	1746732.0
121.008301	560001.8125
127.033997	559018.5
128.050293	1527426.0
131.037598	19780450.0
131.049606	890948.0
131.729996	449537.5
134.006897	1463221.0
136.022507	2296926.0
138.014008	660643.875
144.045395	9424523.0
145.029404	3014563.0
145.041794	967874.6875
146.061005	114279296.0
146.0755	6275421.0
146.0811	4234039.0
147.065308	669549.1875
148.022903	932361.125
148.994003	11233030.0
149.008301	749900.625
150.985596	1497516.0
160.041	993829.0
162.002106	497955.8125
163.010406	518466.8125
164.017395	3463544.0
168.024094	597483.375
172.039307	421954.09375
173.518402	1744068.0
176.988998	1509550.0
182.039093	2345703.0
192.012497	9352874.0
208.089005	782228.375
210.023193	26681540.0
210.046997	938922.375
214.062607	500931.40625
217.045105	837089.1875
252.078003	4175393.0
271.04361	834007.8125
286.065887	56142460.0
287.070099	742542.3125
350.027405	6079988.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117605
PEPMASS=350.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meloxicam - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117605
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117605
SCANS=2116
56.888802	480302.59375
57.9757	912698.625
58.655499	452909.0
69.470299	488306.5
76.4888	510975.59375
79.030197	798027.875
86.006897	1029865.0
91.055397	826496.6875
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106.996101	1353310.0
109.011803	727383.375
112.0103	637241.8125
113.017799	63392900.0
113.027603	4931285.0
113.031998	2248240.0
116.0513	543851.3125
119.050102	23244880.0
119.065697	878780.875
120.999001	1732345.0
128.050507	1955518.0
129.945206	467185.0
131.037598	20640990.0
131.0495	1119566.0
134.006607	1691770.0
134.992004	436368.5
136.0224	2091563.0
144.045395	11509300.0
145.029602	3897311.0
146.061005	117338096.0
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148.022293	808762.3125
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150.985901	1366498.0
150.998306	452721.40625
160.040802	968714.8125
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162.002106	728276.8125
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271.042603	621207.8125
286.066101	52347200.0
287.069885	814887.625
350.027802	6810008.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117607
PEPMASS=350.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meloxicam - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117607
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117607
SCANS=2117
51.008099	455031.5
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67.062202	488500.5
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112.010498	691484.625
113.0177	54638768.0
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113.0317	1738236.0
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119.050003	19214520.0
120.998703	1537210.0
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128.050598	1786294.0
130.528198	469037.90625
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131.049301	1118375.0
134.007294	1154984.0
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136.0224	2798402.0
144.045303	9309348.0
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148.023697	862146.3125
148.994003	10361070.0
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160.040695	862045.375
163.009995	685753.875
164.017395	3946285.0
168.023697	740728.875
173.494995	810298.0
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182.040298	963248.3125
192.012299	9493144.0
198.035202	610931.6875
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210.022995	22799260.0
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286.065796	54549192.0
286.103485	1870710.0
287.069397	1000022.0
292.034088	501695.3125
350.02771	6611278.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117609
PEPMASS=350.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meloxicam - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117609
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117609
SCANS=2118
53.269798	325201.1875
57.9757	485602.90625
71.771301	398329.40625
79.030098	651415.375
86.007301	693997.8125
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102.034897	513659.90625
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118.066399	509853.0
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120.999199	1264544.0
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128.0504	1368402.0
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131.0495	812719.1875
131.055405	640492.875
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145.029495	2683312.0
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146.081299	2984862.0
147.064896	813548.375
148.023407	857257.875
148.994003	9229123.0
150.986404	1019339.0
160.039795	615642.125
163.009506	538114.125
164.017502	3738036.0
168.025101	680421.0
173.495697	874984.625
176.9897	1034013.0
182.0392	1618979.0
192.012497	9209254.0
208.087296	447695.59375
210.023193	22178010.0
252.077698	3349647.0
271.043091	569800.625
286.066101	44434832.0
287.06839	586252.3125
339.431305	421191.09375
341.010315	410876.5
350.02771	5523875.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117611
PEPMASS=350.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meloxicam - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117611
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117611
SCANS=2119
94.811798	142106.5
103.139999	139907.703125
105.738403	147674.90625
113.011803	180366.59375
113.019501	844879.8125
119.050797	477381.59375
125.007202	210731.90625
125.428497	173324.5
131.039398	590755.0
144.046295	412902.8125
146.061005	19212180.0
146.075394	1014675.0
148.994003	902002.3125
158.280502	210588.0
160.041306	414765.40625
164.017593	1398715.0
168.023697	3938729.0
173.495193	350822.1875
176.989197	366387.1875
182.0392	1488816.0
192.012497	8854340.0
198.034302	1338326.0
202.102005	458.730011
210.023102	54047200.0
210.047104	2052893.0
210.057999	1715127.0
211.027695	493110.90625
214.063599	270206.09375
252.077301	1144706.0
286.065796	303959488.0
286.121613	7891654.0
287.06839	4502150.0
289.328094	241640.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117613
PEPMASS=350.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meloxicam - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117613
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117613
SCANS=2120
109.012802	252144.296875
113.019402	1552642.0
119.0504	655449.5
131.038895	694267.3125
144.045303	669268.1875
146.061005	22185490.0
146.075394	1268223.0
148.022995	426085.1875
148.994095	924791.3125
150.983597	401281.40625
160.041306	618034.375
164.017502	1815398.0
168.023605	4452803.0
171.269501	317356.40625
173.496094	978961.125
176.990005	462761.09375
182.039001	2220556.0
191.670105	328166.1875
192.012405	11276140.0
198.034195	2661248.0
202.101593	424.399994
210.022995	71490120.0
210.047195	2869621.0
210.057602	2100831.0
211.026306	800032.875
252.076996	1017499.0
286.065704	388674400.0
286.121613	10323850.0
287.068512	6024640.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117615
PEPMASS=350.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meloxicam - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117615
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117615
SCANS=2121
93.746101	238180.40625
96.817497	228342.59375
101.541496	274343.0
113.019096	908284.875
126.1474	332662.1875
131.039093	888278.375
135.399597	399113.40625
144.0457	682120.875
146.061005	22659430.0
146.075607	1370301.0
147.064896	428730.09375
148.9944	973299.3125
152.481003	410858.5
160.041	489287.3125
164.017502	1899437.0
168.023697	4587466.0
173.496902	1571384.0
176.989502	570694.3125
182.039307	2431886.0
192.012405	11143860.0
198.034195	1730728.0
202.102295	380.380005
210.023102	70658176.0
210.046906	3003464.0
210.057907	2049117.0
217.044693	454288.8125
252.079498	915648.625
286.065796	397871904.0
287.068695	6213570.0
308.144409	490953.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117617
PEPMASS=350.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meloxicam - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117617
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117617
SCANS=2122
91.819397	214870.203125
96.762299	218715.59375
102.165001	205239.703125
113.0196	1010667.0
119.050499	669204.3125
128.050201	314514.1875
131.038696	777366.8125
132.757202	304018.1875
144.045898	617709.125
146.061005	19839270.0
146.075607	1065007.0
148.994797	957932.8125
151.994995	314113.3125
160.040894	526334.625
161.443802	371245.8125
161.458893	412695.5
164.017395	1678393.0
168.023499	3839412.0
170.213104	357588.8125
173.497299	1400880.0
176.989105	685721.5
182.039398	1549789.0
188.548599	395464.90625
192.012405	9910399.0
198.034607	1399569.0
202.101807	494.559998
210.023102	59817040.0
210.046997	2402781.0
210.0578	1902721.0
211.027298	737992.3125
222.984406	424711.90625
252.078796	917900.375
286.065796	336489984.0
286.12149	9089403.0
287.069	3798899.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117619
PEPMASS=350.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meloxicam - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117619
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117619
SCANS=2123
102.617996	250268.90625
113.0196	1145499.0
119.0504	321267.6875
125.1334	298429.1875
131.039597	410483.0
144.045303	549144.875
146.061005	15425220.0
146.074997	945582.125
148.995102	878274.6875
160.040894	545049.625
164.017502	1372479.0
168.023499	2880164.0
182.039398	1006707.0
192.012299	7643251.0
193.016006	450254.6875
198.034103	1272327.0
202.101303	490.170013
210.022995	47140060.0
210.047302	2109629.0
210.057999	1253303.0
211.026398	634191.8125
252.077393	548519.875
279.889709	472599.0
286.065704	270236288.0
286.103912	8681945.0
286.121307	7584613.0
287.068207	4061964.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117621
PEPMASS=350.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meloxicam - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117621
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117621
SCANS=2124
52.0191	33551.261719
54.571098	35153.53125
56.980499	56857.0
57.975601	862958.875
63.962299	62100.519531
65.014397	132122.90625
65.039497	47626.960938
65.998497	104088.203125
68.014099	68085.75
70.995796	59308.710938
71.991203	466873.3125
72.009003	168030.203125
75.023804	93620.273438
77.039902	63358.140625
78.022499	45185.019531
79.029999	554358.0
81.0457	48920.25
83.991203	91963.09375
84.009399	73309.84375
86.006798	1165632.0
89.027	100494.101562
91.055199	1193846.0
92.025398	241591.5
92.050697	45448.460938
93.034401	140521.296875
93.045601	126012.398438
96.020699	37737.671875
97.994202	1080856.0
101.039398	178622.203125
102.034798	269287.1875
106.996002	1368094.0
108.003799	138954.09375
109.011703	638529.625
110.035896	129887.796875
111.002296	247215.203125
112.010002	643945.375
112.686203	88271.976562
113.017799	64512952.0
113.350601	109887.5
114.021202	220603.296875
116.050499	566889.3125
117.034401	71442.976562
118.0411	129275.296875
118.0662	500235.59375
119.050102	22055770.0
120.021599	126688.703125
120.053902	191472.0
120.999001	1449259.0
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122.9907	242228.5
125.006302	272626.3125
125.016899	71507.90625
126.013199	61639.089844
127.0336	406925.90625
128.050598	1690065.0
131.037704	18259400.0
132.042603	150173.703125
134.006897	1389985.0
134.990799	425722.5
135.998093	81596.796875
136.022598	1967609.0
137.006393	127871.5
138.013	346134.59375
140.028793	259177.09375
141.012207	73230.71875
144.045395	8759456.0
145.029404	2558254.0
145.040802	216904.90625
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146.061005	88737208.0
146.550095	161108.203125
147.014496	93354.421875
147.032394	65809.773438
147.0439	131601.40625
147.064301	880814.875
148.022293	760331.125
148.993896	9313421.0
149.997498	82889.257812
150.985901	1019831.0
153.001099	101794.296875
159.033005	87021.773438
160.040298	826106.3125
162.001999	335486.40625
162.056107	81390.570312
163.009705	529126.875
164.017502	3171025.0
166.007904	63137.710938
168.023697	495180.3125
168.996399	103276.5
171.055496	59150.738281
172.040207	275112.59375
176.9888	1325927.0
182.039093	1478668.0
186.043503	86945.46875
186.067902	72735.09375
187.052307	72876.710938
191.004593	47739.691406
192.012299	7773373.0
193.016006	90095.75
196.089096	70595.023438
198.033997	182246.796875
199.038696	98483.40625
201.067093	145349.90625
208.088104	521878.0
210.022995	18040580.0
211.026199	147633.40625
214.062607	177513.90625
215.054398	75427.132812
217.044098	433627.6875
225.054703	128400.796875
240.077606	122908.296875
243.047302	117479.703125
252.077698	3349164.0
253.082504	85760.671875
256.018188	70632.03125
258.070496	51250.320312
271.041901	761145.375
284.733185	82049.6875
286.065491	40526072.0
287.068207	761462.625
287.40271	72445.25
350.027405	2244470.0
351.02951	46831.621094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117625
PEPMASS=350.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meloxicam - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117625
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117625
SCANS=2125
57.9757	1804047.0
69.0084	882674.625
71.991302	1831894.0
73.373497	880293.625
79.029999	1254867.0
86.006798	3245122.0
91.055199	2249122.0
93.673302	1152249.0
97.994102	3469556.0
106.996201	4254783.0
109.011803	2297836.0
112.009903	1952093.0
113.017899	210209696.0
113.229897	893951.3125
116.050797	1948375.0
118.066002	1484235.0
119.050201	67230520.0
120.999298	4369170.0
122.990799	1273212.0
124.921402	1051402.0
127.034401	1431425.0
128.050705	4267768.0
131.037704	59553232.0
134.006897	4477636.0
134.990402	1099021.0
136.022507	5702950.0
144.045502	31893420.0
145.029297	9858070.0
146.061005	334637792.0
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148.022507	1613419.0
148.994003	30907300.0
150.986206	4278549.0
160.040497	2976912.0
162.003296	1595007.0
163.009506	1304757.0
164.0177	11341000.0
168.024094	2146580.0
176.988907	5271832.0
182.023193	913524.625
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192.012405	36635200.0
198.034805	1609947.0
201.290695	1213265.0
202.870605	1413062.0
208.087799	2649469.0
210.022995	88321216.0
214.062805	1662915.0
217.044205	2510768.0
225.053299	1364550.0
252.077606	20887740.0
271.042114	3807498.0
286.065613	236490400.0
287.067291	3042727.0
350.027496	34129848.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117627
PEPMASS=350.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meloxicam - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117627
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117627
SCANS=2126
54.596199	1484093.0
57.9758	1348414.0
73.883499	1310496.0
77.417503	1301307.0
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87.617897	1210662.0
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91.055099	3169124.0
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113.017899	157576800.0
119.050102	56560860.0
120.999397	5030674.0
128.050598	4189253.0
131.037704	44672180.0
134.006897	5190567.0
136.0224	4586352.0
144.045395	25409890.0
145.029404	8648996.0
146.061005	256876304.0
147.064499	2238888.0
148.022293	2413756.0
148.994003	25264120.0
150.986298	3432895.0
160.040405	2681282.0
164.017593	8497701.0
168.023102	1479313.0
176.988907	4765917.0
182.039398	4810179.0
192.012299	25291870.0
201.292404	1614214.0
202.870499	1669374.0
208.087906	2011821.0
210.023102	65711320.0
252.077393	14267360.0
271.041595	4173943.0
286.065613	192366096.0
287.068512	4284330.0
350.02771	21978640.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117630
PEPMASS=350.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meloxicam - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117630
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117630
SCANS=2127
57.9757	1054473.0
62.885399	1047070.0
71.259903	1014619.0
72.112198	1049036.0
74.400002	1178077.0
80.868698	1028794.0
86.006897	1785040.0
91.054802	1321548.0
97.994102	1490205.0
106.996201	2242825.0
109.0121	1448263.0
112.0103	1290825.0
113.017899	102978096.0
119.050201	38166280.0
120.999603	2274389.0
128.050095	2740007.0
131.037796	28921090.0
134.006897	2526216.0
136.022705	3537324.0
144.045395	17323260.0
145.029495	4087814.0
146.061096	166077104.0
147.064804	1712296.0
148.994095	17883780.0
150.985596	1546696.0
160.040497	1235251.0
163.009995	1502976.0
164.0177	5230688.0
176.988693	2745755.0
182.039398	3886623.0
192.012405	17140230.0
195.855499	1134298.0
201.070404	1606741.0
201.290604	2950875.0
202.871704	2570303.0
208.088104	1603789.0
210.023102	42846112.0
252.078094	9980436.0
271.042908	2236480.0
286.065491	133894304.0
287.069214	2699627.0
307.629486	1203692.0
350.027405	18506330.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117633
PEPMASS=350.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meloxicam - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117633
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117633
SCANS=2128
58.9683	644697.875
97.994102	905805.5
106.996101	730346.625
113.017899	31352730.0
114.022003	640934.5
118.822998	601343.875
119.050102	10953880.0
120.998802	1008270.0
121.888901	597887.0
131.037704	9851250.0
134.006897	1379361.0
136.022995	1180443.0
144.045395	4692557.0
145.029495	1265873.0
146.061005	46566660.0
147.063995	1598942.0
148.993896	5055745.0
164.017502	1907923.0
173.504105	1383945.0
174.104507	609443.125
176.988693	748811.125
192.012497	4556396.0
201.291306	869817.875
210.023102	10657040.0
252.077301	3068262.0
264.509613	690591.625
271.042908	1009764.0
286.065491	27985800.0
287.068207	1150418.0
350.02771	3196186.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117636
PEPMASS=350.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meloxicam - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117636
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117636
SCANS=2129
92.365997	11357.169922
92.371597	13737.860352
108.296402	6673.049805
113.009804	28179.689453
113.019402	218523.296875
116.050797	13885.299805
116.207603	7934.799805
119.050003	348041.8125
122.486198	8809.360352
128.0504	61487.601562
129.888107	9742.150391
129.898697	47944.960938
131.039001	162599.296875
131.047806	12891.549805
134.005798	15473.040039
134.037506	11832.519531
136.022507	39126.609375
144.045303	451998.6875
145.029694	17987.900391
145.576599	30243.410156
146.061005	9010344.0
146.548096	22203.109375
147.064499	63036.96875
148.022202	73632.398438
148.994003	334718.3125
150.988007	16980.029297
153.001404	28624.310547
160.040298	233109.203125
163.009201	29822.849609
164.017502	462155.0
166.010193	31573.589844
168.023697	835133.375
168.996506	63647.929688
176.988693	197963.796875
182.0392	371678.90625
187.052902	20973.099609
192.012497	2584496.0
193.0159	28310.080078
198.014893	15456.849609
198.034393	480716.3125
202.869995	19775.199219
209.188293	40170.371094
210.022995	15285610.0
210.864105	37773.628906
211.026093	217371.296875
214.065308	49525.410156
217.044403	102493.203125
252.078003	1032250.0
271.03949	24542.919922
284.050507	76252.148438
284.738586	265762.09375
285.056305	32596.720703
286.065796	97042712.0
287.068207	2079237.0
287.402405	261829.796875
332.014313	32500.310547
348.230194	31390.109375
350.028809	14256270.0
351.031586	2131996.0
351.836609	32981.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117638
PEPMASS=350.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meloxicam - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117638
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117638
SCANS=2130
92.3657	21250.369141
92.371498	50883.75
109.011299	21742.160156
113.009804	39276.140625
113.019302	561056.8125
118.067802	23987.390625
119.050003	882446.875
124.4907	29613.669922
128.0504	180942.203125
129.869202	39083.21875
129.879196	72704.429688
131.038803	428561.6875
131.047806	31844.460938
134.006104	40498.011719
136.022598	110700.703125
144.045395	1139488.0
145.029297	27894.050781
145.576904	32366.740234
146.061005	23254580.0
147.065399	56543.011719
148.0224	198403.5
148.993896	883376.6875
150.987595	41577.800781
153.001205	87322.320312
160.040298	608494.5
162.002106	31830.179688
164.017502	1209575.0
166.009293	68565.953125
168.023697	1992103.0
168.996399	169636.5
176.974899	36624.128906
176.9888	526916.6875
182.0392	910155.125
187.052902	41333.550781
192.012405	6911592.0
193.015701	54002.449219
198.015198	48789.128906
198.034302	1308215.0
209.190399	58190.808594
210.022995	40473620.0
210.8638	61137.890625
211.025696	260337.0
214.065994	125407.898438
217.044403	246231.703125
252.078003	2534726.0
271.041107	66445.09375
284.050995	189117.5
284.740997	371931.90625
286.065704	251002896.0
287.068207	2444046.0
287.399597	353405.40625
332.016205	89378.59375
350.0289	38096360.0
351.031494	2739576.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117640
PEPMASS=350.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meloxicam - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117640
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117640
SCANS=2131
109.868202	975258.375
113.018997	3007996.0
119.0504	1312472.0
131.039307	1255440.0
144.045105	1445775.0
146.060898	46959080.0
148.994293	2237835.0
161.475006	1343743.0
164.017502	3731447.0
168.023605	12308050.0
176.988998	1361876.0
182.039505	4169064.0
192.012497	22589010.0
198.034302	7479474.0
201.0728	1250993.0
201.287994	4104636.0
202.873795	4461200.0
210.023193	187858304.0
284.738708	2253074.0
286.06601	1075293952.0
287.068695	16152540.0
287.404907	2493553.0
346.50061	1206724.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117642
PEPMASS=350.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meloxicam - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc(s1)NC(=O)C2=C(c3ccccc3S(=O)(=O)N2C)O
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117642
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117642
SCANS=2132
94.770302	678195.625
144.572098	1060709.0
145.206299	865407.875
146.061005	6915971.0
147.030304	998737.875
157.484604	926186.375
168.022995	1698287.0
173.365707	1004327.0
192.012299	2423128.0
201.071198	1322813.0
201.288193	1689019.0
202.874405	1543879.0
210.002106	1367557.0
210.023193	26724780.0
211.024796	1530432.0
243.373596	1397338.0
286.06601	162039296.0
287.069305	5711631.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117645
PEPMASS=375.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Riboflavin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117645
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117645
SCANS=2133
57.949902	9564.94043
59.013599	31305.279297
59.016998	14198.0
62.216999	8581.620117
71.013901	13157.490234
72.963303	8064.359863
128.986404	9119.030273
144.081696	54836.539062
145.077301	21698.140625
146.224106	11141.530273
168.069397	8660.320312
169.077393	36922.589844
184.087997	100240.601562
185.073105	18918.75
197.059494	63399.359375
198.067307	91892.46875
212.082901	590245.875
212.107498	23186.330078
220.271698	9126.980469
224.082596	8607.80957
240.065598	109051.796875
241.073105	250687.5
242.077393	8963.30957
246.916199	8422.839844
255.088806	2189765.0
255.136505	54020.96875
256.092407	40532.199219
257.105194	19005.759766
331.126007	38214.570312
375.127289	98397.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117647
PEPMASS=375.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Riboflavin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117647
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117647
SCANS=2134
59.013599	33787.898438
59.016998	16896.570312
61.819698	9012.839844
62.9412	7462.240234
66.034798	8016.109863
71.014099	12340.790039
101.024803	8541.280273
101.961502	8096.660156
133.7677	7850.100098
144.081894	58677.929688
145.077499	24412.099609
146.235901	14967.959961
157.077896	16638.320312
163.135193	8280.179688
169.077103	31866.869141
184.087997	85533.546875
185.072998	18194.210938
197.059204	53937.25
198.067093	87461.59375
212.082993	625659.1875
213.087097	9110.910156
221.216507	10415.94043
228.076996	9555.610352
240.065399	102661.601562
241.073303	278434.90625
243.932907	8684.790039
255.088898	2362786.0
255.136505	60321.539062
256.092499	47634.839844
257.105499	20507.589844
331.126404	47967.421875
375.126892	86373.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117649
PEPMASS=375.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Riboflavin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117649
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117649
SCANS=2135
50.618099	8139.97998
59.013699	29833.050781
65.911301	7323.259766
66.034798	9250.610352
72.730202	9263.400391
81.760002	8191.939941
141.865997	10062.299805
144.081894	55604.609375
145.077194	24325.939453
146.237198	12454.480469
157.077606	17223.240234
161.466095	8740.530273
162.228897	8718.490234
169.077606	25988.960938
184.088104	82853.507812
185.0728	12611.570312
197.059204	52047.789062
198.067093	75733.390625
212.082993	489093.40625
219.744202	7927.899902
225.516693	8094.629883
228.078506	10335.339844
240.065399	93290.953125
241.073303	229818.203125
255.088898	1981280.0
255.136505	50290.328125
256.093414	35582.589844
257.105804	15818.849609
331.126312	63802.390625
375.125885	96897.03125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117651
PEPMASS=375.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Riboflavin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117651
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117651
SCANS=2136
50.172901	8178.990234
53.396	7664.620117
59.013699	22401.359375
59.016701	9508.990234
60.5513	10327.299805
73.514503	7386.830078
144.081207	32280.289062
145.077499	13408.259766
146.238998	12123.610352
157.077301	14551.879883
169.077805	21024.830078
173.515396	17353.730469
184.087997	56280.441406
185.073395	19741.039062
197.059097	46589.648438
198.067093	57083.078125
212.082901	421495.3125
226.292801	8299.849609
240.065201	70142.90625
241.073105	196456.0
255.088806	1640640.0
256.093109	29423.019531
257.103699	17046.380859
331.126404	44004.28125
375.125214	73752.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117653
PEPMASS=375.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Riboflavin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117653
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117653
SCANS=2137
59.013802	12589.740234
72.6847	7599.930176
85.519501	7437.759766
112.986	8907.099609
144.082001	23220.449219
145.078094	15977.25
169.078094	15110.969727
184.088303	32476.460938
185.072906	10736.290039
197.059006	24083.460938
198.066895	31522.109375
212.082993	216877.0
223.680695	7933.009766
240.065506	30890.089844
241.073196	89307.0625
255.088898	876730.0
256.093201	12087.05957
312.833191	9346.070312
331.125793	25331.650391
375.127808	44840.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117655
PEPMASS=375.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Riboflavin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117655
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117655
SCANS=2138
148.990204	7206.319824
184.598404	7486.919922
199.147797	7551.950195
202.102493	500.440002
255.089005	848504.8125
255.121506	27037.480469
256.093414	13432.639648
284.877197	7823.189941
287.251587	9005.459961
306.922211	17530.839844
328.943512	11145.150391
329.011902	55784.871094
331.126099	56683.53125
375.116394	29466.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117657
PEPMASS=375.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Riboflavin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117657
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117657
SCANS=2139
98.839401	2008.589966
102.957298	3592.580078
114.719704	2312.370117
115.069099	2174.050049
115.277397	2434.810059
127.228302	2416.669922
143.236893	3328.919922
144.062302	2492.070068
202.101501	433.179993
238.931702	17524.789062
255.088898	95917.992188
257.964691	3791.52002
306.918701	27249.0
328.945404	7892.740234
329.011108	28105.5
329.108887	3721.909912
331.028595	5653.200195
331.126587	83167.101562
375.116211	56205.800781
376.12381	4349.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117659
PEPMASS=375.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Riboflavin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117659
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117659
SCANS=2140
59.013599	115906.296875
65.720802	6980.430176
65.896301	7943.140137
84.338097	7671.470215
89.024101	23387.580078
101.024002	22160.880859
130.065903	11457.950195
144.081696	89290.367188
145.076904	53457.558594
157.077805	17739.359375
167.615799	8964.700195
169.062805	16480.900391
169.076996	49871.03125
170.070404	9290.280273
175.087097	9214.230469
183.078293	10550.25
184.087997	171098.40625
185.071899	46091.191406
197.059402	107419.5
198.067307	183863.796875
199.0728	10139.879883
210.577393	10432.219727
212.082901	1336283.0
213.0858	51802.699219
214.679199	10617.429688
224.082397	27764.539062
228.078995	17290.439453
240.065094	256929.40625
241.072906	649420.375
242.076706	31183.759766
255.088806	6369746.0
256.09201	340202.6875
257.104401	54872.761719
267.089691	16532.390625
375.131592	364672.8125
376.135315	34676.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117661
PEPMASS=375.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Riboflavin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117661
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117661
SCANS=2141
51.748199	10752.330078
59.013699	119975.703125
70.594101	7784.330078
89.024399	20267.380859
101.024101	29380.460938
110.086899	7281.97998
117.372299	7848.990234
120.9776	7959.129883
121.153503	8509.379883
130.065704	14053.419922
141.314194	9582.070312
144.081696	91096.570312
145.076797	44484.71875
157.077698	15280.75
169.063293	11792.830078
169.077103	58012.371094
170.072205	10921.139648
173.503098	9934.419922
184.087906	190307.09375
185.071701	43170.371094
188.747192	9148.610352
196.073807	13001.790039
197.059692	143634.09375
198.067093	195890.90625
201.290298	18926.699219
202.872101	17788.099609
212.082901	1458756.0
213.0858	69420.84375
224.082504	35023.679688
228.079697	13090.049805
240.065201	263224.59375
241.0728	648795.3125
242.076202	36615.109375
253.968597	13196.0
255.088593	6459586.0
256.092102	358562.40625
256.214905	12927.660156
257.104309	56612.160156
267.088104	16451.099609
375.131409	320160.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117663
PEPMASS=375.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Riboflavin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117663
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117663
SCANS=2142
59.013699	108149.296875
71.013496	14285.599609
74.735497	7161.950195
87.342102	7953.040039
89.0243	24832.189453
98.825401	8803.799805
101.024399	24434.759766
119.034698	11179.259766
130.065094	19047.599609
133.3461	9060.799805
144.081696	88604.25
145.076904	43332.039062
147.519196	9820.240234
157.076904	22517.919922
168.069107	10393.349609
169.063599	12658.219727
169.077301	58915.5
184.087799	185730.40625
185.071899	38115.800781
197.059601	114356.101562
198.067307	186453.0
199.071899	11979.570312
212.082901	1386528.0
213.0858	50647.640625
224.082596	28408.400391
240.065094	251764.796875
241.072906	677592.3125
242.076096	40002.730469
253.966202	9883.0
254.094894	10256.049805
254.585907	9261.519531
255.088806	6414067.0
256.091797	369314.09375
257.104309	55225.359375
267.087585	18189.449219
318.643097	9177.30957
375.131714	313284.0
376.136597	19971.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117665
PEPMASS=375.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Riboflavin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117665
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117665
SCANS=2143
52.461102	7321.080078
59.013599	87549.640625
63.559399	8853.450195
66.709602	9005.959961
77.5811	8158.870117
82.886002	9399.589844
89.0242	25869.189453
101.023903	17091.119141
112.453102	7917.759766
119.034599	11009.459961
130.066406	12891.259766
144.081696	63932.761719
145.077301	49102.488281
157.076996	26798.210938
169.077194	45380.300781
170.0728	10187.959961
175.087708	8275.870117
184.087799	152623.203125
185.071899	36180.710938
185.090103	12475.860352
197.059296	101382.203125
198.067307	155519.0
201.286407	9368.209961
202.876907	9296.280273
212.082901	1184239.0
213.085602	51258.359375
224.082596	15532.709961
240.065201	204237.90625
241.072906	599808.875
242.076202	40929.761719
255.088699	5251021.0
256.092102	277584.40625
257.104095	45933.429688
267.0896	13957.129883
375.131409	269405.6875
376.134399	22015.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117667
PEPMASS=375.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Riboflavin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117667
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117667
SCANS=2144
54.706402	8078.609863
59.013699	68316.132812
89.024399	16638.140625
101.0243	12612.19043
144.081696	52329.238281
145.077194	30855.029297
157.078201	13704.980469
169.077103	43345.078125
184.087799	137340.40625
185.072098	22319.830078
197.059601	79866.039062
198.067307	111700.398438
201.287094	10983.139648
202.874893	10244.919922
204.481598	8811.30957
212.082901	911825.125
213.086197	39572.199219
224.082703	14656.320312
240.065094	171333.796875
241.0728	455154.40625
242.077499	16792.119141
255.088593	4213706.0
256.091888	248730.296875
257.104614	44916.789062
267.088196	13500.389648
343.734314	9561.910156
375.131104	220094.203125
376.132812	19520.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117669
PEPMASS=375.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Riboflavin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117669
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117669
SCANS=2145
162.955795	7960.680176
201.071396	12493.530273
201.289001	19077.029297
202.872894	14062.269531
241.073105	24713.210938
253.970703	15131.379883
255.088501	10174910.0
256.091492	504609.3125
256.213593	11435.299805
257.104187	123332.101562
317.031403	10397.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117671
PEPMASS=375.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Riboflavin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117671
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117671
SCANS=2146
126.483902	6592.970215
147.221298	8714.719727
167.6353	7671.709961
201.287796	10665.540039
202.870499	10172.259766
240.064102	15741.44043
241.073395	38132.0
255.088501	12623000.0
256.091492	656582.0
257.104095	155770.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117673
PEPMASS=375.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Riboflavin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117673
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117673
SCANS=2147
100.818901	5281.169922
109.3452	5236.350098
154.229507	7685.660156
198.211594	10177.30957
202.870407	12555.009766
241.072495	32302.449219
253.971802	12493.259766
254.080597	11460.959961
255.088501	12807470.0
256.091492	628435.875
256.21109	16234.830078
257.103912	164381.0
317.029694	12503.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117675
PEPMASS=375.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Riboflavin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117675
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117675
SCANS=2148
136.757904	6129.049805
199.029907	8219.530273
201.291595	17045.740234
202.870499	14478.599609
204.875595	8606.370117
241.072601	14783.459961
253.972504	10421.169922
255.089005	6080908.0
256.091888	310545.5
257.104492	86504.023438
317.033112	11643.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117677
PEPMASS=375.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(?)-Riboflavin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117677
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117677
SCANS=2149
104.564301	4348.689941
151.038498	8230.179688
173.487305	7840.680176
176.800201	7122.450195
201.071594	14258.580078
201.289703	21256.490234
202.872406	21421.759766
241.072693	12172.740234
255.089096	1813591.0
256.09201	102840.0
257.103394	22534.039062
262.549194	8061.490234
266.456909	8369.379883
317.031708	22918.599609
344.284393	8762.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117679
PEPMASS=526.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gliquidone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(c2ccc(cc2C(=O)N(C1=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)OC)C
INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117679
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117679
SCANS=2150
56.935501	241950.59375
63.475899	221500.0
68.374603	242759.703125
96.174301	229534.90625
120.443703	260585.796875
131.527405	232472.40625
169.020004	345780.0
173.495605	1807105.0
182.029694	279712.59375
188.035202	1753475.0
189.043106	32084190.0
189.063797	1277278.0
189.071899	936574.625
190.046097	619083.375
204.067398	291366.40625
218.082397	1326100.0
225.034607	297569.90625
248.663193	249801.59375
293.106903	425303.09375
381.787109	243976.0
386.094788	9739592.0
387.101196	465093.5
390.09729	255130.796875
401.118195	5030038.0
526.201782	2570809.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117681
PEPMASS=526.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gliquidone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(c2ccc(cc2C(=O)N(C1=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)OC)C
INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117681
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117681
SCANS=2151
53.889	171946.796875
63.4953	155548.0
81.698898	195069.796875
96.001404	175752.0
118.067001	219158.90625
123.327202	190768.90625
162.056198	196465.90625
169.020294	180861.40625
169.441299	167985.296875
171.5896	173254.59375
182.029404	309136.3125
188.0354	2409713.0
189.043106	39909560.0
189.063705	1660710.0
189.072693	1266204.0
190.046402	927296.875
196.044998	197242.796875
204.066193	279598.09375
204.622299	170160.40625
217.075699	177494.796875
218.082397	1680992.0
225.035797	292447.40625
291.092712	272533.5
293.107086	455354.8125
294.115509	230736.0
371.072998	352000.8125
386.094604	13524270.0
387.098602	544443.875
401.118195	5337493.0
402.12149	186542.90625
526.126282	257511.40625
526.20282	2839010.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117683
PEPMASS=526.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gliquidone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(c2ccc(cc2C(=O)N(C1=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)OC)C
INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117683
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117683
SCANS=2152
73.473503	216180.40625
162.056396	302206.0
173.493301	901769.625
188.035294	2075651.0
189.043106	35105280.0
189.063599	1380522.0
189.072693	1132113.0
190.046799	871331.875
204.067307	469127.0
217.074997	338482.90625
218.082108	1438820.0
223.419998	251908.09375
253.253296	218393.296875
271.105103	236009.703125
292.098206	303944.90625
293.106293	381518.90625
308.493591	213529.59375
354.071808	357669.1875
366.085693	291402.3125
371.070709	438991.40625
386.094696	10218020.0
387.095398	636682.625
401.118011	4574844.0
526.202087	2439059.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117686
PEPMASS=526.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gliquidone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(c2ccc(cc2C(=O)N(C1=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)OC)C
INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117686
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117686
SCANS=2153
65.652199	221223.296875
67.1763	199556.5
69.513496	215015.90625
78.419502	212616.796875
158.466705	214122.40625
173.519394	2134445.0
182.028503	438806.90625
188.035294	2269829.0
189.043198	33900500.0
189.063705	1448882.0
189.072906	1140407.0
190.047302	510924.8125
194.600098	222431.09375
202.101807	256.859985
218.082108	1396504.0
220.578903	218482.5
227.205795	221694.796875
293.107391	340105.90625
327.519287	230400.296875
354.068787	316990.40625
386.094696	11391920.0
387.098389	444681.09375
401.118286	4665117.0
526.202271	2255064.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117688
PEPMASS=526.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gliquidone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(c2ccc(cc2C(=O)N(C1=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)OC)C
INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117688
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117688
SCANS=2154
50.319801	200863.40625
51.435501	201124.0
85.525398	231370.59375
88.156502	202760.0
118.066299	272195.8125
150.845596	252153.5
154.000595	240527.703125
155.626297	263005.1875
160.890701	192545.296875
162.055496	304984.59375
162.938095	210596.796875
169.020203	227803.796875
173.496704	2540865.0
182.028305	272950.0
188.035294	2000525.0
189.043106	29358050.0
189.0634	1259202.0
189.072693	966576.0
190.047501	539283.375
218.082001	1095707.0
293.108185	334496.6875
354.068298	408086.8125
386.094604	9532597.0
387.098511	381344.09375
401.118011	4273907.0
526.201599	2029870.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117690
PEPMASS=526.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gliquidone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(c2ccc(cc2C(=O)N(C1=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)OC)C
INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117690
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117690
SCANS=2155
140.724304	19701.310547
188.041306	82455.789062
189.044495	115617.0
202.101501	258.869995
204.066895	34770.859375
209.477203	21757.570312
211.443207	23668.949219
292.098511	27949.160156
307.125397	37150.808594
354.066803	38756.710938
359.111206	46312.820312
369.091797	78856.523438
371.076813	39301.078125
386.094788	17005600.0
387.103607	229869.5
401.118103	90584976.0
402.12149	495984.8125
412.098114	3164261.0
412.194305	45015.089844
494.176605	1176738.0
526.203125	5633604.0
527.206421	11235290.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117692
PEPMASS=526.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gliquidone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(c2ccc(cc2C(=O)N(C1=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)OC)C
INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117692
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117692
SCANS=2156
150.013397	160997.796875
158.320999	207079.796875
173.523102	527301.375
175.080795	179920.296875
177.576508	186731.59375
202.101807	397.059998
207.330307	206094.703125
278.32019	253554.0
279.700287	204750.5
386.095001	16652290.0
387.099304	1865447.0
401.118286	168636192.0
402.121307	12653650.0
412.097809	5296039.0
494.176514	2337031.0
495.174805	287011.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117694
PEPMASS=526.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gliquidone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(c2ccc(cc2C(=O)N(C1=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)OC)C
INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117694
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117694
SCANS=2157
149.480301	177182.09375
173.497192	2025382.0
189.044403	225470.90625
229.186203	190877.40625
250.461197	182327.5
255.479294	178895.296875
386.094788	16778860.0
387.100006	1619552.0
401.118195	170010400.0
402.121094	12013750.0
412.098206	5154863.0
413.100708	531168.5
494.176514	2194873.0
495.173492	254459.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117698
PEPMASS=526.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gliquidone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(c2ccc(cc2C(=O)N(C1=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)OC)C
INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117698
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117698
SCANS=2158
158.400208	168336.703125
173.521698	666298.125
173.532303	226858.59375
184.222305	170321.09375
194.495193	160698.09375
201.774506	175535.203125
202.101196	352.769989
220.585495	203968.0
233.832504	194222.59375
362.855896	199535.796875
386.094513	4113615.0
387.099609	300879.0
401.118286	46636840.0
402.120911	3619890.0
412.098511	1342114.0
494.176697	729285.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117700
PEPMASS=526.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gliquidone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(c2ccc(cc2C(=O)N(C1=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)OC)C
INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117700
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117700
SCANS=2159
140.556107	39602.300781
146.2258	45113.949219
150.842804	40269.121094
173.496094	190335.0
174.729996	53368.878906
188.1129	50613.25
202.101196	331.619995
241.083298	51999.320312
249.375793	52636.441406
332.921204	55982.511719
340.260712	55479.871094
386.095093	1868307.0
387.099091	222317.203125
401.118286	19852510.0
402.121094	1436727.0
412.097504	635170.375
440.966187	52915.011719
494.177094	280025.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117703
PEPMASS=526.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gliquidone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(c2ccc(cc2C(=O)N(C1=O)CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)OC)C
INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117703
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117703
SCANS=2160
61.9706	10705.889648
79.981003	25732.810547
118.0662	25998.259766
146.025101	18367.759766
149.374496	7800.830078
160.052704	9973.339844
162.056107	39060.140625
169.020905	22836.720703
170.028	10074.330078
173.484406	10527.089844
174.056305	12334.580078
175.076904	11016.980469
181.412506	7906.930176
182.027893	52521.210938
188.0354	298000.5
189.042999	5690680.0
189.973495	12322.360352
190.046402	180659.90625
196.043198	18448.150391
201.0439	13575.669922
203.059692	13065.679688
204.066605	57137.519531
217.076904	20356.140625
218.082306	250643.5
219.084305	11162.230469
225.0345	30847.599609
247.978897	27484.039062
249.976196	28543.910156
275.024902	8997.75
291.0896	29327.990234
292.098114	67202.476562
293.105896	92572.703125
306.102814	18124.189453
307.108398	27771.199219
354.068115	139304.0
356.060791	12336.75
357.068695	17332.240234
359.108185	10904.599609
369.089996	24495.609375
371.071198	135334.796875
384.011597	12956.080078
386.094696	5617217.0
387.098297	423087.6875
401.117889	2564012.0
402.120911	189882.59375
412.09671	42199.660156
526.201294	686762.1875
527.204102	75988.046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117705
PEPMASS=609.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Rutin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117705
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117705
SCANS=2161
62.568199	220790.40625
84.090103	209585.296875
86.870499	212410.5
87.865196	207878.59375
98.087898	223988.09375
107.013496	822462.625
108.022102	434698.3125
109.029602	493790.59375
121.029503	840214.125
135.008804	249773.59375
151.003601	6276288.0
163.003494	1206417.0
164.011307	459958.59375
170.815002	225019.5
173.494705	879274.3125
178.998703	3389932.0
187.041	333164.90625
190.999207	339255.1875
199.039703	244413.09375
211.040802	362839.5
213.051804	218605.703125
216.043396	307337.8125
226.027893	392235.6875
227.035202	879586.5
229.050598	459782.6875
243.0298	3162703.0
245.045593	583065.625
254.022293	976670.875
255.029999	9864207.0
256.036011	393453.3125
271.025085	17102390.0
272.029297	1052892.0
273.039398	333457.6875
283.025909	436210.8125
299.020508	404311.59375
300.027802	30456400.0
300.088409	774914.0
301.035309	10389310.0
609.143616	1055768.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117707
PEPMASS=609.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Rutin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117707
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117707
SCANS=2162
52.822701	186744.5
65.003197	213564.59375
75.558403	199032.0
80.006203	174170.0
83.014198	266977.09375
107.013496	840431.875
108.022102	282378.09375
109.0298	505531.59375
109.219398	184606.296875
119.773102	236931.40625
121.029198	693624.875
135.009705	250001.40625
136.018204	218651.203125
141.873901	216818.59375
148.018097	354424.6875
151.003601	5685666.0
163.003494	1127873.0
164.012497	235732.703125
169.014801	344425.40625
178.998795	3077860.0
211.040894	455085.3125
216.044998	228398.296875
226.0289	438614.40625
227.035202	767089.125
229.051605	251325.40625
239.038101	222918.59375
243.030106	3379823.0
245.044907	342082.1875
254.021698	856445.125
255.029999	8783110.0
271.025208	16810020.0
272.031708	848757.375
273.041199	440486.1875
283.025299	279775.90625
296.022797	240165.09375
299.019287	297689.6875
300.028015	29846690.0
301.035492	11296740.0
343.943298	233031.40625
609.1427	846858.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117709
PEPMASS=609.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Rutin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117709
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117709
SCANS=2163
56.248001	228650.59375
65.003197	386285.59375
67.125298	229911.703125
84.637802	247366.5
99.2649	230040.09375
107.013397	875991.8125
108.022301	446460.90625
109.0298	497654.8125
121.029297	700866.375
134.593399	216351.90625
148.016998	348656.3125
151.003494	5327101.0
163.003693	1174125.0
169.014206	392232.3125
173.495895	1221601.0
178.998596	2666508.0
183.0457	396153.40625
187.040695	266687.8125
191.000504	287773.1875
211.041504	474358.90625
216.042892	282527.8125
226.028397	337087.40625
227.0354	913328.8125
229.051498	430547.8125
238.981598	252185.90625
243.029999	2873691.0
245.045502	618393.625
254.021896	845570.625
255.029907	8057617.0
256.034485	269172.5
271.024994	14668740.0
272.031708	905413.125
283.024902	357102.3125
299.020905	533244.375
300.027802	27316370.0
301.035309	10849550.0
343.046906	298255.40625
609.148071	833179.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117712
PEPMASS=609.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Rutin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117712
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117712
SCANS=2164
61.530899	228203.796875
65.003197	376226.90625
86.907501	236247.59375
107.013702	764173.3125
107.021103	274790.1875
108.0224	462676.40625
121.029602	600669.8125
148.016907	479385.1875
151.003601	4578562.0
163.003693	966055.1875
169.015305	355805.5
178.998703	2371344.0
181.617294	212751.59375
209.881302	221659.90625
211.040695	265257.5
215.036499	295326.40625
223.382599	229339.59375
226.028595	479312.3125
227.036697	549668.625
243.030197	2719391.0
245.046707	369753.5
254.023804	577717.125
255.029907	7885605.0
271.025085	15841360.0
272.029999	770720.5
273.040497	411852.0
283.02829	426330.0
299.019287	277659.3125
300.028015	25081010.0
301.0354	8619226.0
609.145508	1147111.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117714
PEPMASS=609.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Rutin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117714
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117714
SCANS=2165
50.783901	175558.203125
58.358002	184134.09375
65.003403	223385.90625
107.013802	579341.125
108.022301	334968.8125
121.029297	725349.875
127.413597	191965.203125
135.008804	205481.90625
140.394196	278920.1875
148.018005	238899.203125
151.003494	4133294.0
163.003403	879476.375
178.998703	1942099.0
190.028503	229764.796875
211.041794	261956.0
216.045105	238958.90625
226.029907	361233.1875
226.300705	202988.703125
227.035004	602832.625
229.052704	285562.3125
243.029999	1998883.0
244.038193	189297.09375
245.046295	293927.40625
249.095398	215044.296875
254.024704	420872.3125
255.030106	6151451.0
256.036804	198249.5
271.025085	11184430.0
272.030914	626602.375
273.042389	230006.796875
283.026489	441148.8125
300.027893	22457980.0
301.035309	7339513.0
609.146729	890622.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117716
PEPMASS=609.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Rutin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117716
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117716
SCANS=2166
173.025406	5549.290039
173.496201	20965.759766
175.0401	9248.05957
178.998596	603515.625
179.018005	26447.070312
179.026093	17741.640625
180.002701	12028.820312
182.037506	8765.269531
183.045502	34494.609375
184.053101	6004.620117
185.060806	12252.450195
187.004898	7289.620117
187.039902	38006.128906
189.019302	40474.128906
189.055496	35269.800781
190.0271	33107.570312
190.998398	24116.960938
191.034805	44007.820312
192.006104	17089.410156
193.014099	73806.351562
195.044205	8129.419922
197.009705	8279.669922
198.032806	21222.269531
199.0401	39537.011719
201.019806	12986.820312
201.055496	29679.109375
203.034897	33071.679688
205.013702	11324.990234
205.050507	18263.220703
207.030197	25843.140625
209.008408	16923.859375
210.032394	11542.870117
211.040207	135096.40625
212.047104	19282.720703
213.019501	17629.970703
213.056	45056.261719
214.025803	8267.099609
215.035294	46384.109375
216.041794	8543.889648
217.014099	64403.128906
217.052704	9006.849609
219.031006	8718.160156
221.046799	14163.759766
226.027802	34869.179688
226.059494	5144.22998
227.035202	141961.5
227.071396	27080.210938
228.042496	27815.390625
228.067398	5442.870117
229.014801	23478.460938
229.050705	143648.5
230.022293	11679.94043
231.030304	19440.25
233.046005	26066.990234
239.035004	72557.773438
240.042999	31882.589844
241.0513	14965.370117
242.022507	12826.509766
243.029907	183254.09375
244.038895	10838.320312
245.011002	9946.919922
245.045395	85645.3125
247.024902	32691.75
253.051498	16524.470703
254.022293	88929.351562
255.029999	1302613.0
255.064499	127876.5
255.094101	27382.480469
256.036407	72903.34375
257.045807	151962.296875
259.024292	15193.490234
266.02179	28528.880859
269.045593	41526.191406
271.024902	2151669.0
271.060608	89566.5
272.031189	125513.203125
273.04071	371030.6875
273.075012	8535.679688
273.090698	9923.360352
274.043396	11279.679688
275.057892	6661.529785
280.040588	8252.80957
281.046509	23955.189453
282.022186	7750.430176
283.024994	190677.90625
283.062714	13120.660156
284.031403	17815.019531
285.040405	36786.691406
287.055298	15395.44043
295.025787	16395.849609
296.032898	19589.130859
297.041107	192859.09375
298.050598	9067.230469
299.020599	161257.703125
299.057709	79315.71875
300.028107	9774699.0
300.088806	253021.40625
301.035309	22587470.0
301.095886	599558.8125
302.03891	855833.8125
302.07959	18364.449219
302.099304	16483.019531
309.042206	12253.509766
311.058807	12919.950195
313.035706	158815.90625
314.046204	10120.459961
315.052307	32615.609375
325.036285	108722.898438
327.055206	11847.719727
331.047211	14501.530273
337.036987	22816.050781
341.032288	8939.139648
343.046387	1644861.0
344.050598	56518.320312
353.02951	18591.769531
355.047089	86715.429688
367.046112	23487.980469
373.057587	109090.0
385.056091	23235.060547
409.057709	11129.929688
427.120789	10603.160156
463.090393	13418.580078
465.104614	11547.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117719
PEPMASS=609.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Rutin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117719
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117719
SCANS=2167
173.519394	891260.8125
178.998306	2190313.0
180.7034	141167.09375
202.101898	326.059998
211.041397	278715.40625
216.833405	205314.5
226.027496	194897.5
227.035202	412053.6875
229.050995	374068.5
234.394806	185328.703125
239.035995	199222.796875
243.030304	503567.3125
255.029907	3303310.0
255.063095	288943.90625
256.037689	260537.703125
257.046112	530411.1875
271.024994	4911311.0
272.032898	374865.3125
273.040985	1039882.0
283.025909	421193.5
297.040497	679685.3125
299.019287	444166.0
299.056305	264299.0
300.027802	26621240.0
301.035614	78579104.0
301.09671	2068570.0
302.039093	3147152.0
310.02829	177679.59375
313.039215	257739.5
325.036591	264848.1875
343.046509	5775000.0
344.055389	254757.5
355.046906	251301.796875
373.05661	510990.0
450.110291	203257.296875
463.090393	293340.59375
465.106506	357642.5
591.13678	1067481.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117721
PEPMASS=609.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Rutin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117721
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117721
SCANS=2168
165.956696	200177.0
178.998398	2156226.0
185.061203	209015.296875
190.844101	184810.0
193.015503	292025.3125
211.041794	291528.59375
229.051498	502624.90625
243.030701	473006.40625
245.045303	249105.09375
255.029907	2683261.0
256.038086	279175.1875
257.04599	358523.0
271.025085	5316869.0
272.031586	311754.3125
273.0401	1090202.0
281.046692	274060.1875
283.023193	256135.09375
297.04071	624752.3125
299.021606	388901.90625
300.027802	25814550.0
301.035614	74868624.0
301.09671	1968410.0
302.039307	3009936.0
313.036804	633728.875
322.059692	227962.59375
325.037994	418135.0
343.046509	5304679.0
355.042389	265078.90625
373.058411	444872.1875
422.147614	255396.796875
463.088104	344964.5
591.138306	1042137.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117723
PEPMASS=609.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Rutin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117723
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117723
SCANS=2169
173.491196	229777.796875
178.998596	1674145.0
202.102097	340.429993
211.041504	394347.8125
227.035202	353656.8125
229.052094	502727.6875
243.032303	359160.3125
255.029907	2344065.0
256.036011	336102.59375
257.04599	404408.0
271.025299	4408366.0
273.040497	854125.875
283.026093	308855.90625
297.042511	463900.5
299.019287	420834.40625
300.027893	21637660.0
301.035614	60521248.0
301.096588	1517173.0
302.039215	2118905.0
313.038086	398579.3125
343.046509	4451482.0
355.046509	419391.8125
373.056793	445000.59375
457.286713	234278.5
463.097504	298053.1875
500.119812	295891.59375
591.137329	903362.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117725
PEPMASS=609.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Rutin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117725
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117725
SCANS=2170
166.385696	137015.296875
173.518707	904422.375
178.998306	510857.09375
202.102905	391.589996
255.030197	721974.125
255.057999	170816.203125
256.033508	157283.296875
271.024994	1149058.0
273.044006	294972.8125
300.027802	6277778.0
301.035706	18766920.0
301.096405	462432.59375
302.03891	1158955.0
343.046204	1387302.0
373.06311	189524.703125
445.974304	163351.5
591.136414	283759.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117727
PEPMASS=609.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Rutin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117727
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117727
SCANS=2171
63.023899	4834.549805
65.003098	4920.200195
86.738098	4256.609863
107.014099	19001.640625
108.021896	6760.27002
109.029404	10829.30957
121.029297	14573.55957
129.121094	4519.359863
137.621902	4610.439941
148.017197	9590.320312
151.003799	108900.398438
152.007095	4723.310059
163.003906	20784.419922
169.014496	8454.780273
178.998596	67766.242188
194.058395	5189.77002
202.874802	5595.259766
203.035004	5296.470215
205.576202	4402.689941
211.040298	12422.740234
216.042007	6395.180176
226.026993	9936.290039
227.035294	20451.410156
229.051102	9610.700195
243.029404	66790.78125
244.036499	7278.029785
245.044601	10350.730469
254.021805	24002.210938
255.0298	237577.796875
256.033813	17040.050781
271.024902	486086.1875
272.030212	39571.449219
273.039093	12669.370117
283.025208	12043.370117
299.019501	12238.459961
300.027496	1175657.0
301.034698	465693.1875
301.066315	4477.009766
301.091797	6447.319824
302.039001	21889.160156
343.045685	9861.959961
397.663086	3622.560059
575.345215	4656.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117729
PEPMASS=609.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Rutin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117729
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117729
SCANS=2172
65.003197	6470.399902
76.819397	4607.910156
98.841103	4696.790039
107.014099	12611.44043
109.0298	10667.070312
121.029099	17118.189453
136.017899	5624.339844
148.016907	10673.110352
151.003693	117592.5
163.003693	22411.5
164.010895	7124.649902
169.015594	6090.640137
178.998398	60118.96875
192.007401	7844.740234
201.286301	8545.799805
202.875305	6866.259766
203.357605	5527.629883
211.0392	12236.19043
226.026993	11865.089844
227.034393	18097.339844
229.049606	9513.219727
232.518906	4512.169922
243.0298	84673.773438
244.035706	11307.679688
245.045197	14351.120117
254.022003	27361.130859
255.029907	260101.5
256.0336	13445.339844
271.024811	524816.625
272.030304	46042.46875
273.039795	8097.919922
283.02359	11625.549805
299.020203	13509.769531
300.027496	1194595.0
301.03479	480825.0
302.037811	23842.339844
343.046509	6922.569824
448.009491	5544.77002
567.001282	5619.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117731
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117731
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117731
SCANS=2173
65.998299	223465.0
66.002602	35736.5
75.389702	10881.030273
80.382401	11521.169922
85.269096	9852.490234
108.020103	1904243.0
108.029404	158767.0
108.033401	63607.921875
126.030701	303637.59375
133.015396	43909.71875
151.025894	4755504.0
151.041199	246339.203125
151.047104	153395.59375
180.236893	13157.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117733
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117733
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117733
SCANS=2174
59.529202	11318.620117
65.998299	215269.703125
66.002701	37530.101562
76.3451	11046.009766
82.0411	11494.620117
101.860703	11984.080078
108.020103	2113857.0
108.029404	197439.0
108.033501	72412.632812
126.030701	322093.0
133.015594	31584.310547
135.220901	13123.419922
151.025894	5154956.0
151.041199	306340.5
151.047195	181235.40625
153.431503	10440.230469
173.498596	28301.380859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117735
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117735
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117735
SCANS=2175
54.649899	12487.360352
65.998299	228336.296875
66.002602	35454.628906
108.020103	2285572.0
108.029404	190217.09375
108.033401	69679.28125
126.030701	345877.3125
133.015503	50779.820312
151.025894	5492782.0
151.041199	292458.3125
151.046997	184609.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117766
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117766
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117766
SCANS=2176
50.9202	9441.599609
65.998299	217683.59375
66.002701	35951.558594
71.025101	11899.709961
82.040802	15362.240234
108.020103	2051661.0
108.029404	167720.5
108.033401	72433.65625
126.030701	365482.3125
133.015503	43636.46875
133.024994	11456.05957
151.025894	4938337.0
151.041199	261818.0
151.047195	160806.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117768
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117768
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117768
SCANS=2177
52.379398	13315.389648
61.2481	11656.929688
62.3414	12368.75
63.380501	11446.80957
65.998299	240980.5
66.002602	33345.441406
71.0252	14955.299805
82.041397	18643.330078
83.176498	12233.129883
87.656898	11262.799805
90.962402	12125.629883
108.020203	2274883.0
108.029503	184043.09375
108.033501	71628.671875
126.0308	338026.6875
133.015701	55414.25
133.7798	12351.429688
151.026001	5685914.0
151.041306	295108.09375
151.047195	184927.203125
173.498306	30126.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117770
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117770
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117770
SCANS=2178
52.5149	13174.019531
59.537601	11214.540039
108.020203	987281.875
108.029404	75518.75
108.033401	34725.339844
126.031197	34818.949219
133.016098	20244.439453
151.025894	80797.28125
195.974701	13200.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117772
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117772
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117772
SCANS=2179
78.988403	16199.55957
81.443604	15613.639648
108.020103	1080146.0
108.029297	86733.882812
110.9617	14293.599609
126.031097	36247.539062
133.0159	19766.570312
151.025894	78078.953125
156.775406	20462.300781
173.497604	45804.808594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117774
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117774
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117774
SCANS=2180
52.3894	21550.570312
57.056599	19098.169922
76.045197	18136.720703
80.153297	19116.470703
89.450203	19690.730469
108.020103	1008214.0
108.029297	86728.40625
114.834297	18566.269531
126.031303	35205.851562
133.015305	32899.71875
151.025894	94651.757812
154.709305	21629.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117777
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117777
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117777
SCANS=2181
64.695099	15721.719727
75.9142	16252.790039
78.040497	17684.210938
78.630798	15778.639648
78.8181	16399.970703
89.014	16725.949219
108.020203	635110.125
108.029404	45691.449219
112.686798	16008.049805
151.025406	51669.429688
180.763504	18744.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117779
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117779
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117779
SCANS=2182
72.1231	10059.790039
108.020203	299886.5
135.603607	10345.040039
151.026398	23818.349609
202.102203	469.160004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117780
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117780
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117780
SCANS=2183
51.638199	115777.0
60.765701	113127.601562
64.240303	114286.5
65.998497	3976489.0
71.0252	169637.5
80.025299	183104.59375
82.041298	148830.703125
83.162399	131080.796875
101.559196	107270.703125
108.020401	36924072.0
126.030998	3309033.0
133.015503	590275.8125
150.515396	171866.796875
151.026199	57999928.0
151.539993	110156.296875
170.518204	121444.0
173.503799	241733.90625
201.290405	217655.59375
202.873398	237295.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117783
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117783
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117783
SCANS=2184
53.445999	111052.601562
65.998398	3537904.0
69.112602	132545.5
71.025002	139313.703125
80.025299	189025.90625
96.262497	115938.898438
99.581299	122285.898438
108.020203	38303360.0
126.030899	3044744.0
133.015198	559337.875
151.026001	60503040.0
180.455597	141520.40625
182.632996	116712.296875
202.872604	188009.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117785
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117785
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117785
SCANS=2185
65.998497	4070544.0
74.872902	117153.601562
80.025497	159787.40625
108.020401	41552888.0
126.030998	3438024.0
133.015594	703188.125
150.515106	158928.796875
151.026199	68975560.0
153.516403	150858.703125
161.75	139738.703125
201.069702	154209.203125
201.288605	238059.59375
202.873001	229240.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117787
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117787
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117787
SCANS=2186
65.998299	3692386.0
67.150902	125397.703125
80.0252	194546.203125
80.350304	139438.296875
83.170303	122362.703125
85.579002	116061.601562
88.433998	128180.398438
108.020203	42435340.0
126.0308	3774210.0
133.015503	524023.90625
151.026001	66795640.0
151.5401	172479.09375
166.812103	149574.90625
173.484406	207589.203125
201.287994	227978.703125
202.874405	180234.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117789
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117789
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117789
SCANS=2187
65.998497	4013402.0
80.025398	173943.796875
108.020401	43005240.0
126.030998	3694819.0
132.282806	149123.0
133.015701	623709.8125
150.515396	182739.09375
151.026199	70782448.0
170.041306	124258.101562
201.288193	343042.5
202.873001	299376.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117791
PEPMASS=151.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117791
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117791
SCANS=2188
56.464699	98049.039062
91.905197	106126.703125
108.020302	8296867.0
126.338898	104265.296875
151.024994	110254.5
170.932602	104029.296875
173.503296	228553.203125
201.292099	135693.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117793
PEPMASS=248.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-butyric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117793
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117793
SCANS=2189
59.0131	16372.709961
63.4543	8117.689941
69.8386	6876.830078
71.013	10217.669922
73.028702	14446.040039
112.9842	51101.230469
116.049004	624124.3125
116.059196	44963.171875
116.063599	22521.160156
129.056702	23737.839844
130.065201	16659.330078
142.064499	24435.519531
156.079895	51435.660156
158.095505	465054.0
158.111694	20954.169922
163.943497	6567.529785
184.074402	39865.769531
202.084793	102956.398438
202.108002	129776.601562
202.117493	114167.296875
217.707794	8118.390137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117796
PEPMASS=248.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-butyric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117796
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117796
SCANS=2190
59.013	18267.349609
63.6106	8109.410156
63.6562	8537.150391
73.028801	16448.279297
80.9478	7228.390137
85.263901	7050.209961
88.566002	8776.240234
112.9842	49006.46875
116.049004	581641.1875
116.059097	42392.078125
129.056595	36188.191406
130.064896	18832.160156
142.064499	26873.910156
156.079895	39232.71875
158.095505	456919.59375
173.495193	17243.109375
175.677704	8303.570312
184.074402	57189.378906
202.084793	90428.882812
202.108002	131036.398438
202.117401	112979.398438
216.823395	8672.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117797
PEPMASS=248.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-butyric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117797
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117797
SCANS=2191
59.013699	16790.189453
68.9953	9516.089844
73.029297	20328.25
92.2481	7854.390137
98.746803	6786.240234
112.985603	66870.203125
116.050598	488108.1875
125.752403	8217.519531
126.870201	6859.790039
129.058502	23143.019531
130.066696	9499.719727
142.066299	24111.960938
154.972794	7963.689941
156.081802	29122.869141
158.097794	354903.8125
173.516693	16168.490234
175.647507	7411.319824
184.077499	37156.890625
202.087906	77531.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117800
PEPMASS=248.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-butyric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117800
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117800
SCANS=2192
59.012901	7331.330078
61.187599	6812.830078
66.980904	6585.02002
67.969704	6840.47998
68.152397	6772.629883
68.994904	15240.429688
73.028702	14969.280273
95.108902	6464.310059
95.154503	7762.640137
96.318901	8467.820312
112.9841	93838.101562
116.049004	393111.3125
116.059097	30101.660156
128.048996	8197.44043
129.056503	23746.990234
130.065094	7465.890137
142.065002	16551.130859
156.079697	21780.980469
158.095398	274255.1875
167.626099	7452.060059
184.074707	33183.03125
202.084702	65334.101562
202.108002	85925.023438
202.117401	75431.476562
215.535904	8794.959961
222.106506	7937.430176
258.850403	7111.899902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117801
PEPMASS=248.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-butyric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CCCC(=O)O
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117801
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117801
SCANS=2193
58.991199	5593.799805
59.013599	7658.720215
60.986698	11949.55957
68.995499	43388.230469
71.013199	5245.399902
72.473999	4566.0
94.6427	4675.450195
112.985497	129774.0
116.050499	268923.40625
129.058304	13015.160156
130.065399	5454.970215
135.944702	5767.77002
142.066193	8120.77002
154.973801	36074.238281
156.082397	13336.639648
158.097702	171558.0
159.803207	4773.859863
173.516998	9910.099609
184.077301	18424.380859
202.087799	63870.429688
208.757904	4733.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117804
PEPMASS=239.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Cystine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117804
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117804
SCANS=2194
64.952301	89509.226562
64.956596	12683.629883
71.991096	35293.890625
74.006699	301660.1875
74.012001	41092.628906
74.014503	11593.450195
86.024399	48934.03125
86.031097	7250.279785
102.956596	52601.390625
112.986	5588.160156
117.996597	14731.480469
120.012299	442929.3125
120.023201	31212.580078
120.027496	15500.669922
126.8825	5170.180176
149.313202	3567.709961
151.984406	58131.128906
170.945297	3751.959961
233.046295	3568.659912
239.016495	14989.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117806
PEPMASS=239.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Cystine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117806
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117806
SCANS=2195
61.786098	3077.870117
73.467796	3279.72998
74.006798	45190.800781
74.011902	6072.029785
86.024498	19680.150391
102.956596	57876.179688
117.996597	36485.699219
120.012299	894910.5
120.023102	65342.871094
120.027603	28311.839844
141.234695	3319.48999
144.872192	3890.580078
151.984406	140683.796875
151.999405	7102.899902
159.350296	3821.669922
170.944	6396.779785
170.988098	7885.100098
202.1026	448.109985
238.364105	4350.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117808
PEPMASS=239.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Cystine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117808
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117808
SCANS=2196
74.006699	24604.960938
86.024399	14369.320312
102.956596	30539.099609
113.6875	4019.419922
117.996498	25899.869141
120.012299	611844.125
120.023102	43426.179688
120.027496	20355.669922
149.046799	3933.899902
151.984406	103000.898438
151.999207	5784.930176
167.107498	3654.02002
170.944107	6696.75
170.987595	4390.060059
173.516998	9605.320312
180.279205	3533.639893
202.1017	364.559998
205.427399	4193.189941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117809
PEPMASS=239.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Cystine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117809
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117809
SCANS=2197
74.006699	23497.529297
74.011803	7144.359863
74.045303	3534.77002
86.024803	7767.47998
89.7845	3295.73999
96.244102	3929.550049
102.956596	25625.539062
109.1782	3717.5
117.996597	21214.240234
120.012299	491720.0
120.023102	32810.78125
120.027496	16196.030273
128.132401	3202.919922
149.552704	3773.449951
151.984406	75090.367188
151.999298	4260.290039
170.943604	4537.060059
202.102005	332.579987
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117811
PEPMASS=239.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Cystine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117811
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117811
SCANS=2198
73.3032	3673.110107
74.006798	17931.800781
80.375603	3493.669922
84.922401	3804.51001
86.024498	11489.980469
86.0299	4414.560059
92.802902	4308.779785
102.956497	28963.619141
108.041801	3551.379883
117.996597	16906.740234
120.012299	425401.3125
120.023102	29550.199219
120.027603	14965.839844
151.984406	66572.070312
170.944199	6520.47998
178.5495	4416.509766
192.627701	3653.409912
207.596497	3686.169922
220.168304	3286.790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117813
PEPMASS=239.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Cystine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117813
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117813
SCANS=2199
62.655998	3712.590088
74.006798	10417.389648
78.347	3671.0
86.0252	6076.419922
100.528999	3704.530029
100.862701	3537.080078
117.996803	9797.469727
120.012299	251653.203125
120.023201	17933.75
151.984299	43275.269531
159.250793	4003.439941
202.101501	339.690002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117816
PEPMASS=257.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetradecanedioic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117816
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117816
SCANS=2200
57.034599	1495781.0
59.587101	1029566.0
66.359901	880644.0
70.737602	905402.125
105.003899	973071.125
118.165298	901822.5
135.489594	1045076.0
138.169403	967177.625
152.196503	807266.875
193.160095	2596121.0
195.175293	159186800.0
195.206604	4249210.0
213.186401	4147372.0
239.165298	128461000.0
239.208298	3643520.0
257.175903	291999616.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117818
PEPMASS=257.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetradecanedioic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117818
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117818
SCANS=2201
101.4813	1699131.0
114.052498	1682593.0
137.837997	1542200.0
157.619904	1525156.0
193.159103	2504918.0
195.1754	172423392.0
195.206894	5572118.0
213.186096	3479954.0
239.165298	149134896.0
257.175903	302802592.0
257.224091	8224846.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117820
PEPMASS=257.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetradecanedioic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117820
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117820
SCANS=2202
57.034698	1808893.0
60.618698	1450869.0
105.016098	1471405.0
193.159607	1616825.0
195.1754	134806704.0
195.206497	4453488.0
213.1866	4553806.0
239.165298	127996096.0
257.175995	313786208.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117822
PEPMASS=257.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetradecanedioic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117822
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117822
SCANS=2203
79.682999	1334825.0
157.815903	1340886.0
195.1754	84428304.0
196.531494	1232379.0
213.187195	1981580.0
239.165405	72564592.0
257.175995	159472304.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117824
PEPMASS=257.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetradecanedioic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117824
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117824
SCANS=2204
60.200199	891009.375
163.786102	921985.6875
195.175293	52504060.0
239.165298	45081240.0
257.175903	105061800.0
257.223907	2811526.0
263.380096	1024808.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117827
PEPMASS=257.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetradecanedioic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117827
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117827
SCANS=2205
65.699898	3446.389893
68.2136	3470.02002
71.015198	5749.25
126.931602	4209.200195
146.025497	5893.890137
167.144806	5612.700195
193.161896	8844.700195
195.175293	12783990.0
195.197205	496757.59375
195.206802	389206.0
196.176498	5420.759766
213.186203	167446.09375
239.165298	9751522.0
239.208496	271960.8125
257.175995	8594515.0
257.224213	232543.40625
258.178894	17232.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117829
PEPMASS=257.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetradecanedioic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117829
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117829
SCANS=2206
144.564102	371512.09375
150.014999	438079.6875
153.188507	372061.8125
173.517807	1206081.0
195.175293	395046912.0
195.197403	14518880.0
195.206894	11611150.0
213.186096	6499211.0
239.165298	414336384.0
239.208603	11142780.0
257.175995	114381696.0
257.224609	2948722.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117831
PEPMASS=257.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetradecanedioic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117831
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117831
SCANS=2207
68.228203	1110667.0
95.241402	1364354.0
104.1959	1296734.0
173.497803	2860338.0
195.175293	512585696.0
195.197403	19304610.0
195.207001	15310420.0
213.186401	8112635.0
239.165298	569321408.0
239.208603	15644250.0
257.175995	84857440.0
265.274292	1169435.0
266.787109	1164629.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117833
PEPMASS=257.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetradecanedioic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117833
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117833
SCANS=2208
72.531998	1106901.0
98.169098	1046195.0
141.128601	1075503.0
157.5224	1127705.0
173.517593	2133919.0
195.175293	251182400.0
195.207108	7345058.0
202.101898	383.600006
213.186005	3277365.0
239.165298	295696288.0
239.208694	7975088.0
257.175903	44161340.0
259.587494	1361766.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117836
PEPMASS=257.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetradecanedioic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117836
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117836
SCANS=2209
175.190201	613696.8125
178.652802	628576.5
195.1754	80218656.0
195.206497	2235649.0
202.102005	403.529999
213.186493	885461.3125
239.165405	87975648.0
257.176086	14385290.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117838
PEPMASS=257.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetradecanedioic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117838
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117838
SCANS=2210
57.034599	2248642.0
81.669197	857789.375
91.546799	944257.625
114.259804	940408.3125
193.159607	3007916.0
195.1754	170732192.0
201.071594	1080138.0
201.289093	1410278.0
202.872803	1463777.0
213.186203	4833854.0
239.164993	234649600.0
257.175598	380903808.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117840
PEPMASS=257.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetradecanedioic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117840
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117840
SCANS=2211
56.701401	1121955.0
57.034401	2364671.0
60.570702	966569.375
88.3601	1122353.0
97.525902	1269333.0
150.376999	1092720.0
163.771194	1231172.0
173.504196	1216832.0
182.685501	1209618.0
193.159897	2123867.0
195.1754	189622000.0
213.186005	5286754.0
239.165207	249506800.0
257.175812	392685504.0
258.178314	1465977.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117843
PEPMASS=257.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetradecanedioic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117843
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117843
SCANS=2212
57.0345	1920050.0
82.855202	1186892.0
89.407997	1170789.0
93.520897	992475.875
136.166595	1125075.0
165.755905	1231033.0
193.159103	1974875.0
195.1754	175888992.0
201.070999	1251482.0
209.710495	1323256.0
213.186096	4213966.0
239.1651	245765792.0
257.175812	386304800.0
258.180298	1321445.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117845
PEPMASS=257.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetradecanedioic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117845
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117845
SCANS=2213
51.8447	929350.6875
54.863499	972364.625
57.0345	1429033.0
59.584099	1119282.0
61.0839	1097469.0
65.384102	1016784.0
73.7808	1066330.0
116.191803	1118385.0
124.906197	996662.625
144.362	1110661.0
160.617004	1336894.0
188.257706	1186250.0
193.159393	2119159.0
195.175507	181798896.0
213.185806	5741282.0
239.1651	248730096.0
257.175812	417584512.0
258.177704	1550414.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117847
PEPMASS=257.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetradecanedioic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117847
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117847
SCANS=2214
55.282902	1060749.0
57.034599	2013860.0
74.796898	996888.875
78.315903	1070352.0
96.030403	1017668.0
96.549103	1041802.0
130.636093	1053836.0
173.485794	2287139.0
193.158707	3283652.0
195.1754	168887504.0
213.186096	3899613.0
239.1651	238743504.0
257.17569	408547296.0
258.177795	1604803.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117849
PEPMASS=257.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetradecanedioic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117849
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117849
SCANS=2215
106.1502	968012.625
106.305603	1051244.0
195.1754	530807488.0
201.071793	1133509.0
201.290405	2455983.0
202.871506	2205833.0
213.186005	11348570.0
238.151901	1359846.0
239.164993	853186880.0
240.165894	1270171.0
257.175812	75195032.0
258.178101	1383790.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117851
PEPMASS=257.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetradecanedioic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117851
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117851
SCANS=2216
105.700699	1085482.0
107.983704	1120230.0
110.040802	1081891.0
195.175507	457232608.0
201.069702	1822569.0
201.290207	2226474.0
202.871994	2000897.0
213.185699	7662625.0
222.619904	1180898.0
239.164993	733108224.0
240.167404	2427030.0
257.17569	56430240.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117853
PEPMASS=257.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetradecanedioic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117853
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117853
SCANS=2217
195.1754	509882912.0
201.070801	1673002.0
201.289993	3978930.0
202.872604	3563494.0
213.185898	10291610.0
238.149994	1249204.0
239.165207	826617280.0
240.166595	1753609.0
257.175812	65090272.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117856
PEPMASS=257.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetradecanedioic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117856
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117856
SCANS=2218
98.914497	951787.125
173.484894	1383884.0
195.1754	527652992.0
201.069702	1334180.0
201.289902	2711996.0
202.871994	1993727.0
213.186005	9837352.0
238.150497	1207588.0
239.164993	840710272.0
240.189804	1357575.0
248.514893	1088338.0
257.175812	73082256.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117859
PEPMASS=257.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetradecanedioic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCC(=O)O)CCCCCC(=O)O
INCHI=InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
INCHIAUX=HQHCYKULIHKCEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117859
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117859
SCANS=2219
67.484001	918083.375
67.510696	1088372.0
76.7267	1056730.0
84.209099	890365.5
87.138199	1259775.0
132.223694	1087417.0
180.945801	1007693.0
181.720505	1367392.0
195.1754	397094592.0
196.178696	2821579.0
201.070908	1402259.0
201.288696	2043342.0
202.8759	2642469.0
213.186295	6398099.0
239.1651	654209472.0
240.167892	4279700.0
257.17569	58146328.0
258.178497	1386011.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117861
PEPMASS=267.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1728583 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117861
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117861
SCANS=2220
54.297901	5699.740234
58.996201	9862.94043
59.9916	6463.339844
64.952301	19966.300781
70.995903	1090984.0
71.000801	168982.90625
71.003197	44563.480469
72.003899	91981.070312
72.008797	2931271.0
72.013901	456485.40625
72.016403	119528.0
72.488899	6821.060059
86.990799	34606.289062
88.0224	780685.8125
88.029297	92221.5
88.032303	26027.990234
103.981003	11489.870117
114.985802	1626872.0
114.995903	133679.59375
115.000298	59233.449219
132.012405	2327169.0
132.024796	157867.203125
132.029999	85558.34375
134.028	1474651.0
134.040604	99741.328125
134.046097	51099.089844
166.000107	59066.230469
173.498093	19238.839844
267.048309	169328.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117863
PEPMASS=267.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1728583 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117863
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117863
SCANS=2221
52.776299	20942.25
70.995903	1051703.0
71.000801	148139.703125
72.003899	100664.796875
72.008797	2884019.0
72.013901	403875.40625
72.016403	119156.601562
79.475899	21354.359375
88.0224	761875.625
88.029297	83045.296875
103.922096	22617.949219
104.387398	23348.929688
104.395103	24883.470703
114.985802	1694613.0
114.996101	128348.601562
132.012405	2390311.0
132.024796	150131.09375
132.029999	82326.632812
134.028	1496890.0
134.040802	98289.046875
166.000397	61358.128906
173.517197	83539.21875
181.470596	23959.220703
227.552307	23424.640625
267.048401	178460.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117866
PEPMASS=267.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1728583 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117866
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117866
SCANS=2222
51.365501	15834.019531
57.137001	16551.410156
70.995903	696516.875
71.000801	98382.210938
72.008904	1724949.0
72.014	240034.703125
72.016403	65670.898438
86.990997	30459.119141
88.0224	459577.1875
88.028999	41998.789062
100.394096	16990.160156
114.985802	1023519.0
114.996002	74974.359375
132.012405	1419478.0
132.024796	89983.273438
132.0298	46110.78125
134.028	906814.375
134.040298	57384.128906
166.000595	43418.039062
173.517899	54842.46875
190.422394	18759.080078
244.032394	18910.849609
267.048096	104025.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117868
PEPMASS=267.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1728583 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117868
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117868
SCANS=2223
55.487	9352.620117
60.054501	9545.80957
70.995796	290032.90625
71.000702	37853.640625
71.003403	11818.400391
72.008904	730923.6875
72.013901	102246.296875
72.016296	31322.900391
88.0224	190356.796875
88.029099	18433.369141
92.766899	12431.169922
114.952103	22846.970703
114.985802	401313.09375
114.995697	25092.019531
124.327003	11013.049805
132.012405	585752.375
132.024399	36714.421875
134.028	358234.5
142.947098	16204.849609
165.999802	21009.900391
170.941299	18459.910156
172.1297	10837.120117
173.518295	29096.449219
174.033905	10728.740234
183.270599	12421.570312
185.416306	11832.820312
199.256607	10715.950195
267.050415	27994.220703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117869
PEPMASS=267.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1728583 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117869
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117869
SCANS=2224
70.452904	3493.350098
70.995903	15374.459961
70.999901	6344.740234
72.008797	121239.5
72.013901	18655.740234
86.236	3674.01001
88.0224	131640.796875
88.029198	14870.950195
89.591003	3644.969971
114.985802	195775.40625
114.996002	14643.099609
132.012405	1364454.0
132.024796	84086.273438
132.0298	45308.839844
134.028	316563.1875
134.040802	20656.480469
166.0	23436.289062
168.089905	3791.169922
198.936401	77149.023438
233.0616	5698.149902
233.479294	3406.040039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117871
PEPMASS=267.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1728583 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117871
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117871
SCANS=2225
70.995903	21195.460938
71.375603	3379.969971
72.008797	205920.296875
72.013901	27339.070312
88.0224	220472.40625
88.029297	23479.259766
99.625397	4495.959961
114.985802	309056.0
114.995903	20938.960938
115.0	11640.290039
130.946503	3588.530029
132.012405	2107242.0
132.024704	128338.703125
132.029907	75696.5625
134.028	511677.8125
134.040695	28559.160156
134.045898	17910.269531
166.000198	33757.910156
173.497101	7402.680176
189.070908	6998.410156
198.936401	64359.269531
233.061401	6892.339844
239.264801	3815.100098
265.672394	3984.399902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117873
PEPMASS=267.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1728583 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117873
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117873
SCANS=2226
70.995796	20660.970703
72.008904	186322.203125
72.013901	21161.470703
72.016296	8750.370117
88.0224	183886.40625
88.029297	19009.320312
108.3302	4725.290039
114.985802	282437.40625
114.995903	19631.789062
132.012405	1982138.0
132.024796	120763.5
132.029907	67743.460938
134.028	438978.90625
134.040604	25921.710938
138.216995	4513.459961
166.0	26014.5
173.518906	11691.0
198.936401	80304.859375
202.102097	421.76001
230.413696	5214.77002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117875
PEPMASS=267.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1728583 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117875
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117875
SCANS=2227
70.996002	11623.709961
71.667099	3914.830078
72.008797	118455.0
72.013901	17385.560547
88.0224	114230.5
88.028999	10166.339844
99.077301	4206.620117
114.985802	166746.796875
114.995697	12115.959961
132.012405	1189198.0
132.024796	76844.953125
132.029907	42551.199219
134.028	274188.3125
134.040298	17137.490234
166.0	22005.890625
173.495407	10625.400391
198.936401	71750.0
202.102005	464.429993
220.128693	4469.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117877
PEPMASS=267.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1728583 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117877
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117877
SCANS=2228
70.996002	9945.849609
72.008797	80645.21875
72.013901	11490.849609
73.297699	3608.840088
80.8004	3301.070068
88.0224	71317.882812
88.029099	6275.660156
114.985802	125676.296875
114.995598	7850.049805
121.149696	3345.919922
132.012299	842809.875
132.024796	57361.640625
132.029999	27248.609375
134.028	191236.796875
134.040298	11307.620117
166.000305	11501.089844
198.936401	75287.296875
202.102295	490.839996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117879
PEPMASS=267.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1728583 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117879
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117879
SCANS=2229
60.757099	3571.439941
67.453102	4248.390137
70.995697	63345.371094
72.008698	180741.703125
79.519997	3880.919922
88.022301	45836.980469
114.933899	3713.419922
114.985603	109065.101562
132.012299	128416.0
134.027893	71089.101562
134.3741	3826.629883
145.776505	3315.76001
148.176102	4178.149902
201.2892	7184.169922
202.8741	7145.379883
249.552399	4525.049805
267.046112	6342.52002
267.233795	5195.149902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117881
PEPMASS=267.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1728583 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117881
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117881
SCANS=2230
70.995697	68649.601562
72.008698	173652.09375
88.017303	4867.399902
88.022202	55174.460938
93.515701	4135.029785
114.977097	5411.069824
114.985603	108884.203125
116.995903	4012.070068
132.012299	125598.296875
134.027893	74779.351562
245.375397	3365.76001
267.231598	4693.02002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117884
PEPMASS=267.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1728583 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
INCHI=InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117884
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117884
SCANS=2231
52.306198	3669.580078
70.995697	67667.429688
72.008698	172285.0
85.9533	3561.199951
88.022301	45835.828125
114.977097	5182.379883
114.985603	112058.898438
132.012405	113845.703125
134.027893	83223.703125
142.9935	4647.950195
267.047485	5037.200195
267.233307	6959.470215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117885
PEPMASS=286.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Etodolac - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117885
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117885
SCANS=2232
57.319801	367565.59375
118.853699	363579.8125
124.678497	441752.59375
126.838203	385815.5
173.496094	2005120.0
182.098099	859167.125
183.105698	404569.59375
184.113205	1138538.0
185.084305	2801260.0
194.097397	1549272.0
195.104294	493905.59375
196.113602	1396280.0
197.120895	13136150.0
197.143097	605879.0
198.128098	1544935.0
200.296005	387439.1875
208.113205	760660.3125
210.128906	2109817.0
212.144501	106582096.0
212.169693	3352142.0
212.180298	2773825.0
224.146393	723724.0
242.155106	72198336.0
243.158401	454761.8125
286.145294	35210008.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117887
PEPMASS=286.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Etodolac - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117887
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117887
SCANS=2233
59.3736	561537.875
62.248299	512981.8125
123.818901	526551.375
126.337601	448004.90625
158.097397	621804.8125
173.490707	1020591.0
182.097702	994284.375
184.113007	1305008.0
185.084503	2521566.0
194.098297	941643.0
196.113297	1657398.0
197.120895	13700540.0
198.129807	1121916.0
202.101395	196.419998
208.114594	671052.875
210.128693	1443642.0
212.144501	105458800.0
212.180496	2790140.0
222.543594	447545.8125
224.145706	668510.1875
242.155106	81272568.0
242.198807	2301555.0
286.145203	42859840.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117890
PEPMASS=286.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Etodolac - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117890
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117890
SCANS=2234
68.941498	474568.8125
69.389801	432402.09375
83.244301	418073.40625
104.520798	470530.40625
130.293793	492651.09375
173.526794	809936.5
182.097198	1343196.0
184.113998	882275.6875
185.084305	2586286.0
194.098099	1520343.0
196.113495	2062992.0
197.120895	14164050.0
198.130905	849275.625
208.113907	795690.125
210.128601	1991179.0
212.144608	103303904.0
212.180496	2892912.0
214.161499	609367.3125
224.145798	536258.5
226.650894	498516.8125
242.155106	77945368.0
242.199097	2311597.0
286.145294	40381800.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117892
PEPMASS=286.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Etodolac - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117892
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117892
SCANS=2235
50.434898	21170.060547
59.013901	42411.300781
61.583698	19657.480469
62.500702	21884.0
62.860802	18541.310547
73.454498	20899.519531
87.164398	21007.369141
143.075302	44905.769531
144.082306	27654.949219
156.082199	30051.929688
157.089203	37288.929688
158.097198	111667.796875
167.074295	21995.359375
169.089706	82361.617188
170.097794	62589.800781
171.105499	29389.919922
173.519104	41879.21875
179.076096	42641.980469
181.090302	93327.539062
182.097595	432670.3125
183.105606	117396.703125
184.113098	546277.0
185.084595	1153966.0
185.121597	108863.5
186.092499	32922.359375
193.090897	31303.310547
194.097504	521309.1875
195.105103	103194.101562
196.113297	802615.6875
197.121002	5918835.0
197.143799	203962.0
197.153198	160448.796875
198.128693	630975.3125
208.113297	277615.09375
209.121307	71824.476562
210.128998	713213.625
211.137894	67272.007812
212.144501	41032000.0
212.169693	1264029.0
212.180496	1085562.0
213.147705	120538.601562
214.160294	146992.796875
224.144699	328228.59375
226.124298	46760.550781
227.133804	37739.980469
238.127396	32562.419922
242.155106	30154420.0
242.199005	822252.6875
243.159302	102893.0
256.134186	25869.109375
286.145294	15845600.0
287.149902	41236.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117894
PEPMASS=286.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Etodolac - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117894
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117894
SCANS=2236
59.845699	346332.8125
65.244202	426686.1875
75.4254	399249.09375
75.641998	396541.90625
173.493805	1168830.0
182.098099	721421.375
184.113602	932336.125
185.084503	2441075.0
194.097107	1269365.0
196.113098	1506757.0
197.120895	12376640.0
198.128906	1190679.0
210.129105	1612099.0
212.144501	83375552.0
212.169495	2910314.0
212.179794	2471032.0
224.145706	941823.875
242.154907	64443900.0
242.185699	2184280.0
242.199005	1743702.0
286.145203	30936790.0
286.1828	908967.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117896
PEPMASS=286.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Etodolac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117896
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117896
SCANS=2237
85.101097	306912.1875
89.756897	301657.3125
129.419098	289885.8125
173.493607	337058.8125
212.144501	8767496.0
242.155106	382003104.0
242.199203	10442550.0
243.158905	827226.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117899
PEPMASS=286.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Etodolac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117899
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117899
SCANS=2238
127.971397	379071.90625
148.367004	420913.59375
212.144699	8257823.0
242.155106	392629184.0
242.199295	10348030.0
243.158401	1214062.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117902
PEPMASS=286.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Etodolac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117902
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117902
SCANS=2239
87.228302	23544.400391
90.295303	21319.699219
129.496201	23200.990234
134.849396	25081.679688
196.113998	40607.558594
198.130005	27117.310547
210.128799	63611.320312
212.144608	4937447.0
212.180695	141034.59375
224.146896	50248.75
238.127396	50022.449219
241.049393	48571.859375
242.154907	122845696.0
242.199005	3336754.0
243.160706	53947.269531
243.270203	47783.621094
256.135193	65690.992188
286.145294	21937230.0
287.148285	576753.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117904
PEPMASS=286.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Etodolac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117904
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117904
SCANS=2240
82.498398	414825.90625
122.0205	496365.6875
146.258499	367844.1875
149.282501	427182.5
173.496506	2423792.0
184.544907	400661.59375
212.144608	5040939.0
242.155106	271996800.0
242.199203	7478191.0
243.158997	556378.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117906
PEPMASS=286.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Etodolac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117906
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117906
SCANS=2241
77.759399	276130.90625
123.0084	272592.59375
160.915298	296296.0
173.494995	602337.3125
202.101196	368.649994
212.144394	3180878.0
231.141403	280982.59375
242.155106	177115200.0
242.199203	4526622.0
243.158096	1106300.0
256.888092	273501.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117908
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Etodolac - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117908
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117908
SCANS=2242
51.5895	352710.90625
58.048901	352839.09375
74.411301	343893.40625
83.100304	338738.1875
157.088196	397744.09375
158.097702	353668.8125
182.097107	1421017.0
184.112595	1702084.0
185.084396	3726853.0
194.097305	1765317.0
195.106903	408898.5
196.113007	2724201.0
197.121002	20129990.0
198.127594	1794360.0
201.288803	407664.6875
206.031097	361908.09375
208.1138	1036063.0
210.128906	2579954.0
212.144394	145436000.0
213.147797	4224306.0
214.160004	535192.0
224.144196	1209631.0
238.121796	342196.5
242.1548	123491800.0
243.158203	2791230.0
271.896301	427033.90625
286.144806	65396528.0
287.149109	1416725.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117909
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Etodolac - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117909
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117909
SCANS=2243
59.013802	592583.875
79.680702	445913.09375
158.097702	672473.125
170.097702	377752.0
173.509094	727887.0
182.097198	1333352.0
183.105103	413814.90625
184.112503	1507567.0
185.084503	3678515.0
194.097107	1684198.0
196.113297	2625548.0
197.120895	19869360.0
198.128494	1944026.0
201.2892	737532.875
202.872406	850197.625
208.113205	1038022.0
210.128494	3112597.0
212.144394	142470400.0
213.147507	2626539.0
214.160797	519643.09375
224.144104	1012632.0
242.154907	113076400.0
243.157898	2080792.0
286.144897	60770540.0
287.14801	1415541.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117911
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Etodolac - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117911
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117911
SCANS=2244
50.618198	278600.0
52.077599	306181.09375
59.013901	712923.3125
60.908699	310852.59375
62.9711	319267.0
66.175499	286170.59375
70.647003	280151.6875
73.547798	326418.1875
117.078796	306896.6875
169.088806	419448.5
173.483093	1061568.0
182.097107	1273953.0
184.112595	1447900.0
185.084503	2910867.0
194.097198	1844998.0
196.113007	2464195.0
197.121002	16340710.0
198.128296	1507564.0
202.873306	584442.625
208.114395	603450.1875
210.128998	2558466.0
212.144394	122609800.0
213.147797	2446726.0
224.144196	764409.0
242.1548	100385200.0
243.158096	2238726.0
286.144897	52844288.0
287.14801	1319792.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117914
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Etodolac - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117914
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117914
SCANS=2245
59.013901	594921.125
91.940498	406360.3125
108.752998	417724.90625
110.047997	337092.6875
173.506897	731868.125
182.097	992598.875
184.112793	1204500.0
185.084305	2917207.0
194.097198	1506887.0
194.116104	416189.90625
196.113007	2177325.0
197.120895	16991960.0
198.128906	1671564.0
202.873901	465286.5
208.113007	1019882.0
210.128799	2802997.0
212.144394	134625104.0
213.1474	2566303.0
214.159302	614912.3125
224.143707	1209108.0
242.154694	126337000.0
243.157593	2716052.0
286.144806	69200976.0
287.146515	1253155.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117916
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Etodolac - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117916
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117916
SCANS=2246
59.0135	967897.875
64.2575	324607.09375
158.097397	398025.3125
173.505295	1108188.0
182.097504	1115005.0
184.112305	1263171.0
185.084305	2829258.0
190.7229	383527.6875
194.097198	1157388.0
196.113007	1776363.0
197.120895	16350320.0
198.127899	1452505.0
201.288498	660740.5
202.873703	445987.3125
208.113403	734633.875
210.128601	1982065.0
212.144394	117791504.0
213.147293	2240170.0
224.144104	767416.0
242.154694	104253400.0
243.157806	1818783.0
286.144806	55316392.0
287.148987	1211126.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117918
PEPMASS=286.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Etodolac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117918
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117918
SCANS=2247
94.383698	404471.5
96.108597	392150.1875
173.506393	831311.0
201.073105	584067.875
201.291107	754704.5
202.871796	821881.3125
212.144608	7217290.0
216.528702	425747.40625
242.154694	432177216.0
243.158005	10414810.0
243.188797	787541.375
249.943695	440938.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117920
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Etodolac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117920
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117920
SCANS=2248
80.842697	399443.40625
87.946999	360824.3125
90.7351	329507.09375
97.190804	323158.40625
107.680702	359349.0
173.482895	1017238.0
201.288605	587077.625
202.873993	836027.6875
212.144501	9912084.0
230.885498	371542.40625
241.118393	682025.3125
242.1548	507078592.0
243.157898	11360090.0
243.189407	564779.625
243.199097	735243.1875
257.117493	361210.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117922
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Etodolac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117922
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117922
SCANS=2249
102.049004	410157.90625
173.506104	893717.875
201.071899	528648.625
212.144501	6962954.0
242.1548	427115808.0
243.158005	11168300.0
282.549194	419128.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117925
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Etodolac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117925
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117925
SCANS=2250
148.706604	309030.6875
173.483704	1046861.0
176.307693	282445.3125
201.070694	452054.40625
201.289795	650333.1875
202.872406	803505.875
212.144196	8088447.0
213.149399	372177.1875
241.1194	712271.8125
242.154694	424953888.0
243.158096	8886527.0
243.190002	347439.8125
243.194397	480053.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117927
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Etodolac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCc1cccc2c1[nH]c3c2CCOC3(CC)CC(=O)O
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117927
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117927
SCANS=2251
83.574303	293725.09375
96.0541	296794.09375
132.809799	358894.09375
139.093399	401051.09375
173.482895	1032396.0
201.289001	896496.875
202.874405	1235776.0
212.144608	8845510.0
213.148697	411207.5
241.118698	963672.625
242.154694	454673984.0
243.158005	10895040.0
243.196701	730179.375
284.443604	363294.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117929
PEPMASS=322.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gliclazide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117929
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117929
SCANS=2252
55.6082	238555.0
61.970402	920540.125
61.9739	469350.5
63.5714	231573.5
63.962299	723289.375
68.602402	233218.296875
77.965698	528280.5
78.973198	3174100.0
79.980904	4835636.0
91.020798	243996.703125
105.058403	512184.59375
106.066002	31156820.0
106.074898	2696362.0
106.079002	1021618.0
107.050499	611193.125
122.061401	568193.375
170.028	138967808.0
170.045898	6545862.0
170.053406	4452562.0
171.031799	579526.625
173.498703	1058541.0
322.123413	16562800.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117931
PEPMASS=322.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gliclazide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117931
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117931
SCANS=2253
60.229698	224954.40625
61.970402	1238045.0
63.962299	754082.3125
68.694603	213532.296875
77.965698	520255.8125
78.973297	3989779.0
79.981003	6352043.0
79.9869	863114.875
105.058998	578628.8125
106.066002	36702740.0
106.074997	3105525.0
106.079002	1403262.0
107.049896	773192.3125
107.057503	249775.0
109.072899	269411.8125
122.060997	712669.125
170.028107	180610400.0
170.045898	8667884.0
170.053406	5775288.0
171.031693	599618.5
173.495407	594246.875
322.123505	21986590.0
323.128601	308892.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117933
PEPMASS=322.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gliclazide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117933
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117933
SCANS=2254
61.970402	1109020.0
61.9739	431257.59375
63.962502	684729.125
63.966099	235990.90625
77.965797	489433.40625
78.973297	3249399.0
79.980904	4880615.0
105.058098	671484.375
106.066002	32037900.0
106.074997	2621796.0
106.079002	1064379.0
107.050201	855399.625
122.061996	489308.90625
167.5065	254079.09375
170.028107	149043808.0
170.045898	6523533.0
170.053299	4596425.0
171.031097	668946.6875
282.506989	263221.6875
322.123413	17290330.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117935
PEPMASS=322.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gliclazide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117935
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117935
SCANS=2255
53.2477	296846.1875
58.298199	293831.40625
61.970402	940332.6875
61.973598	332389.0
63.962399	803098.875
77.965698	630123.375
78.973297	3139955.0
79.980904	4836537.0
79.9869	628355.375
87.495003	257365.796875
102.476402	252081.796875
104.050903	251273.203125
105.0588	290120.8125
106.066002	31823780.0
106.074898	2697022.0
106.079002	1254983.0
107.050003	738956.3125
112.399498	309526.0
122.061302	419841.09375
153.112793	302758.0
159.412903	287735.90625
170.028	168367696.0
170.045898	7910674.0
170.053299	5248565.0
171.032196	655220.8125
182.4673	316853.1875
322.123291	19536590.0
323.127411	338365.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117937
PEPMASS=322.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gliclazide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117937
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117937
SCANS=2256
54.3172	154175.90625
61.970402	653227.8125
63.962399	459706.90625
77.965599	391642.8125
78.973297	2168254.0
79.981003	3368027.0
90.767899	183130.90625
103.521004	144934.296875
105.058502	412232.3125
106.066002	20169120.0
106.074997	1703557.0
107.050499	399022.3125
122.061798	347663.5
127.762703	215380.59375
170.028	107282704.0
170.045898	4771333.0
170.053497	3431288.0
171.032104	487860.6875
209.669205	168948.796875
322.123291	13221080.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117939
PEPMASS=322.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gliclazide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117939
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117939
SCANS=2257
85.202904	174048.296875
86.584396	174532.40625
106.066002	3111227.0
114.8582	200229.203125
170.027893	229236192.0
171.031494	1272395.0
173.518402	711747.1875
236.687897	175314.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117941
PEPMASS=322.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gliclazide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117941
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117941
SCANS=2258
106.0662	1776889.0
170.028107	191661696.0
171.030899	1337777.0
173.4944	901080.125
296.305206	306769.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117943
PEPMASS=322.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gliclazide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117943
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117943
SCANS=2259
106.066101	1622903.0
143.005798	239919.90625
148.533005	260338.796875
170.028107	123357600.0
171.030304	423902.8125
173.495804	1085195.0
311.706909	274771.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117945
PEPMASS=322.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gliclazide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117945
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117945
SCANS=2260
89.125702	161134.796875
97.129097	197051.203125
106.066101	1117541.0
113.674004	156337.203125
122.141296	190722.296875
168.169495	182149.203125
170.028107	93658208.0
171.031097	547578.875
327.508301	177040.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117948
PEPMASS=322.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gliclazide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117948
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117948
SCANS=2261
88.688499	112264.101562
106.066101	374331.6875
114.059601	112681.898438
122.271004	119266.296875
145.654694	101616.101562
170.028	30293120.0
171.031998	196302.796875
173.515793	374094.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117951
PEPMASS=322.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gliclazide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117951
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117951
SCANS=2262
53.058701	8207.389648
58.725899	8513.339844
59.013699	21055.960938
61.970402	280961.90625
63.962299	272204.40625
68.152298	8859.269531
77.960999	12177.919922
77.965302	195152.40625
78.973198	1301643.0
79.980904	2134744.0
104.050301	43016.988281
105.051102	13138.200195
105.058296	250861.90625
105.766403	32778.488281
106.066002	13224160.0
106.3666	29439.25
107.050003	274992.1875
107.069504	167230.40625
122.060997	177355.796875
155.003998	20450.359375
155.017807	26532.539062
169.021698	14866.160156
169.296402	10564.660156
169.420197	130394.0
170.027802	51164900.0
170.638794	124829.703125
170.764801	13298.650391
171.030594	702648.3125
322.125702	17034.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117953
PEPMASS=322.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gliclazide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117953
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117953
SCANS=2263
61.970699	145688.40625
77.965797	188970.90625
78.973396	862744.6875
79.981102	1475467.0
82.678299	129813.703125
92.5028	151832.90625
105.057999	256766.5
106.057999	349613.0
106.066299	9017422.0
170.028198	46514920.0
171.031006	702865.3125
201.071793	162309.703125
201.288605	344920.0
202.871994	280819.40625
212.144699	666486.125
242.154404	457808.09375
267.25061	159030.0
286.145508	673812.125
322.122711	9650867.0
323.122894	302970.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117956
PEPMASS=322.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gliclazide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117956
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117956
SCANS=2264
53.1371	7484.22998
59.014	12834.540039
61.970501	96356.632812
63.962299	77836.273438
69.164398	7575.100098
73.494904	8116.899902
77.965401	62582.828125
78.973297	390418.5
79.981003	664527.875
81.190903	8746.200195
105.058296	80727.203125
106.066101	4146099.0
106.368599	11055.669922
107.050301	85355.523438
107.069504	60186.5
109.112999	8535.280273
122.060997	59437.0
169.417999	44869.5
170.028	17163590.0
170.641403	47714.089844
171.030899	267456.6875
173.481995	16103.200195
197.120895	37815.070312
201.287994	15234.820312
202.875	12033.830078
212.144608	410824.59375
213.148193	14058.549805
237.755493	8639.629883
242.154907	316695.3125
243.158401	13364.389648
286.144897	397512.0
287.14801	17014.349609
322.123108	2321399.0
323.126587	92186.21875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117963
PEPMASS=322.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gliclazide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
INCHI=InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
INCHIAUX=BOVGTQGAOIONJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117963
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117963
SCANS=2265
83.467598	8697.5
106.066299	225075.09375
128.790695	7966.580078
135.834503	9735.049805
155.005402	8720.580078
164.561798	7728.629883
169.418396	27441.849609
170.028107	15649460.0
170.641205	29850.210938
171.030899	228069.703125
201.287994	24712.5
202.873596	20346.949219
211.4048	8897.169922
286.144806	1778729.0
287.148102	89283.453125
323.125702	66410.34375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117965
PEPMASS=330.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Nizatidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117965
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117965
SCANS=2266
54.541401	13573.780273
55.0299	376720.1875
55.033298	76011.390625
56.980202	223186.90625
56.983799	40293.789062
57.975498	720377.1875
57.979099	125707.601562
57.980999	29733.269531
60.005199	85019.296875
60.0089	2356756.0
60.012699	416268.6875
60.014599	89183.1875
63.944698	19294.900391
65.942497	19759.560547
67.030098	36978.050781
67.033798	18611.710938
69.009102	90525.648438
85.004097	66361.671875
92.025398	21617.789062
96.999001	47962.410156
98.006699	103235.898438
101.960197	124840.796875
102.968697	33400.109375
103.931999	25975.900391
106.040604	60353.421875
106.047699	16281.25
108.999397	33086.28125
109.028603	15321.129883
110.006897	1550187.0
110.016296	122902.601562
110.0205	49627.320312
116.046402	2820628.0
116.056602	202525.90625
116.060997	96496.273438
141.049103	324102.0
141.979004	838492.125
141.992401	38176.390625
142.062103	6770379.0
142.075806	388864.59375
142.081497	216346.59375
142.986801	11721680.0
143.000595	653213.125
143.006393	382077.6875
143.991196	48285.179688
144.005798	18322.980469
145.966904	15729.730469
147.921494	45447.199219
153.048996	68828.179688
153.785507	18824.320312
173.496902	62706.570312
178.948807	13739.490234
187.036896	9923576.0
187.057495	394136.5
187.065796	311872.90625
188.039001	48082.589844
294.786987	16368.879883
329.877686	16750.230469
330.106812	378194.8125
335.172699	16314.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117967
PEPMASS=330.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Nizatidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117967
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117967
SCANS=2267
53.3237	72193.90625
55.0299	747454.6875
55.033298	131005.601562
56.980202	347307.0
57.751301	85274.203125
57.975498	1373702.0
57.979099	269180.40625
60.008801	4239172.0
60.012699	735516.8125
62.064999	72858.90625
64.362297	74024.796875
69.0093	211333.296875
81.477699	79303.078125
85.004501	126182.203125
98.007401	173829.5
101.960999	159232.296875
106.041	77112.171875
106.342003	74762.6875
110.006798	2742301.0
116.046402	4850958.0
116.056396	347828.40625
130.954498	80200.359375
141.048904	603830.5
141.979004	1834215.0
142.061996	13900210.0
142.075699	808496.875
142.081406	412166.90625
142.986694	23018160.0
143.000504	1265552.0
143.006393	790547.3125
143.990204	95066.9375
144.400803	95932.023438
153.049896	93306.046875
153.673996	90437.21875
187.036896	19344950.0
187.057495	753382.8125
187.065704	603532.125
188.037994	104050.898438
258.423706	108878.5
330.10611	861222.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117969
PEPMASS=330.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Nizatidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117969
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117969
SCANS=2268
55.0299	760479.3125
56.980202	412814.09375
57.975498	1406760.0
57.979	261782.0
58.2855	118863.898438
60.0089	4199128.0
60.012699	778372.125
63.624802	126793.796875
69.009499	196467.203125
85.004501	198244.59375
96.999397	125885.101562
98.006798	381783.5
101.9608	215338.296875
110.006897	3053043.0
116.046402	5974790.0
116.056503	442826.6875
118.530602	116699.601562
123.025497	121398.0
141.048996	559891.875
141.979004	2015291.0
142.062103	15843310.0
142.075897	980856.875
142.081406	460564.6875
142.986801	26209910.0
143.000595	1534860.0
143.0065	912200.125
143.067307	124337.898438
143.990799	113869.796875
153.049606	129418.5
173.495605	332286.5
179.696396	112800.703125
185.560806	106683.5
187.036896	23799490.0
187.057602	991805.3125
187.065796	767089.3125
188.041107	241206.0
330.106598	1011969.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117971
PEPMASS=330.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Nizatidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117971
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117971
SCANS=2269
55.029999	664098.375
56.980301	293727.90625
57.975498	1231384.0
60.0089	3899016.0
60.012699	680114.875
63.7453	121960.101562
67.951202	122408.898438
69.009499	158816.296875
80.962097	112626.703125
85.004402	166758.796875
98.007401	150008.5
110.006798	2598071.0
116.046402	4986790.0
116.056602	358417.0
141.049301	549176.5
141.979004	1636107.0
142.062103	13271060.0
142.075806	774274.1875
142.081802	377504.5
142.986801	21190240.0
143.000595	1195415.0
143.0065	723643.1875
151.787506	124150.0
187.036896	19913550.0
187.057495	774814.375
187.065704	627380.0
188.038498	116954.5
330.10611	773235.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117973
PEPMASS=330.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Nizatidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117973
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117973
SCANS=2270
55.0298	425281.3125
56.980499	164295.703125
57.975399	900889.375
57.979	174197.0
58.887798	103908.203125
60.0089	2519276.0
60.012699	492149.09375
69.009399	106323.601562
84.040703	88673.117188
85.004601	159329.296875
87.753098	93539.132812
101.960403	138194.0
105.222298	111515.703125
106.041901	105403.398438
110.006897	1822156.0
116.046402	3363026.0
116.056503	260665.40625
141.049301	459930.1875
141.061203	112806.398438
141.979095	1025021.0
141.992401	198531.09375
142.062103	9125507.0
142.075806	492114.59375
142.081802	284881.1875
142.986694	14806740.0
143.000504	847886.8125
143.0065	504642.3125
163.131195	93326.09375
186.455307	99967.476562
187.036896	13781790.0
187.057602	585386.875
187.066193	437919.6875
203.935501	94484.703125
249.405304	89424.796875
249.474792	105434.101562
311.846588	94891.632812
330.106689	530761.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117975
PEPMASS=330.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Nizatidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117975
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117975
SCANS=2271
90.092903	9866.379883
100.080299	10243.570312
105.424698	12574.25
106.041298	22159.880859
110.006897	86628.070312
110.014801	25741.0
116.046303	887374.125
116.056503	74343.601562
122.036598	17922.669922
124.0522	26292.330078
132.499893	14637.240234
141.0495	36470.058594
141.978806	86653.976562
142.061905	19741290.0
142.075806	1263306.0
142.081497	639906.125
142.986603	1628359.0
143.000397	104282.703125
143.065994	36220.371094
143.995193	20710.050781
147.921295	20063.880859
153.049301	25554.689453
187.036804	15574140.0
187.057404	706125.875
187.065796	495955.0
188.040405	27476.630859
193.925598	28141.779297
261.915314	64359.628906
265.078003	20519.009766
278.109802	30245.609375
296.119202	277890.59375
331.109192	541414.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117978
PEPMASS=330.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Nizatidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117978
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117978
SCANS=2272
88.408897	84344.257812
116.046204	934668.625
120.245598	106011.398438
142.061996	24746950.0
142.075897	1563376.0
142.081604	802764.375
142.986801	1219013.0
148.029694	102944.203125
156.759598	129120.0
173.518799	528413.625
187.036896	18060310.0
187.057602	820609.5
187.065796	500573.8125
202.101303	493.040009
202.111206	283651.0
227.319702	130004.898438
245.667297	139019.40625
261.915497	289778.90625
296.11969	381647.40625
337.861694	156723.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117980
PEPMASS=330.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Nizatidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117980
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117980
SCANS=2273
85.6278	53257.808594
98.651604	58322.960938
115.995399	55268.0
116.046303	318824.09375
116.0541	64736.390625
119.501099	73674.882812
126.635399	70940.046875
142.061996	7514295.0
142.075897	476950.5
142.986694	368117.8125
180.294907	94789.390625
187.036896	4972381.0
187.057007	179140.09375
202.102097	499.649994
261.914307	250024.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117981
PEPMASS=330.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Nizatidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117981
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117981
SCANS=2274
92.408798	22754.289062
101.068901	35742.210938
107.501503	26521.230469
116.0466	50889.078125
117.963402	31809.449219
142.061905	1219167.0
142.987503	71014.726562
161.179703	47735.429688
164.338898	37531.75
187.036896	778808.8125
189.952499	38874.949219
193.927505	86079.976562
202.101898	599.679993
209.120697	41561.660156
261.91391	209985.0
285.912598	82516.632812
295.003906	41402.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117983
PEPMASS=330.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Nizatidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117983
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117983
SCANS=2275
50.435299	172308.203125
51.726002	151059.796875
55.0299	1493207.0
56.980301	685077.0
57.975498	2375224.0
60.008801	9488691.0
64.952599	176813.90625
69.009003	496903.40625
81.2369	152019.5
85.003998	252117.90625
92.0252	183580.296875
93.780998	175349.09375
98.006897	428442.0
101.960403	490924.90625
109.999199	290659.0
110.006897	5583529.0
116.046402	10726530.0
141.048996	1161938.0
141.978897	2990059.0
142.061996	24641420.0
142.986694	48259712.0
143.065002	241046.203125
143.989594	647975.625
144.244705	166491.5
153.049896	228286.296875
173.505997	306480.90625
181.4814	181263.703125
186.640701	179580.0
187.036804	41672340.0
187.748505	164166.296875
188.038895	884567.3125
201.069794	255000.703125
201.288696	293429.5
202.873795	267654.8125
271.07901	175316.90625
281.392303	205713.59375
330.106689	2418874.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117986
PEPMASS=330.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Nizatidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117986
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117986
SCANS=2276
55.0299	1600848.0
55.319801	136873.203125
56.980202	632590.1875
57.975498	2341243.0
60.008801	9183013.0
61.328999	131389.59375
67.030098	211604.09375
69.009399	301765.6875
70.029503	131647.0
73.076302	135950.796875
76.8293	124348.898438
85.004097	414690.5
86.041397	126950.601562
96.215897	125931.0
96.998901	204709.5
98.006699	413832.40625
99.019997	144972.59375
101.960098	482195.1875
102.967499	130199.203125
106.041199	183515.5
108.998901	126571.0
110.006897	6290241.0
116.046402	11069740.0
129.643906	122017.601562
141.048996	1210454.0
141.978897	3540470.0
142.061996	26080850.0
142.986694	47894688.0
143.065308	361376.8125
143.991196	479181.5
153.049606	392806.5
187.036804	46286240.0
188.038895	736593.3125
201.069901	172294.40625
201.2883	343826.1875
202.873795	317530.40625
223.524002	135703.09375
265.32019	128124.796875
330.106812	2690911.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117988
PEPMASS=330.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Nizatidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117988
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117988
SCANS=2277
55.0299	1677856.0
56.980202	574439.6875
57.972698	177465.09375
57.975498	2808410.0
60.0089	10732460.0
69.009201	647018.875
70.818802	162357.09375
85.003998	611128.625
90.230499	155939.203125
98.006599	514225.6875
101.960098	640394.8125
102.968002	346207.59375
106.0411	252882.703125
110.006897	6853053.0
111.640503	153864.703125
116.046402	12344840.0
141.049194	1199225.0
141.978897	3433548.0
142.061996	31465250.0
142.986694	52323128.0
143.992706	305077.8125
153.049606	281596.40625
187.036804	51722160.0
188.039093	827160.3125
201.290802	304403.1875
202.873795	337252.09375
297.847809	183362.203125
320.535187	203632.203125
330.106903	2662278.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117990
PEPMASS=330.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Nizatidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117990
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117990
SCANS=2278
55.029999	1620927.0
56.980202	809607.375
57.975498	2416284.0
60.008801	8484607.0
66.407501	152631.0
69.0093	443861.59375
73.991898	158559.203125
85.004303	257623.5
91.751297	164808.0
98.0065	431990.8125
101.9608	288722.3125
102.968498	253411.90625
106.0411	295121.40625
110.007004	5002583.0
116.046402	10749410.0
141.049194	1114913.0
141.978897	3103175.0
142.061996	23683710.0
142.986694	44028608.0
143.065308	290515.3125
143.988205	256844.203125
153.049896	432115.8125
164.270798	207014.09375
187.036804	42298608.0
188.039093	779229.1875
201.290207	273334.6875
304.041504	207279.59375
304.091309	163007.59375
330.106812	2261260.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117992
PEPMASS=330.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Nizatidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117992
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117992
SCANS=2279
55.0299	1586807.0
56.980202	604308.5
57.975498	2078897.0
60.008801	8346154.0
60.162102	151664.0
63.544102	143802.5
68.315903	162522.09375
69.009201	411271.0
71.247398	154541.90625
81.2752	160055.90625
85.004204	407386.3125
98.006699	427966.8125
101.960403	331317.8125
106.041496	176102.0
109.027802	159990.59375
109.999199	228048.296875
110.006897	5154182.0
116.046303	10622640.0
141.048996	1148839.0
141.979004	2856388.0
142.061996	23156620.0
142.986694	42357752.0
143.065094	251459.296875
143.989899	478728.40625
153.050003	183202.90625
178.332794	155957.0
187.036804	42047128.0
188.038605	796059.5
201.071594	212934.5
201.290298	308162.1875
202.871597	315588.5
330.106812	2510837.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117994
PEPMASS=330.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Nizatidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117994
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117994
SCANS=2280
110.007301	174351.59375
116.046303	2368408.0
142.062103	56998432.0
142.975204	141797.90625
142.986694	2716895.0
143.065002	608748.5
187.036804	40810300.0
188.038696	744630.125
201.071106	192506.296875
201.288895	247131.40625
202.872101	210302.796875
222.664398	182726.90625
296.119904	703280.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117996
PEPMASS=330.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Nizatidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117996
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117996
SCANS=2281
94.610603	66653.851562
109.027298	70949.273438
110.007599	92880.40625
115.315399	88526.5
116.046402	2216649.0
116.445396	90310.960938
137.755005	99735.023438
141.597504	120082.101562
142.062103	49795780.0
142.986801	2421098.0
143.065308	397386.09375
187.036804	36004260.0
187.3992	105375.601562
188.039307	584393.625
201.289902	341625.6875
202.872299	314632.90625
296.11911	757222.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006117998
PEPMASS=330.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Nizatidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006117998
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006117998
SCANS=2282
116.046303	2748748.0
138.2621	129804.296875
141.596802	149032.703125
142.062103	59183420.0
142.986694	3148149.0
143.065201	675705.875
187.036804	41766460.0
188.039093	870694.125
201.071396	306741.40625
201.291	330970.3125
202.871002	395537.09375
240.858002	161654.09375
296.119202	897771.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118000
PEPMASS=330.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Nizatidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118000
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118000
SCANS=2283
88.9049	60331.019531
92.311401	69858.703125
97.387299	61477.738281
101.074402	79506.539062
116.020103	90393.546875
116.037498	169307.796875
116.046402	2216804.0
129.843399	81748.390625
142.061996	53717392.0
142.986603	2579207.0
143.065094	612413.625
173.484604	262997.6875
187.036804	38504240.0
188.039398	704893.625
201.290695	213461.5
201.792892	147141.0
202.871994	200626.0
208.346802	109509.0
220.530197	106761.898438
271.675507	122162.398438
296.118988	696691.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118002
PEPMASS=330.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Nizatidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
INCHIAUX=SGXXNSQHWDMGGP-IZZDOVSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118002
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118002
SCANS=2284
92.345703	117354.898438
110.0065	156045.59375
116.046402	2439531.0
142.062103	55181720.0
142.974792	158968.796875
142.986801	2317648.0
143.065399	506367.5
187.036804	38874800.0
188.039398	977417.5
201.288803	563761.625
202.873306	496722.59375
296.119202	866764.1875
321.070496	175587.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118004
PEPMASS=335.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acebutolol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118004
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118004
SCANS=2285
52.8904	7223.319824
52.964001	7640.430176
55.5541	7300.049805
58.876598	7335.279785
59.013802	27810.300781
78.034798	65311.769531
92.050697	17658.910156
92.387703	7930.290039
106.029701	194227.203125
106.038597	16035.280273
107.038101	9264.709961
120.045799	15450.759766
132.877502	8967.219727
133.017395	19326.910156
133.065903	46972.339844
134.024704	1599423.0
134.037399	99694.398438
134.042694	52179.878906
139.333298	9052.620117
148.040298	55432.441406
149.048203	329241.1875
149.062607	17026.320312
161.060806	183893.0
175.076508	1141102.0
175.095001	54174.800781
175.102997	37029.199219
176.035202	12713020.0
176.054001	592981.375
176.061905	394117.8125
177.038605	92334.953125
178.088898	11962.280273
218.081696	7958.939941
219.090302	4295974.0
219.116394	140819.90625
219.127502	110586.5
220.097305	204527.40625
234.113602	148106.203125
300.334015	8096.890137
335.19809	1836934.0
335.270691	46427.839844
336.202209	21682.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118007
PEPMASS=335.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acebutolol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118007
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118007
SCANS=2286
59.013802	26735.410156
59.0168	7944.890137
78.034698	73265.523438
92.050697	14870.629883
106.029602	204782.90625
106.038498	14518.120117
106.338203	9326.969727
113.233002	7455.560059
119.487801	7790.839844
120.045197	24609.259766
133.017395	18083.359375
133.065704	49882.289062
134.024597	1547907.0
134.037292	98567.539062
134.042694	47359.238281
137.639893	8508.150391
148.040298	54439.671875
149.048004	324818.3125
149.062393	18923.570312
161.060699	185864.703125
161.076904	9888.790039
175.076401	1047105.0
175.094696	46605.558594
175.102493	34483.121094
176.035095	12016200.0
176.053802	541017.625
176.061707	377811.40625
177.038406	81288.632812
192.103607	10651.860352
219.090195	4031027.0
219.116302	127896.5
220.097	203175.203125
234.113403	116340.898438
335.197906	1777014.0
335.269287	45002.160156
336.200989	26576.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118009
PEPMASS=335.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acebutolol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118009
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118009
SCANS=2287
58.1306	8169.140137
59.013699	29842.160156
78.034798	69422.90625
78.747398	9058.629883
91.917503	8447.929688
92.0504	18957.490234
105.196503	8693.120117
106.029602	181673.296875
106.038597	11960.790039
120.045998	14777.19043
133.017197	18473.539062
133.065598	51593.0
134.024597	1562628.0
134.037399	89867.5625
134.042496	52522.660156
135.029007	8272.30957
148.040405	58116.890625
149.048004	308024.8125
149.062607	14631.959961
161.060699	170993.40625
175.076401	1002716.0
175.094894	43937.539062
175.102997	27766.550781
176.035095	12031750.0
176.053894	531170.8125
176.061798	380344.5
177.038406	72464.84375
192.104294	15705.700195
196.655807	9381.620117
219.090195	4257587.0
219.116302	132526.40625
219.127396	106635.398438
220.097107	210969.203125
234.113602	149214.296875
277.578705	8405.870117
335.197906	1816373.0
335.269409	45106.988281
336.19989	19443.029297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118012
PEPMASS=335.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acebutolol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118012
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118012
SCANS=2288
59.013699	27417.810547
59.016602	9783.160156
66.569199	8084.819824
78.034798	57457.011719
92.050697	15766.089844
102.609901	8538.620117
106.029602	160343.703125
120.045502	13140.55957
126.599503	8606.05957
133.017593	17521.359375
133.065598	39840.699219
134.024597	1352222.0
134.037292	83125.953125
134.042496	46479.28125
139.185196	8062.390137
148.040298	47764.390625
149.048004	236414.09375
161.060699	146165.5
175.076294	758720.375
175.094803	31106.119141
175.103104	24760.859375
176.035095	10027890.0
176.053802	449174.8125
176.061798	313193.59375
176.724899	9050.280273
177.038498	61770.160156
178.088501	14456.089844
181.602203	9726.179688
192.104294	10843.070312
193.277298	8720.519531
219.090103	3591832.0
219.116104	112765.796875
220.096893	172051.703125
234.113495	117284.5
246.069305	8765.530273
250.4216	8626.339844
312.642303	9254.75
335.197906	1559153.0
336.19931	21873.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118015
PEPMASS=335.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acebutolol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118015
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118015
SCANS=2289
59.013901	18488.240234
59.016701	9280.219727
78.034698	52995.769531
106.029602	138168.40625
120.045601	12136.55957
133.017303	8627.94043
133.065704	37105.578125
134.024597	1117256.0
134.037292	67755.328125
134.042694	35822.171875
136.670395	7764.580078
148.011398	8006.209961
148.040207	34315.820312
148.052002	9408.099609
149.048004	208785.203125
161.060699	136417.90625
175.076294	694543.125
175.094894	29528.669922
175.103104	24916.939453
176.035095	8603110.0
176.053894	374586.09375
176.061798	270366.90625
177.038696	60842.28125
182.850494	8432.379883
219.090103	2799084.0
219.116196	86157.960938
219.127396	71011.0
220.097107	127870.203125
234.113602	104011.703125
335.197815	1256513.0
335.269409	31273.330078
336.200592	15240.530273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118017
PEPMASS=335.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acebutolol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118017
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118017
SCANS=2290
131.456299	5891.509766
134.025604	9456.519531
149.048401	34597.25
161.060806	55227.449219
163.064407	6071.100098
164.071396	32593.009766
167.431	7598.180176
174.092407	19118.089844
175.076401	644925.8125
175.0952	30274.759766
175.102493	24902.650391
176.035294	3099260.0
176.054092	156128.40625
176.061798	98770.40625
186.057693	10834.570312
191.095795	15980.459961
192.102997	68195.359375
193.109894	6324.819824
202.101395	372.700012
216.102997	20838.019531
219.090195	15817110.0
219.116104	625766.8125
219.126801	505640.5
220.098007	1288979.0
220.124496	51669.929688
220.135605	36267.789062
231.986099	7464.540039
234.113693	1992776.0
234.142303	82350.46875
234.154907	55963.949219
245.129898	8599.599609
247.145401	91804.648438
248.1297	13624.269531
265.155396	40128.859375
275.17691	45991.519531
291.1745	14586.459961
292.179901	65083.46875
305.191193	10327.19043
317.187592	146011.90625
335.19809	3102064.0
335.270599	80326.953125
336.201385	424836.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118020
PEPMASS=335.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acebutolol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118020
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118020
SCANS=2291
95.084198	4350.709961
96.594803	6459.540039
134.025497	8169.97998
146.800903	6904.379883
149.048096	26717.599609
161.060699	49917.351562
163.065796	7377.870117
164.071594	38396.441406
174.093094	10157.94043
175.076401	547067.125
175.095001	31867.710938
176.035202	2640307.0
176.054092	133012.296875
176.061707	77993.328125
186.057602	14444.69043
191.095795	18310.330078
192.102798	67487.632812
202.101501	298.929993
216.102798	30646.630859
219.090103	15639140.0
219.116104	613051.8125
219.126694	485904.8125
220.0979	1261361.0
220.135498	36922.148438
234.113602	1972009.0
234.154999	56031.039062
245.131393	13849.549805
247.145401	103408.101562
265.156586	38087.800781
275.177002	42751.140625
291.174103	14857.610352
292.180206	65462.121094
305.188812	13290.040039
317.1875	127432.203125
335.19809	1707822.0
336.201294	385805.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118022
PEPMASS=335.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acebutolol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118022
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118022
SCANS=2292
100.114502	5073.169922
101.336601	4675.0
104.655098	5148.589844
104.783798	5046.209961
113.797897	5567.439941
113.807198	5312.359863
149.048706	11683.44043
161.060501	30217.550781
164.071594	26530.519531
165.046997	8126.040039
173.498093	20097.929688
175.076294	374293.09375
176.035202	1628763.0
176.054001	79884.070312
176.061798	48570.390625
186.0569	10461.200195
192.102905	60874.429688
202.101501	349.290009
216.103699	17435.009766
219.090195	11504440.0
219.116104	428716.8125
219.126907	331192.59375
220.0979	937134.8125
220.135193	26415.669922
234.113602	1476720.0
234.154495	42119.390625
245.130707	10496.240234
247.145203	71480.4375
248.129105	10583.080078
265.156586	30295.050781
275.17691	31510.330078
291.173798	12309.05957
292.178986	48463.300781
293.188599	9770.700195
305.190704	15422.080078
317.1875	87484.226562
335.198212	425597.90625
336.201111	275360.6875
338.410492	8670.05957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118025
PEPMASS=335.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acebutolol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118025
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118025
SCANS=2293
98.7901	4543.660156
112.986397	6836.069824
120.880203	5955.629883
133.704895	5943.450195
172.2173	6988.560059
174.093002	6595.549805
175.076294	121674.703125
176.035294	549478.875
192.104294	15610.339844
192.817505	8496.339844
198.935898	12533.610352
202.101807	424.73999
219.090195	4701625.0
219.116196	170505.796875
219.126907	144494.90625
220.097595	425660.3125
220.1362	12194.25
234.113693	609340.1875
247.144104	33439.140625
275.177307	13843.360352
292.180206	15422.44043
314.992615	9405.94043
317.186707	34763.308594
335.197815	38367.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118027
PEPMASS=335.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acebutolol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118027
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118027
SCANS=2294
134.753693	5910.77002
152.458298	6889.350098
175.076401	32259.789062
176.035294	122286.203125
198.937805	8060.009766
202.101898	572.380005
219.090195	1112516.0
219.115997	39345.199219
219.127396	31576.029297
220.097595	96855.828125
234.113602	140462.703125
241.403198	8434.629883
326.11969	9252.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118029
PEPMASS=335.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acebutolol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118029
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118029
SCANS=2295
59.717201	171798.09375
68.933197	167801.203125
72.945198	164927.09375
74.592697	181423.09375
78.034897	289245.09375
91.683296	156050.5
106.0298	1460341.0
133.065796	199849.40625
133.745605	200652.203125
134.024796	9870340.0
148.040298	384265.6875
149.048096	1718737.0
161.061005	842942.3125
171.884201	168016.796875
173.484207	394000.59375
175.076508	6556756.0
175.264008	154976.59375
176.035294	79513832.0
177.038406	1328834.0
180.962006	195384.09375
201.070007	205959.40625
201.289505	412145.3125
202.872894	368207.90625
219.089996	42852648.0
220.096298	2291688.0
227.077103	193836.296875
234.113297	1458449.0
335.197693	25643540.0
336.200195	920416.8125
341.531708	187007.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118032
PEPMASS=335.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acebutolol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118032
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118032
SCANS=2296
54.212002	188065.40625
76.941399	200748.09375
86.629402	229281.5
95.190903	175388.5
106.0299	1359069.0
117.102303	197659.59375
133.066299	268644.1875
134.024796	9143020.0
148.040207	499303.40625
149.048294	1776358.0
161.060806	1107288.0
173.504593	381834.59375
175.076401	7291557.0
176.035202	88420624.0
177.038605	1420846.0
189.243896	209407.796875
219.089905	35427140.0
219.139297	336706.90625
220.095795	2315073.0
234.113205	1148749.0
254.238602	242176.09375
304.109009	220588.90625
335.19751	18922890.0
336.200195	983274.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118034
PEPMASS=335.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acebutolol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118034
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118034
SCANS=2297
59.013802	256738.796875
78.035004	270874.90625
96.931099	186194.203125
106.0299	1256445.0
133.066498	232170.703125
134.024796	10560050.0
142.701797	202635.203125
148.040604	263911.0
149.048203	1940216.0
154.1922	187189.703125
161.061005	1041847.0
173.5047	281773.8125
175.076508	8011716.0
176.035202	89648224.0
177.038406	1497602.0
219.089905	36919472.0
220.096298	2298664.0
221.103897	208472.296875
234.113403	1395440.0
335.19751	20999970.0
336.201111	838913.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118036
PEPMASS=335.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acebutolol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118036
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118036
SCANS=2298
55.201199	187975.296875
78.034798	488238.59375
102.567398	191048.90625
106.029701	1285984.0
120.045197	261470.90625
134.024796	8296964.0
148.040802	289733.3125
149.048096	1521072.0
161.060898	920481.625
172.331406	197813.09375
175.076401	6840700.0
175.093796	325674.59375
176.035202	78715800.0
177.038605	1415734.0
198.042694	168948.796875
201.071503	170642.796875
219.089996	34039760.0
220.0961	2181852.0
221.532196	204741.796875
227.243301	185313.40625
234.113403	1221703.0
335.197693	19994910.0
336.200714	696643.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118038
PEPMASS=335.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acebutolol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118038
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118038
SCANS=2299
59.868099	133035.796875
78.0345	159382.09375
106.0298	940971.125
120.045097	220171.703125
133.065506	300357.09375
134.024796	6551395.0
135.027603	145370.0
148.040207	228297.59375
149.048294	1135238.0
161.061295	672082.875
175.076508	4539506.0
176.035202	55275072.0
177.038696	1176139.0
181.251205	151692.40625
201.289795	424565.3125
202.871307	351079.3125
219.089996	26438250.0
220.095795	1514184.0
234.113205	1016242.0
263.013885	144235.40625
313.978394	153822.296875
335.197601	13495890.0
336.2005	774911.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118040
PEPMASS=335.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acebutolol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118040
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118040
SCANS=2300
104.123703	68871.953125
106.453499	76264.34375
120.346901	75945.28125
126.160202	77781.34375
133.218704	92201.3125
149.048706	123276.5
153.803406	93568.140625
164.071793	196216.90625
170.914001	121645.296875
175.076508	2082596.0
175.752197	104110.898438
176.035294	8920027.0
185.508408	112678.796875
192.102798	330131.0
201.068893	123186.5
201.2892	271388.6875
202.872894	262061.5
210.501404	109010.898438
216.104294	177330.203125
218.1996	168842.703125
219.090195	87322872.0
219.986404	189644.5
220.097	8872152.0
221.101303	229751.703125
234.113693	11356750.0
235.117706	223853.59375
247.144501	446380.8125
248.131104	134161.5
265.156891	165818.203125
275.178009	258398.203125
292.178894	321809.3125
317.187897	863556.8125
335.1987	1340534.0
336.202087	816077.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118042
PEPMASS=335.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acebutolol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118042
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118042
SCANS=2301
104.738602	109819.601562
105.846298	109150.898438
124.8311	125124.398438
160.807404	139489.0
161.062103	142657.796875
164.071198	182597.09375
173.485001	242768.0
175.076401	2208643.0
176.035294	10997770.0
192.1035	401052.8125
201.289703	177578.796875
219.090103	111874096.0
220.096893	11317140.0
220.577698	149376.703125
221.101593	245241.703125
234.113602	14757410.0
235.118301	218476.5
247.145798	533438.875
265.157013	176508.0
275.176788	300106.59375
292.179993	459133.1875
317.188293	1096547.0
335.1987	1836605.0
336.201904	1117756.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118044
PEPMASS=335.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acebutolol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118044
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118044
SCANS=2302
99.311096	87030.929688
101.841797	91648.226562
116.013397	95249.453125
121.867104	105173.796875
147.569397	126068.796875
161.059402	135641.0
164.070206	228923.796875
173.506897	234660.40625
175.076294	2510586.0
176.035294	11231990.0
192.103394	325246.0
201.289902	362082.6875
202.873001	339736.8125
219.089996	113422096.0
220.096893	10471490.0
234.113495	15020730.0
235.116196	298309.5
247.144699	621042.1875
265.155914	277092.09375
275.175812	315691.0
292.179199	486716.3125
298.688599	137812.59375
317.1875	1151094.0
335.197815	1848764.0
336.200897	1379139.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118046
PEPMASS=335.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acebutolol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118046
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118046
SCANS=2303
104.700996	142126.09375
156.396698	181511.09375
166.332901	170243.296875
175.076294	1397211.0
176.035294	6609322.0
192.102493	237241.09375
201.071503	236062.296875
201.288498	483219.40625
202.873596	553935.0
219.089996	68841632.0
220.096603	6513725.0
234.113495	8922238.0
234.1409	294878.6875
235.117096	380623.3125
247.145706	381264.1875
265.156586	190538.5
292.179108	307100.6875
317.184113	455338.0
335.19809	848326.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118048
PEPMASS=335.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=acebutolol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118048
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118048
SCANS=2304
89.221497	74093.40625
91.4953	59706.28125
100.519203	70561.609375
173.484299	259603.59375
175.075897	643864.8125
176.035202	2718610.0
201.071106	206863.703125
219.089996	28873200.0
220.096893	3109531.0
234.113495	4022640.0
247.146301	198202.90625
254.620697	117680.398438
317.18689	338754.3125
335.198303	428812.5
339.739105	121308.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118050
PEPMASS=407.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cortisol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118050
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118050
SCANS=2305
61.9132	431498.0
97.065598	1170349.0
97.9076	447342.3125
101.090401	450502.3125
107.050003	1497902.0
111.124603	473045.3125
123.081497	1920909.0
125.060699	18370800.0
125.071999	1303372.0
125.104797	413248.3125
126.088402	449895.3125
135.082001	730571.875
137.061203	1058825.0
157.574905	432998.1875
161.062195	679230.8125
161.327393	422182.09375
173.497192	1921926.0
189.091904	8197403.0
220.697495	434097.1875
279.142609	512356.5
282.126404	17263170.0
297.149811	18063180.0
298.15271	614605.875
301.182587	677957.375
313.183411	983279.3125
315.160309	4548523.0
331.191711	64836448.0
332.195312	2990837.0
343.191315	1661479.0
361.201111	1240094.0
387.34259	441356.90625
407.20871	2211335.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118052
PEPMASS=407.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cortisol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118052
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118052
SCANS=2306
54.207298	378881.1875
56.462299	425341.8125
86.807602	418612.3125
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103.477997	524392.3125
104.251503	451621.6875
104.562897	428425.3125
104.666702	397533.8125
107.050102	1455472.0
111.822502	410280.6875
123.081596	1496533.0
125.0606	17351430.0
125.0718	1084336.0
126.065002	540026.3125
135.0439	542285.3125
135.081696	1155605.0
137.061203	983000.875
161.061798	602075.375
161.097595	532463.8125
173.061707	513232.8125
173.497101	1607914.0
174.069305	711881.8125
188.520798	424653.6875
189.091904	7953599.0
208.210602	401256.90625
279.140411	585023.8125
282.126404	17137810.0
288.70871	495262.09375
297.149811	18936070.0
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301.181396	833912.3125
313.182312	767453.375
315.159912	4621799.0
331.191711	69072240.0
332.195312	2569484.0
343.192108	1713662.0
361.203186	716847.8125
407.207489	3198223.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118054
PEPMASS=407.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cortisol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118054
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118054
SCANS=2307
84.966599	482727.6875
97.066002	861452.5
106.990799	452460.1875
107.050301	1664610.0
109.065697	890072.5
123.081497	1709790.0
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135.045502	639119.125
135.081604	1471204.0
137.060898	998127.875
152.722	464005.09375
161.097702	613255.0
174.069397	887511.625
189.092194	6907822.0
241.034103	470065.3125
254.789505	551190.875
279.139709	959979.125
282.126404	18163810.0
297.149994	16312870.0
298.150696	696799.375
301.1828	738746.625
313.1828	922880.625
315.160187	3066154.0
331.191895	67536256.0
332.195892	2182679.0
343.19281	2000495.0
361.201691	1224504.0
407.208313	2787126.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118056
PEPMASS=407.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cortisol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118056
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118056
SCANS=2308
60.731998	448748.8125
60.897499	419653.59375
63.732399	424159.8125
91.881401	536439.375
95.0504	568497.8125
97.066399	553109.125
107.050102	1877946.0
123.081596	1391419.0
125.060699	17531800.0
125.071701	1223518.0
135.081894	904789.875
137.061401	1102806.0
139.582596	432230.90625
139.829697	561852.625
161.097595	496631.90625
165.878601	470711.8125
173.519196	1391875.0
189.092102	7937618.0
279.141693	787610.1875
282.126495	15782220.0
283.130005	716122.0
297.149994	18408740.0
298.154694	785996.3125
301.181396	503749.5
313.183594	1176910.0
315.160797	3804411.0
331.191803	64989700.0
332.194885	2665662.0
343.192413	1434940.0
361.205109	1071002.0
407.20871	2450065.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118059
PEPMASS=407.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cortisol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118059
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118059
SCANS=2309
97.066101	636772.3125
104.563599	472190.59375
107.050102	1234591.0
113.259499	468651.3125
123.081902	878801.375
125.0606	11219230.0
125.071602	700923.625
135.082001	827130.8125
148.060104	427681.90625
174.068405	595987.0
189.091995	5843712.0
201.489899	455411.90625
282.126404	12662430.0
297.149811	12853360.0
298.155396	666874.5
301.181	463954.5
313.181702	966092.0
315.160706	3204233.0
331.191711	48535100.0
332.195099	1529929.0
343.19281	1368919.0
361.203491	658894.5
407.20871	2291670.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118061
PEPMASS=407.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cortisol - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118061
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118061
SCANS=2310
107.983002	218054.203125
112.6446	246585.296875
126.611504	324411.8125
133.2379	291541.59375
146.245407	350111.3125
173.498596	1631809.0
301.181213	3860977.0
329.178009	742169.125
331.191711	327472000.0
332.195312	14333360.0
343.192291	1833248.0
361.202698	27590410.0
362.204102	813127.875
407.730713	354135.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118063
PEPMASS=407.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cortisol - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118063
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118063
SCANS=2311
112.170998	327731.40625
115.746803	373902.40625
120.882896	392248.59375
123.127998	463459.8125
202.102203	470.820007
301.180786	3954930.0
331.191711	430007200.0
332.195312	17131410.0
343.191895	2435482.0
361.202698	36805800.0
362.206512	795018.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118065
PEPMASS=407.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cortisol - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118065
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118065
SCANS=2312
107.028999	324948.90625
155.954193	547490.875
173.518097	2330665.0
202.101898	382.5
219.425903	498940.40625
256.143188	534240.8125
290.036194	485271.0
301.181091	3399337.0
329.178101	697031.625
331.191803	320986400.0
332.195496	13566260.0
343.191193	1568723.0
361.202698	27172870.0
362.20871	775544.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118067
PEPMASS=407.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cortisol - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118067
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118067
SCANS=2313
109.018097	205802.203125
161.533997	281748.3125
202.101593	433.970001
228.413895	376027.1875
240.604904	319348.1875
261.311005	364247.59375
301.181305	1519997.0
329.178314	593300.3125
331.191803	205360896.0
332.195312	8231184.0
343.1922	1191523.0
361.202698	16763880.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118069
PEPMASS=407.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cortisol - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118069
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118069
SCANS=2314
108.627701	128857.703125
109.130402	131226.5
113.708702	154792.703125
114.6036	127475.203125
134.082199	153770.703125
150.132095	249613.296875
202.102295	464.0
301.180908	1099601.0
331.191803	84537968.0
332.195312	3802488.0
343.193787	419355.90625
361.202789	7260442.0
370.483307	220146.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118072
PEPMASS=421.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cortisol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118072
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118072
SCANS=2315
52.4034	11186.330078
53.6679	9732.349609
57.0345	31740.130859
57.975601	209730.796875
58.978802	10558.150391
59.013802	2865876.0
59.971298	29888.050781
60.0173	22645.919922
61.9883	40272.289062
63.435799	11380.700195
73.029503	61686.898438
79.055397	22961.339844
80.965401	24296.119141
84.021698	52953.25
85.029404	72175.75
87.045197	18186.919922
91.055397	13510.200195
95.050102	85047.992188
95.215401	9807.240234
97.058998	19981.359375
97.065697	273510.3125
107.050301	483413.6875
109.066002	95620.84375
110.037201	21933.380859
111.044998	14633.469727
121.065903	63495.359375
123.045403	54766.699219
123.081596	562035.875
124.084	11462.849609
125.060799	5741527.0
126.064201	135980.5
133.066101	38484.78125
133.992493	19518.099609
135.045197	115203.703125
135.081604	348078.59375
137.060806	165379.59375
137.097397	38939.480469
145.066101	43977.109375
147.081406	57622.980469
149.059006	14111.709961
156.058304	16629.220703
157.064804	16911.419922
159.045395	83043.25
159.080795	24456.699219
160.052597	36094.25
161.060898	179998.59375
161.097198	165883.0
163.076202	37117.230469
163.111404	18293.039062
165.091507	17570.259766
172.052307	17208.380859
173.061005	81111.023438
173.098099	23634.970703
174.068497	223368.296875
175.075897	93159.273438
177.091797	17333.109375
187.076996	14902.5
189.091995	2578189.0
190.095306	88556.898438
199.115402	16800.119141
209.095306	21575.789062
211.112305	18008.269531
213.127396	16091.410156
225.126907	20453.199219
227.108093	40868.730469
227.142899	20379.730469
229.158905	23626.390625
231.138504	32292.710938
241.122894	33840.269531
241.160004	20092.349609
251.146103	18170.900391
253.160004	26712.910156
257.15451	110969.398438
259.131592	14907.339844
267.139587	55987.089844
269.154602	131649.90625
271.167603	13926.839844
279.139008	282322.59375
280.14151	16840.25
281.117004	17611.789062
282.126007	7698412.0
283.129395	425018.8125
283.168488	42776.089844
285.18631	39227.988281
287.165314	121190.203125
295.134094	73203.59375
295.168213	17321.789062
297.149506	8477314.0
298.153107	503393.90625
301.180695	244220.296875
302.185211	16815.529297
311.165009	15074.160156
313.180786	845397.3125
314.185608	56920.078125
315.160095	2079193.0
316.163788	122795.0
325.182098	36010.828125
329.176605	26206.080078
329.529999	21591.890625
331.191193	27860360.0
332.194794	1847487.0
332.859589	17618.210938
343.191406	439541.59375
344.19519	33283.289062
361.201996	316702.59375
421.222412	100102.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118074
PEPMASS=421.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cortisol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118074
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118074
SCANS=2316
52.429401	10771.990234
57.9725	13190.580078
57.975601	249996.296875
58.978802	17517.800781
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59.971401	13955.799805
61.988201	20202.560547
70.070396	10700.429688
73.029503	21250.839844
77.774101	9689.410156
79.055298	11104.959961
80.964897	14631.360352
84.021599	40767.320312
85.029297	34933.128906
95.050102	45748.53125
97.065697	136457.796875
107.050301	264204.59375
108.021103	12075.209961
109.0298	11293.549805
109.065903	39063.691406
115.945	10378.969727
121.065804	34300.128906
123.045502	28605.189453
123.081596	304579.6875
125.060799	2867614.0
126.064301	52078.488281
133.066406	21690.839844
133.992401	18655.929688
135.045395	36841.828125
135.081604	185625.203125
137.060898	94060.4375
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145.065994	16960.490234
147.081406	36525.359375
152.661606	12162.959961
157.065506	12182.320312
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161.060806	74083.382812
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173.060593	38106.78125
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174.068497	105648.5
175.075699	43891.660156
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177.092407	15402.969727
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202.872803	27285.869141
225.126297	15891.339844
227.107803	35815.328125
231.138	14326.879883
241.122101	19543.089844
242.961105	14311.120117
253.161407	15369.30957
255.970001	12843.44043
257.15451	50592.261719
267.139191	30329.369141
269.15451	63786.949219
279.138794	139212.5
282.126099	4116034.0
283.129608	242816.90625
283.166199	23291.490234
285.183289	21888.359375
287.165588	51901.71875
295.134491	35648.410156
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314.185089	24886.859375
315.159912	1146017.0
316.164093	69700.632812
325.183594	11749.120117
329.536407	51428.359375
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332.194611	1063210.0
332.858887	46364.910156
343.191101	233761.296875
344.194702	18054.529297
347.929596	14458.950195
361.201904	201592.5
362.205902	15111.620117
391.387085	11885.94043
403.923309	11242.030273
421.222107	49217.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118076
PEPMASS=421.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cortisol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118076
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118076
SCANS=2317
55.874599	8223.480469
57.975601	214858.40625
58.978802	11967.55957
59.013699	532475.375
59.971298	25364.619141
65.466499	9161.280273
74.371002	9718.519531
80.964699	9063.839844
95.050201	8666.469727
97.065697	54695.03125
106.637001	7833.160156
107.050301	88335.992188
109.066101	16379.700195
121.065804	15967.129883
123.044701	8980.589844
123.081497	112202.703125
125.060799	1196985.0
126.064201	27306.310547
133.992096	8758.280273
135.045197	23380.439453
135.081604	68625.6875
137.060806	41231.960938
139.435806	8426.759766
147.081894	12816.599609
157.267105	9604.490234
159.044998	22853.039062
161.061401	29055.089844
161.097397	34790.890625
163.076294	18221.240234
168.726501	10325.679688
173.061798	13581.650391
173.097504	8564.769531
174.068604	50714.210938
189.091995	535333.875
190.094803	20329.990234
201.071899	11204.879883
201.290604	25145.880859
202.871201	24698.119141
227.108307	10614.570312
231.137497	9901.05957
237.636307	10104.259766
257.154388	22793.279297
259.451385	9780.160156
267.139008	12755.290039
269.155487	18626.349609
279.138794	60287.011719
282.126099	1757997.0
283.129395	104525.101562
287.164093	24562.619141
295.134399	18440.390625
297.149506	1993729.0
298.152893	135965.703125
301.180786	65506.910156
313.181091	159993.703125
314.184113	12126.629883
315.160004	453829.8125
316.164307	36176.421875
329.539215	23907.130859
331.191315	7159264.0
332.194794	475613.5
332.854889	25016.050781
343.191498	90982.390625
361.201996	89219.71875
421.221893	25501.380859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118078
PEPMASS=823.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tadalafil - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6
INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118078
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118078
SCANS=2318
52.576698	76873.632812
52.726799	71784.132812
53.648701	69846.203125
59.283699	80307.617188
83.510597	74342.023438
125.0354	1006968.0
126.735298	94297.90625
192.081696	539093.125
202.852402	81825.453125
206.097794	168937.0
214.623703	89098.773438
216.082199	572281.3125
218.062302	136542.40625
219.069397	888750.125
231.069107	1111496.0
232.076904	12185270.0
232.117996	372917.59375
233.084503	6675215.0
234.092407	6934455.0
235.094803	245768.5
244.076904	913873.8125
247.063995	237634.40625
260.072113	1358125.0
261.079498	596602.375
262.087494	24571210.0
263.090393	1007961.0
311.728485	88630.273438
388.130707	11712160.0
389.133392	703287.375
413.950897	87930.460938
677.48053	90423.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118080
PEPMASS=823.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tadalafil - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6
INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118080
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118080
SCANS=2319
53.188301	74328.25
76.009499	74421.210938
110.011902	69135.179688
125.0355	1067894.0
131.159393	68217.101562
173.496094	434769.90625
192.082199	450126.8125
206.097702	216456.296875
216.082001	418697.6875
218.063705	94160.132812
219.069107	718419.875
220.077896	133121.5
229.976303	81082.890625
231.069305	798056.875
232.076904	9814472.0
232.117599	319817.5
233.084503	5618051.0
233.113098	180136.90625
234.092499	6161781.0
234.121307	208626.296875
235.096893	188904.296875
244.076797	629521.3125
247.065308	165616.90625
260.072113	1061258.0
261.078491	452106.90625
262.087585	21371320.0
263.091309	815113.3125
297.708893	78595.53125
388.130798	9437757.0
389.133698	364891.5
508.726898	82781.492188
560.851318	75789.609375
683.401428	83106.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118083
PEPMASS=823.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tadalafil - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6
INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118083
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118083
SCANS=2320
61.096401	70534.132812
65.449097	77807.78125
77.843903	72648.867188
96.003899	84983.59375
103.636497	74852.046875
125.0354	1171763.0
173.494904	377629.5
192.081894	603766.125
206.097	215436.09375
206.120605	84053.109375
216.081894	770949.3125
218.062302	121551.203125
219.069	996033.8125
220.075607	96724.507812
222.091599	120927.296875
231.069305	1099333.0
232.076797	13528430.0
232.117706	352334.0
233.084396	7882804.0
234.092407	8214940.0
234.121201	258554.0
235.095505	274355.5
244.076797	1004301.0
247.063599	318066.8125
248.233002	77327.210938
260.071808	1344323.0
261.079315	659226.375
262.087494	25969270.0
263.090607	1106200.0
366.761414	97704.273438
388.130707	11629860.0
389.133911	671090.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118085
PEPMASS=823.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tadalafil - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6
INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118085
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118085
SCANS=2321
50.210602	60261.160156
60.865799	61247.230469
80.936203	56269.160156
82.756699	71674.773438
93.034897	68941.648438
124.725403	58324.398438
125.0355	933922.375
139.051605	73906.4375
173.5186	492609.1875
174.448502	67447.460938
192.082001	429658.09375
203.0746	85884.796875
204.082001	466180.3125
206.098297	113250.5
216.082108	429523.0
218.060699	66719.101562
218.889206	55652.28125
219.069107	659134.375
220.078598	65907.867188
231.069107	759612.875
232.076904	9063800.0
232.117706	225167.796875
233.084503	5138084.0
234.092407	5551391.0
235.0961	172305.296875
243.068207	82835.40625
244.076904	673136.875
247.063202	209292.40625
260.071991	1020592.0
261.079193	374359.90625
262.087494	18470300.0
263.09079	810342.6875
388.130798	8253613.0
389.133392	309473.8125
552.405884	59403.808594
558.998718	68604.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118087
PEPMASS=823.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tadalafil - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6
INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118087
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118087
SCANS=2322
68.997902	52251.300781
71.619499	52206.699219
78.001198	45038.199219
125.0354	688129.375
137.913895	47500.960938
173.520599	233031.5
178.229996	58482.039062
192.081802	366178.3125
206.098404	114156.203125
216.082108	426392.0
218.061996	88958.289062
219.069107	719672.125
220.076904	96168.25
225.315796	49234.988281
231.069199	789318.8125
232.076904	9046371.0
232.117493	236869.40625
233.084503	4907700.0
234.092407	5293194.0
235.095093	147082.203125
244.076996	621856.0
247.065002	143940.0
260.071991	877771.875
261.079407	521391.40625
262.087494	17354580.0
263.090607	685607.3125
388.130707	8691463.0
389.134003	484645.3125
587.375427	53596.148438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118089
PEPMASS=823.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tadalafil - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6
INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118089
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118089
SCANS=2323
231.070297	46094.390625
232.054596	12320.450195
232.078903	161759.59375
233.085205	52171.449219
234.092407	51609.339844
244.077896	15634.950195
247.065704	8748.830078
260.073486	41631.019531
261.082001	17090.619141
262.087799	1009887.0
262.137695	26772.289062
263.0914	33175.441406
272.501099	10957.980469
309.876801	11406.900391
318.142914	9168.160156
387.12381	17996.429688
388.131409	29735500.0
389.134705	1802590.0
389.192993	32709.359375
389.222107	31061.419922
434.136597	954609.3125
435.139313	71259.15625
777.269409	21734420.0
778.272888	3539995.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118091
PEPMASS=823.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tadalafil - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6
INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118091
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118091
SCANS=2324
206.116699	63620.101562
232.0784	323395.5
234.093201	103078.398438
260.074188	105973.296875
262.087799	1530968.0
274.431793	90597.976562
388.131409	46043920.0
389.13501	2603977.0
434.136505	1140036.0
435.138092	122135.203125
530.057007	91066.390625
640.501892	99453.046875
731.887695	93383.953125
777.269714	35621020.0
778.272583	6008391.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118094
PEPMASS=823.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tadalafil - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6
INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118094
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118094
SCANS=2325
231.069199	63730.039062
232.078705	243182.5
233.086197	74950.242188
234.093201	81003.53125
260.074005	66520.75
262.087799	1433980.0
263.094086	52200.859375
364.575104	54119.71875
388.1315	38386680.0
389.13501	2318952.0
434.136505	1103596.0
435.140411	87720.59375
550.40387	51088.46875
777.269775	29758240.0
778.272827	5402988.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118097
PEPMASS=823.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tadalafil - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6
INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118097
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118097
SCANS=2326
232.078506	246248.0
234.093201	62253.390625
262.087799	1038606.0
336.232086	76397.179688
388.1315	33576608.0
389.134705	1942996.0
434.135986	853566.375
435.136688	70731.46875
538.877808	63734.199219
614.371704	77920.46875
658.645996	83827.867188
712.453003	66965.929688
777.269714	24863500.0
778.272705	4560674.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118100
PEPMASS=823.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tadalafil - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6
INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118100
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118100
SCANS=2327
202.1017	234.389999
262.087494	357576.6875
388.131409	10504730.0
389.134308	688779.5
434.135193	270149.59375
777.269592	8248486.0
778.27301	1414278.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118102
PEPMASS=388.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tadalafil - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6
INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118102
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118102
SCANS=2328
51.534302	8630.230469
52.766998	8014.209961
54.4058	7822.410156
58.453499	7377.810059
59.013699	32933.210938
61.9883	32730.619141
65.750504	7004.310059
89.421898	8217.209961
99.194	8266.089844
125.035599	66857.289062
126.905296	8762.089844
132.670303	8021.5
151.559692	8217.700195
192.081604	69355.453125
201.069901	9212.089844
201.2854	8217.790039
202.873703	8097.580078
203.074005	27117.570312
204.081497	84753.390625
206.097198	24130.529297
216.081696	80300.84375
217.568497	7740.990234
218.061295	23952.929688
219.068802	123330.5
220.075104	19588.910156
231.068802	176211.296875
232.076706	1618574.0
233.083893	706857.125
234.091904	714178.125
235.0952	41261.320312
244.076706	98752.34375
247.0634	19680.650391
260.071686	166368.5
261.07901	67732.476562
262.087311	2252789.0
263.090698	144308.40625
388.130707	716406.375
388.214111	11570.330078
389.133606	52772.988281
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118104
PEPMASS=388.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tadalafil - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN1CC(=O)N2[C@@H](C1=O)Cc3c4ccccc4[nH]c3[C@H]2c5ccc6c(c5)OCO6
INCHI=InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
INCHIAUX=WOXKDUGGOYFFRN-IIBYNOLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118104
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118104
SCANS=2329
59.013802	8939.160156
61.987801	8443.580078
63.852798	9355.679688
68.579102	8153.5
100.960899	17230.230469
101.469902	9788.709961
106.056297	9945.30957
116.928497	47655.808594
117.928497	42176.160156
118.926697	47722.230469
125.035698	30107.650391
192.082108	26383.490234
201.070297	10434.900391
203.072296	9566.179688
204.082001	31437.640625
206.098694	13703.709961
216.082001	34715.78125
219.069	35738.921875
231.068802	59785.351562
232.076706	641923.875
233.083801	257809.0
234.091904	255992.09375
235.094696	19193.789062
244.076797	27917.119141
244.947601	8237.429688
260.071899	65411.441406
261.079712	28741.919922
262.087494	809079.625
263.091003	44202.28125
388.07309	54317.0
388.13089	262768.90625
389.133087	18195.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118106
PEPMASS=405.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carvedilol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118106
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118106
SCANS=2330
57.663601	3292.469971
68.995903	4864.200195
97.523003	3655.97998
108.021599	10114.900391
109.029404	15072.700195
109.037102	4046.149902
112.985603	15383.230469
114.484001	3296.909912
119.3069	4591.669922
127.438004	3531.179932
130.448303	3430.459961
132.980194	4197.209961
153.058304	21147.929688
181.053207	1151540.0
181.073196	47552.570312
181.0811	33580.398438
182.059006	49768.199219
190.992996	4274.200195
194.062103	9339.94043
195.068893	9523.459961
196.076599	46492.589844
224.072006	17185.25
240.989395	17926.960938
260.997009	7378.390137
281.129913	4647.990234
364.024109	4278.370117
405.182709	107188.0
406.182587	7421.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118108
PEPMASS=405.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carvedilol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118108
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118108
SCANS=2331
63.057201	4681.279785
64.043701	3022.939941
66.596703	3161.199951
68.412003	3644.399902
68.995796	7507.379883
95.999397	3249.100098
102.212303	3891.629883
108.0214	13205.169922
109.029198	14403.730469
109.036903	4081.629883
112.985802	10692.950195
123.045097	6905.560059
127.481499	3597.070068
132.979095	3411.179932
153.058197	12295.830078
181.053207	1188945.0
181.072998	49240.25
181.081207	35021.410156
182.058594	61916.660156
194.061707	8148.379883
195.069	10241.790039
196.076508	41194.210938
224.071396	19946.259766
240.989395	14560.129883
260.996887	5932.279785
270.01181	3545.75
281.00351	4421.310059
281.131012	6856.509766
363.069489	3642.399902
405.18219	80678.953125
406.1875	6125.930176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118110
PEPMASS=405.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carvedilol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118110
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118110
SCANS=2332
51.161598	3482.639893
55.902401	3682.790039
68.996002	6060.080078
101.6987	3356.310059
108.0214	11095.919922
109.029404	13970.519531
111.619499	3318.399902
112.985397	10656.349609
112.994301	3738.5
114.681702	3511.149902
123.045502	6172.140137
145.645599	3519.060059
147.947601	3851.070068
153.058395	20252.199219
181.053207	1115901.0
181.073196	42326.789062
181.081299	32735.730469
182.059204	52479.328125
194.062897	8219.519531
195.068604	11194.120117
196.076706	41828.308594
205.148193	4291.319824
224.071594	21540.669922
240.989395	17064.919922
246.425293	3521.25
260.995392	9819.700195
281.00351	5137.77002
294.042389	3975.610107
305.02951	3952.689941
405.1828	78428.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118112
PEPMASS=405.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carvedilol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118112
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118112
SCANS=2333
68.996201	3888.570068
108.0215	15002.959961
109.029404	13739.950195
112.985603	11840.290039
116.280197	3649.48999
123.045303	7177.660156
125.357803	3809.580078
132.979294	4118.109863
148.653595	3877.01001
153.058197	20304.320312
158.630005	3956.360107
160.905899	3700.47998
161.503296	3563.830078
162.170502	3780.570068
165.179092	3325.280029
167.281693	3287.610107
181.053299	1117511.0
181.073196	42636.160156
181.081497	32853.199219
182.058899	43429.929688
191.9776	3631.040039
194.061295	8341.870117
195.068893	10335.299805
196.076797	50953.300781
200.948898	3871.0
202.101105	183.899994
214.936295	3649.909912
224.072098	13280.540039
225.9599	3509.790039
240.989594	21292.980469
260.995911	11131.320312
281.132202	8332.110352
405.182892	101553.203125
406.18811	5190.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118114
PEPMASS=405.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carvedilol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118114
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118114
SCANS=2334
54.0509	3403.399902
63.692101	3799.179932
64.467102	3694.76001
68.995796	7342.120117
75.166603	3121.169922
90.874702	3822.189941
95.546501	3389.189941
108.021698	9357.69043
109.029297	10204.19043
112.985397	13415.669922
123.045601	5097.879883
132.979507	6143.669922
153.058594	10780.259766
170.137405	3753.0
181.053299	1023699.0
181.073105	39890.988281
181.081299	30006.789062
182.059006	39229.679688
194.061401	7335.640137
195.067795	9693.780273
196.076797	34488.851562
224.071793	14530.30957
240.989502	25492.900391
260.995697	9982.509766
281.002686	11446.75
281.130402	5502.609863
341.336304	4441.290039
369.031494	3448.290039
405.182587	88202.742188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118116
PEPMASS=405.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carvedilol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118116
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118116
SCANS=2335
110.364197	2426.820068
110.996803	2190.939941
112.985497	2671.679932
123.045097	2831.810059
126.290802	2451.550049
131.734207	2838.919922
132.254196	2929.679932
134.835297	2544.379883
181.053207	466133.0
181.072998	21459.050781
181.080902	14293.650391
182.060196	45640.890625
182.664307	3505.050049
194.061096	3756.469971
194.082306	4033.97998
195.068893	23395.630859
196.076599	629827.1875
196.099197	23642.640625
196.108505	18733.849609
197.079697	12954.830078
202.102005	488.399994
208.078598	3156.459961
208.098007	28910.730469
210.092407	28035.619141
224.071793	75278.09375
234.694702	3633.090088
238.087296	19059.810547
247.581894	3764.280029
281.001801	19375.119141
281.129913	146668.703125
281.166504	5275.810059
295.145599	22304.259766
301.007507	17264.890625
308.058014	3456.100098
321.014008	23054.740234
329.179504	3757.959961
336.944611	7678.040039
341.022705	5365.200195
359.18869	8711.200195
365.006592	6509.799805
385.011505	22212.720703
386.994202	7592.930176
387.174896	4509.660156
405.1828	73895.3125
406.1875	9997.450195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118117
PEPMASS=405.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carvedilol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118117
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118117
SCANS=2336
112.986298	2423.280029
118.815804	2702.98999
122.719803	2808.669922
122.957497	2555.350098
129.871506	3050.01001
135.045502	2662.290039
138.482697	2803.159912
155.311203	2561.419922
165.476196	4100.859863
181.053299	373660.5
181.072998	16534.289062
181.081207	12527.709961
182.060196	37138.621094
192.759796	2961.909912
194.061295	4378.399902
194.081696	3412.389893
195.068893	18556.539062
196.076706	523164.1875
196.099304	20901.199219
196.108398	14283.820312
197.079605	11539.360352
202.101501	398.950012
208.097595	29170.130859
210.093094	24456.289062
216.900406	3153.72998
224.071793	62432.460938
231.149002	3474.219971
238.087708	18213.259766
260.998108	6928.709961
281.001312	22576.599609
281.129913	126832.5
295.14621	19887.570312
301.009003	16158.780273
321.013794	26833.580078
329.177094	11879.089844
336.941803	11777.959961
339.179291	3473.120117
341.174713	14824.459961
355.034607	5782.22998
359.18689	14644.570312
385.011414	24963.339844
386.991486	9961.519531
394.729401	3610.040039
405.182709	61868.378906
406.188507	8743.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118119
PEPMASS=405.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carvedilol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118119
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118119
SCANS=2337
59.013699	25903.599609
65.039398	11983.839844
72.992798	8298.400391
73.755302	7221.560059
75.008499	13614.389648
103.714104	10757.219727
108.013397	12961.379883
108.021599	248584.59375
109.029503	335038.59375
123.045097	112930.898438
153.058395	217076.5
154.064407	15866.610352
166.066193	35843.039062
180.044601	17890.800781
180.385406	56928.269531
181.053207	22245800.0
181.724792	58720.890625
182.058304	1419260.0
183.064606	24623.050781
194.061096	187237.09375
194.081802	18967.980469
195.068802	264464.8125
195.088898	13089.650391
196.076706	1155752.0
197.0802	43262.71875
201.291595	13119.759766
202.871704	17266.820312
206.060501	10368.230469
207.068893	12802.200195
208.077499	14369.900391
208.098206	64097.449219
210.092804	66544.109375
218.059006	10315.259766
220.076797	15096.080078
224.071503	482834.59375
225.073502	21748.789062
238.087494	23666.589844
240.989502	23841.410156
260.995697	12018.429688
280.997894	8667.280273
281.1297	222876.796875
282.131104	14366.80957
295.140106	13455.240234
402.945404	17202.320312
405.18219	6380429.0
406.185211	522735.5
407.43219	16529.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118121
PEPMASS=405.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carvedilol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118121
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118121
SCANS=2338
59.013802	19944.980469
60.8409	8492.410156
70.538101	8506.120117
72.993202	14009.080078
75.009102	11906.139648
108.021599	232055.296875
109.029503	291310.5
123.045097	113819.398438
153.058395	225346.5
154.065002	14511.280273
166.066101	26056.460938
180.043396	17006.410156
180.384705	33621.808594
181.053207	21507500.0
181.725494	32813.390625
182.058197	1298475.0
183.064407	24714.830078
194.061203	157158.0
195.068893	234642.90625
196.076797	1084647.0
197.080399	47674.210938
208.078293	14054.379883
208.0979	61377.46875
210.092606	40417.011719
220.076202	11308.179688
224.071503	458818.40625
225.077499	20596.509766
238.087402	20694.269531
240.989594	22280.769531
260.993408	11057.860352
281.002899	11944.139648
281.129608	200071.0
295.143707	14296.80957
315.320801	11704.839844
402.94339	10529.370117
405.18219	6349670.0
406.185211	542300.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118124
PEPMASS=405.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carvedilol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118124
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118124
SCANS=2339
59.013699	19003.359375
75.008598	10259.269531
90.177597	10978.910156
107.187798	9016.179688
107.364098	7866.350098
108.021698	239136.09375
109.029503	316928.90625
110.032799	12084.969727
123.045097	109530.898438
153.058502	237622.296875
154.065201	15117.169922
166.066193	29308.189453
180.044907	21535.150391
180.383698	49750.441406
181.053207	21263920.0
181.726105	48574.289062
182.058304	1289524.0
183.064407	24262.679688
194.061096	194918.0
194.081299	12517.570312
195.068893	241256.296875
196.076797	1072837.0
197.079895	47133.800781
201.290298	13226.639648
202.872101	15194.459961
208.076599	21614.580078
208.098099	66826.34375
210.092896	48080.898438
220.076294	11096.599609
224.071503	453523.0
225.074707	26010.609375
238.087799	20370.869141
240.988907	26225.410156
281.129608	231491.203125
295.143799	12290.830078
308.346893	10314.230469
321.0513	11064.400391
402.946899	16961.980469
405.18219	6179564.0
406.185211	533781.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118127
PEPMASS=405.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carvedilol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118127
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118127
SCANS=2340
59.013699	18240.900391
65.039001	9962.360352
76.408203	8449.240234
89.940697	7912.180176
97.296799	9457.320312
108.021599	193012.0
109.021896	13984.959961
109.029503	259427.296875
110.167198	7702.049805
116.766701	8122.540039
123.044998	89048.9375
153.058395	243458.0
154.064499	16313.599609
161.723297	10108.230469
166.065994	28113.929688
180.045303	20367.490234
180.384506	59742.769531
181.053207	20696050.0
181.725494	61273.441406
182.058197	1226260.0
183.064697	25587.310547
194.061005	187314.796875
194.081497	18397.259766
195.068802	230238.90625
196.076706	948939.875
197.079605	39237.371094
201.290497	21821.609375
202.871796	19527.710938
208.076599	20360.830078
208.098404	50949.539062
210.092194	34734.371094
224.071503	426514.0
238.086502	10760.929688
240.989502	28399.070312
260.998505	14736.580078
280.998993	15734.599609
281.129608	192219.203125
402.94519	14963.799805
405.18219	5136240.0
406.185211	431832.8125
407.437286	13743.69043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118129
PEPMASS=405.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carvedilol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118129
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118129
SCANS=2341
59.013699	12895.150391
72.992897	12435.679688
73.745796	8932.19043
95.235001	8864.429688
108.021698	220605.0
109.029503	261983.796875
123.045097	108921.5
141.263702	8901.679688
151.583893	7966.290039
153.058395	235575.703125
154.064606	9871.660156
166.066498	24594.400391
180.044601	22012.050781
180.380493	25454.900391
181.053207	18437240.0
181.730499	24694.060547
182.058395	1063730.0
183.064407	16296.30957
194.061096	156854.59375
195.068893	215450.203125
196.076797	863821.875
197.080002	31433.919922
208.076599	12481.389648
208.097504	40823.050781
210.0923	45962.339844
220.075699	11306.089844
224.071594	385564.6875
225.0755	18417.900391
238.087906	22434.25
240.988907	26172.539062
260.998993	11316.299805
281.005615	9858.919922
281.1297	197154.59375
282.131104	14328.860352
405.182404	4819845.0
406.185486	409935.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118131
PEPMASS=405.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carvedilol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118131
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118131
SCANS=2342
107.272102	5105.080078
114.301697	5876.399902
122.489304	5591.649902
123.044998	40082.21875
129.904907	6544.129883
135.045395	10955.209961
153.058304	22884.539062
167.631195	8514.089844
173.485107	8330.849609
180.384293	12533.320312
180.646393	7908.299805
181.053299	5765185.0
181.727005	13680.480469
182.061005	516262.6875
184.782394	7218.75
194.061707	86078.507812
194.082504	47907.488281
195.069107	336170.40625
195.321793	15878.44043
196.076904	7106815.0
196.837296	17483.150391
201.071701	10055.179688
201.290405	19325.0
202.873596	22338.029297
208.078094	31838.800781
208.098206	381042.6875
210.092606	394307.5
219.103302	7306.939941
220.078003	17441.970703
222.093994	13333.900391
223.065002	21951.419922
223.798096	7964.080078
224.071793	1087759.0
238.087402	293100.8125
251.119202	27920.429688
254.673096	9718.05957
263.119293	39462.609375
265.135406	20480.179688
269.129791	32752.529297
277.134888	36796.988281
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280.124207	21652.550781
281.130096	1996202.0
295.145813	279787.90625
301.01001	12220.339844
321.015686	21226.949219
330.106506	14605.040039
335.201111	9209.620117
344.996399	9721.360352
385.013306	23734.609375
387.172913	50073.878906
403.941803	12125.330078
405.183411	5666163.0
406.186615	3369165.0
407.438812	14430.299805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118133
PEPMASS=405.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carvedilol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118133
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118133
SCANS=2343
107.541397	4832.290039
123.045303	36217.929688
135.045197	7969.25
152.072006	11142.44043
153.058807	22360.060547
156.939301	7785.310059
162.458603	7400.279785
166.066498	9315.269531
180.383499	10630.580078
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181.7276	11775.540039
182.061096	468934.40625
194.061096	61026.488281
194.082199	31869.419922
195.069107	303423.09375
195.321304	12319.410156
196.076706	6836746.0
196.8358	10504.759766
201.287201	24281.019531
202.875397	24781.279297
207.068298	8329.799805
208.078201	20788.240234
208.098007	400943.1875
210.092499	392728.40625
220.076599	23392.820312
222.093994	18236.269531
223.064102	18324.220703
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238.087204	232987.59375
251.119095	24208.810547
263.11911	30336.380859
265.132996	15198.589844
269.129395	32699.080078
277.134796	41303.011719
279.11319	9437.950195
280.123413	21897.710938
281.129608	1861899.0
295.144989	278205.09375
301.174286	11308.030273
321.014587	19313.460938
385.010101	15742.070312
387.171204	36575.570312
402.939911	12200.5
405.181702	4798386.0
406.184814	3150208.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118135
PEPMASS=405.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carvedilol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118135
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118135
SCANS=2344
118.610802	6976.009766
123.044998	22267.660156
134.916504	6200.450195
152.071396	8436.5
153.058105	15610.580078
154.970993	7436.839844
160.386795	6692.529785
173.485992	10689.459961
181.053299	4028994.0
182.061096	363993.5
182.079498	14987.349609
194.061295	49116.230469
194.082397	30389.199219
195.069107	252874.09375
195.322205	9716.75
196.076706	5367053.0
196.835297	11298.879883
201.287506	23206.089844
202.873795	24935.419922
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210.092499	291768.6875
220.075699	14046.030273
223.064606	24696.230469
224.071594	730467.1875
224.506195	7115.0
238.087296	208562.703125
251.117905	21888.080078
263.117188	14622.080078
265.133698	19467.859375
269.130005	24014.599609
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281.1297	1434445.0
295.145294	206165.40625
301.007996	15292.599609
321.016113	24944.509766
330.108307	12116.540039
385.010498	19121.369141
387.171295	24756.449219
405.182007	2794064.0
406.185089	2356338.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118137
PEPMASS=405.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carvedilol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118137
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118137
SCANS=2345
110.7388	5577.149902
111.960899	5560.240234
120.527496	8074.120117
123.044899	17418.539062
138.900803	7794.910156
141.712799	5827.040039
143.009598	6605.200195
146.558807	7588.859863
153.058701	12663.110352
166.333206	6945.560059
173.503098	10527.980469
181.053299	2388921.0
182.060593	220252.09375
194.0616	22685.480469
194.082397	18441.189453
195.051697	8980.910156
195.069107	132981.5
196.076904	3394095.0
197.0802	59015.269531
201.070999	9532.019531
201.2883	22818.900391
202.874603	27376.119141
208.078094	16243.389648
208.098206	204558.09375
210.092606	172474.296875
224.071793	411966.1875
227.183899	9370.080078
238.087204	121791.0
269.129395	17932.259766
277.135101	20651.949219
281.005402	16643.169922
281.130096	872407.1875
295.110199	11069.240234
295.145996	162377.59375
301.010406	15612.389648
321.014191	29795.169922
330.106293	15845.75
365.006592	12849.429688
385.010315	26246.300781
387.173309	19319.320312
405.183502	1048407.0
406.186707	981487.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118140
PEPMASS=405.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Carvedilol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118140
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118140
SCANS=2346
107.766098	5230.319824
110.533798	5454.350098
115.549202	6767.870117
120.116096	4862.27002
123.044899	34587.78125
152.072098	13857.120117
153.059692	14760.830078
166.065994	14440.349609
173.504105	10720.450195
180.383606	9953.990234
181.053406	5382737.0
181.728607	10658.950195
182.061005	508999.09375
193.240601	8615.969727
194.061493	55045.660156
194.082306	37412.101562
195.069107	327142.5
195.320694	14309.75
196.076904	6788101.0
196.837906	12115.25
197.080902	9314.360352
201.287994	21614.650391
202.875595	26489.400391
207.070297	11766.160156
208.079498	27368.550781
208.098206	414264.5
210.092697	396196.5
220.077393	20730.960938
222.093704	11271.650391
223.063995	33394.5
223.088104	7391.220215
224.071793	1054489.0
238.087494	267750.09375
251.118698	21153.919922
263.119507	32400.240234
265.13501	19887.310547
269.129791	29969.980469
277.134399	37516.300781
279.114807	17830.130859
280.122986	23000.339844
281.130096	1844332.0
295.145905	263316.5
301.009705	20907.820312
321.014801	14144.009766
330.106506	12393.419922
344.997711	10073.80957
365.005493	10393.30957
385.008911	12863.5
387.172302	34440.238281
402.93869	13092.889648
405.183502	5136289.0
406.186615	3248893.0
407.446106	10311.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118142
PEPMASS=487.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=vardenafil - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118142
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118142
SCANS=2347
73.7985	73178.351562
92.240402	62866.21875
109.040604	89727.023438
117.022202	95526.84375
118.030403	101645.601562
118.567001	80796.476562
132.032806	2068988.0
133.040298	251479.203125
148.027496	84468.421875
160.065308	140236.09375
164.022003	87103.148438
166.099106	111048.703125
176.205307	70746.71875
199.2686	67909.78125
210.067993	100511.898438
253.074203	117854.101562
254.080505	117056.0
254.115601	115403.203125
267.089813	138152.40625
281.104309	105622.703125
282.112396	22110380.0
282.167206	572280.1875
283.115997	1166315.0
285.099609	505192.8125
298.1073	197200.59375
309.104614	90789.796875
310.144287	683971.3125
459.18219	2484546.0
460.188385	169888.90625
487.213715	2270304.0
488.218994	134450.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118172
PEPMASS=487.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=vardenafil - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118172
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118172
SCANS=2348
90.492203	77168.539062
97.912697	59137.53125
104.0383	84323.101562
109.041397	105447.898438
116.457603	68498.671875
118.030602	171660.203125
132.032806	1993985.0
133.040604	316175.0
154.434097	70851.75
160.064499	164503.796875
169.349106	65494.289062
210.0681	155279.296875
222.319794	74114.15625
247.414001	73477.617188
253.074997	107152.203125
254.080597	108933.601562
267.087708	211802.90625
282.112396	21387720.0
282.149902	675503.3125
283.115692	1096040.0
285.099915	388010.1875
298.107788	175297.203125
309.105896	149438.796875
310.144196	758370.125
381.418915	80064.992188
459.182587	2291849.0
460.186401	135546.703125
487.213715	2247758.0
488.217285	131759.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118175
PEPMASS=487.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=vardenafil - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118175
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118175
SCANS=2349
58.5467	60879.519531
92.611397	66496.09375
104.0382	69066.046875
109.040802	87698.640625
118.0298	196221.5
119.073997	63888.738281
132.032806	2054851.0
133.039993	249855.296875
144.044998	63826.5
159.020004	123487.101562
160.065002	150713.296875
163.531296	69781.25
164.023407	94657.242188
253.074905	98848.117188
253.110504	71407.828125
254.083694	64110.261719
267.089813	152780.5
281.10379	178842.296875
282.112396	21334920.0
282.167297	567484.3125
283.116211	1187994.0
285.099487	461121.8125
298.107086	174894.59375
309.102295	145511.5
310.143799	740201.875
403.377106	74963.453125
459.182404	2189330.0
460.184601	206558.703125
487.213593	2325682.0
488.217499	263559.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118177
PEPMASS=487.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=vardenafil - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118177
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118177
SCANS=2350
55.876301	57440.25
85.355797	58798.328125
104.038101	72547.1875
109.041	76148.460938
117.021599	54183.660156
118.029602	188164.59375
130.319504	60341.710938
132.032806	1901466.0
133.040298	206948.703125
137.132095	61940.621094
159.020203	94710.351562
160.064697	130529.898438
164.023499	131584.703125
166.098999	68632.90625
173.5215	197726.40625
207.979294	60446.378906
234.279297	61803.570312
238.510193	57459.539062
253.075195	98178.75
254.1203	63388.851562
267.090302	118251.101562
281.103912	165654.5
282.112396	19081200.0
282.167206	499878.40625
283.115997	1273306.0
285.099609	480955.8125
286.108612	70023.40625
298.106293	153158.09375
309.1026	97692.148438
310.144012	579703.375
347.083496	68947.726562
459.182007	1918248.0
460.183289	196185.0
487.213806	2183893.0
488.218811	173235.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118179
PEPMASS=487.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=vardenafil - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118179
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118179
SCANS=2351
51.669201	63736.410156
54.495602	57572.390625
60.621799	77511.953125
68.005302	64898.351562
104.0382	74055.046875
114.1856	80438.953125
118.029999	101240.5
132.032806	1662733.0
133.040405	205183.203125
157.940796	57339.609375
160.064697	112180.703125
165.031998	74136.367188
166.098999	94582.320312
168.437103	61479.109375
168.452606	61089.109375
173.496994	642688.875
177.685501	64169.480469
185.335205	67363.859375
210.068604	71767.203125
219.872101	69372.539062
253.073593	89273.351562
254.082001	134235.703125
254.112503	60436.089844
267.089508	102452.398438
282.112396	17798540.0
282.167603	465661.90625
283.115997	1046938.0
285.099609	485370.09375
298.10611	196602.59375
309.102692	90398.34375
310.144012	528095.5
403.867889	64483.210938
459.182098	1683558.0
460.184601	110143.5
487.213501	2012397.0
488.218109	131831.90625
491.264099	67818.34375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118181
PEPMASS=487.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=vardenafil - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118181
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118181
SCANS=2352
159.277206	47497.960938
163.586197	50484.011719
173.498001	668283.5
206.467896	61027.699219
282.118408	479500.1875
310.147186	78910.5
311.642914	69225.320312
346.079193	92641.257812
459.182709	87179616.0
460.185791	4000571.0
460.265198	76018.632812
481.967285	67010.601562
487.214294	2963858.0
488.217102	3369415.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118183
PEPMASS=487.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=vardenafil - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118183
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118183
SCANS=2353
282.118011	427572.6875
335.738495	69127.882812
346.080414	72936.429688
459.182587	85047120.0
460.185608	4400268.0
487.214386	2441260.0
488.21701	2385502.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118185
PEPMASS=487.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=vardenafil - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118185
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118185
SCANS=2354
173.496002	437039.3125
186.443695	64438.089844
202.101593	303.399994
215.304398	57004.75
282.118195	445447.8125
346.079315	88299.75
405.99411	77186.273438
444.162903	115463.398438
459.1828	85883688.0
460.185699	4747234.0
487.214508	2268662.0
488.217102	3164313.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118187
PEPMASS=487.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=vardenafil - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118187
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118187
SCANS=2355
173.495605	364861.40625
201.290405	69746.890625
202.102005	326.359985
282.117493	506093.90625
346.0784	109373.203125
459.182709	84850784.0
460.185913	4508010.0
487.214203	1992229.0
488.217285	2427381.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118189
PEPMASS=487.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=vardenafil - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118189
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118189
SCANS=2356
132.522995	53005.929688
142.6138	64315.621094
143.344498	57589.910156
282.118103	484677.0
346.078094	90998.21875
459.182495	81677648.0
460.185608	4722783.0
483.526703	75770.109375
487.214508	1942879.0
488.216888	1869267.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118191
PEPMASS=487.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=vardenafil - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118191
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118191
SCANS=2357
50.870701	7306.290039
53.224602	7052.560059
77.150497	7700.75
83.908699	7667.180176
89.027496	9953.80957
90.035004	20286.640625
104.037903	83834.046875
105.021698	16630.210938
109.040703	98267.71875
117.022102	45298.929688
118.029701	141373.90625
123.092598	18946.650391
131.025208	37499.890625
132.032898	1949928.0
133.016403	12790.700195
133.040604	274664.40625
134.072403	19795.990234
135.043701	10839.389648
137.071198	9474.419922
146.048706	24239.839844
147.019897	29192.009766
148.027405	49978.871094
148.087799	46083.539062
149.033997	8613.620117
157.131195	7349.049805
159.019806	50915.019531
160.064194	130623.601562
164.022797	26411.660156
164.083099	15805.070312
166.098297	97032.132812
170.414902	11775.700195
173.505707	13706.459961
180.9841	30058.380859
182.0737	11300.19043
191.093201	33725.75
195.994507	43146.011719
210.067398	88452.453125
210.102905	18008.960938
211.072998	17326.640625
215.093597	21106.029297
225.0755	12541.610352
238.097198	19769.150391
239.059494	8505.769531
239.104996	61064.609375
244.0961	12106.69043
253.073303	155395.0
253.109695	61869.921875
254.080994	123045.398438
254.117493	72943.492188
266.081696	30842.779297
266.11731	80922.171875
267.088898	213062.09375
268.095612	41626.96875
270.706207	11082.75
280.812012	76260.789062
281.104797	167243.5
282.111908	34559080.0
283.115509	1659328.0
283.420807	76304.382812
285.099304	178826.703125
286.106812	27716.419922
294.09201	103728.796875
296.126801	26343.009766
297.098694	31918.119141
298.107086	322896.09375
299.110107	15589.530273
308.095306	20153.660156
309.102905	254452.5
310.143707	1432154.0
311.147095	86603.546875
346.072205	62311.089844
347.082001	103381.296875
374.094604	39024.800781
459.181488	177689.203125
460.181702	12446.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118194
PEPMASS=487.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=vardenafil - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118194
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118194
SCANS=2358
90.035004	9599.780273
104.037903	87357.546875
109.040802	84572.773438
117.022301	40564.671875
118.029701	128843.0
123.092796	31245.990234
131.025299	22707.390625
131.047607	8500.860352
132.032806	1691740.0
133.016693	15359.719727
133.040497	244456.40625
137.071899	19879.169922
146.048492	16803.300781
147.019699	27349.279297
148.027695	33094.359375
148.087799	35330.800781
159.020096	53645.070312
160.064194	113667.398438
164.021606	19533.130859
164.082993	19287.650391
166.098495	96537.203125
180.983902	23504.330078
182.073807	17274.269531
191.093002	27690.699219
195.994507	25591.820312
197.082901	9283.679688
201.290207	13741.969727
202.873306	14479.549805
209.057602	14902.080078
210.0672	77730.453125
211.073502	17641.199219
215.092804	14245.240234
224.085098	11796.959961
238.098495	19007.689453
239.105606	61078.410156
244.094193	13496.730469
252.064301	13336.849609
253.073303	144509.203125
253.109497	42910.820312
254.0811	97697.53125
254.117203	73963.773438
266.081909	24726.880859
266.117706	63092.648438
267.088898	184783.0
268.096313	34461.621094
280.81131	73494.601562
281.104797	159137.5
282.112213	31476690.0
283.115692	1444875.0
283.421509	72663.8125
285.099396	181154.203125
286.105408	19262.570312
288.086395	14469.290039
294.092285	112166.296875
296.1297	20884.939453
297.098602	25468.599609
298.107208	311967.09375
299.110107	17241.419922
308.09549	24097.220703
309.102997	220423.90625
310.143799	1297217.0
311.147186	67770.898438
346.071808	55152.5
347.082092	112049.5
374.093506	38987.691406
459.182312	335413.8125
460.184296	22667.839844
487.212311	23580.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118197
PEPMASS=487.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=vardenafil - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118197
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118197
SCANS=2359
50.0257	8110.370117
90.035004	12345.599609
104.037804	75496.921875
109.040604	92470.34375
117.022202	37417.0
117.158203	8901.459961
118.029701	126709.101562
119.037903	10217.769531
122.474098	9306.980469
123.092499	15285.929688
131.024597	28812.210938
132.032806	1853909.0
133.016403	14886.410156
133.040497	250876.90625
133.052902	20913.529297
146.049103	22087.599609
147.019806	29399.949219
148.027695	38471.871094
148.087997	43877.851562
150.079498	14089.620117
159.020294	63076.550781
160.064194	113873.5
161.047302	8770.080078
164.022705	23584.230469
164.083206	16936.980469
166.098495	86253.289062
180.983597	27775.109375
182.072693	13846.330078
191.093903	33225.238281
195.994705	29019.720703
209.058105	9850.19043
210.067307	83283.6875
211.073105	17791.390625
215.093796	21188.660156
238.098602	18377.779297
239.105606	58640.640625
244.094894	17104.279297
253.073502	141283.40625
253.109299	58034.859375
254.080795	110881.601562
254.117004	83633.773438
266.082611	23356.060547
266.11731	71821.796875
267.088989	206977.0
268.096313	40396.308594
270.114014	11011.860352
280.810394	18169.400391
281.104401	155245.90625
282.112	33409820.0
283.115601	1599359.0
283.420593	18572.359375
285.099213	192166.5
286.104889	21421.390625
294.091888	97185.1875
296.127106	24863.25
297.098907	39761.96875
298.107208	320909.09375
308.094604	20512.349609
309.102814	219039.5
310.143707	1319592.0
311.1474	71005.679688
337.132812	12716.070312
346.069	56554.820312
347.081909	94984.953125
374.093811	47383.699219
459.182007	291233.1875
460.18219	11373.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118200
PEPMASS=487.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=vardenafil - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118200
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118200
SCANS=2360
55.822601	7920.049805
59.278198	9800.589844
90.034698	14459.080078
104.037804	87078.976562
105.045601	13898.830078
109.040604	94561.539062
113.977203	7579.310059
117.022003	35223.730469
118.029602	132529.5
123.092598	22662.140625
124.991402	9538.839844
131.025101	29299.669922
132.032806	1609609.0
133.040405	246425.59375
135.018997	8806.389648
146.048599	13108.05957
147.019897	31617.449219
148.027603	42828.371094
148.087708	36516.710938
159.020203	51687.109375
160.063995	114784.601562
164.023193	20578.539062
164.082596	24957.570312
166.098297	82388.148438
180.983398	24007.789062
191.093506	29987.800781
195.994904	34366.878906
210.067093	85685.460938
211.073196	14711.040039
215.093094	27112.900391
224.084503	8538.290039
225.076904	10076.969727
238.097397	11078.639648
239.105804	48583.789062
253.073395	149177.796875
253.109207	43357.71875
254.0811	113416.0
254.117203	86330.367188
266.082306	30509.660156
266.11731	65367.339844
267.088989	190492.796875
267.121887	11898.650391
268.095795	36514.5
280.812195	52361.050781
281.104889	139018.203125
282.112091	31297430.0
283.115601	1506928.0
283.421112	50680.910156
284.1203	11276.5
285.099396	159966.0
286.103485	22630.839844
294.09201	81335.132812
296.128204	15748.419922
297.098602	32305.380859
298.107208	321880.90625
299.108307	16439.320312
308.093994	18566.910156
309.102905	223762.0
310.143707	1283358.0
311.146515	74192.992188
337.1297	11862.179688
346.071899	59915.988281
347.082214	91402.46875
374.094391	43230.628906
459.182312	454629.40625
460.183685	33884.039062
487.213806	29089.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118202
PEPMASS=487.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=vardenafil - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118202
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118202
SCANS=2361
104.037697	77495.789062
109.040497	81609.921875
117.022003	41355.128906
118.029503	118014.296875
123.0923	24298.669922
131.024994	30496.130859
132.0327	1454043.0
133.016693	18647.859375
133.040298	216521.203125
146.048401	16574.759766
147.019394	29715.800781
148.027206	27510.730469
148.088104	29328.740234
159.020004	46619.878906
160.063995	91488.3125
164.021805	14482.990234
164.082306	22223.439453
166.098099	60427.671875
180.983505	21144.369141
182.072296	9916.400391
191.093399	24864.109375
195.994507	25632.380859
210.067093	61673.410156
211.074097	13815.980469
215.093307	20600.320312
224.083496	14383.070312
225.075302	11062.389648
239.104797	51369.421875
244.096603	15117.219727
253.073303	125078.601562
253.109299	47741.320312
254.080399	91491.039062
254.116806	69201.796875
266.081512	25206.460938
266.117401	64155.191406
267.088989	180635.90625
267.118103	15702.849609
268.095886	28860.460938
280.81311	18134.119141
281.104492	139078.5
282.111908	29467180.0
283.115601	1395396.0
283.41861	17367.230469
285.099396	162145.296875
286.104187	27881.070312
294.091705	77054.039062
296.128906	19190.060547
297.098785	25231.720703
298.107208	306079.6875
299.108612	10496.110352
308.096405	23160.400391
309.102905	212176.203125
310.143585	1215497.0
311.146606	67491.960938
346.071991	57313.210938
347.082397	83459.421875
374.094604	47443.691406
459.182098	607886.8125
460.184906	35539.730469
487.213989	59010.511719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118205
PEPMASS=487.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=vardenafil - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118205
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118205
SCANS=2362
130.334	7596.299805
135.3414	5863.52002
144.378494	7029.560059
150.318893	6631.799805
173.501694	12077.459961
201.290695	22871.550781
202.870697	23457.429688
282.112793	504041.8125
310.143799	57960.300781
346.075592	46498.140625
359.314606	9690.599609
444.155212	13817.509766
456.486786	56473.070312
459.182007	24667920.0
460.184296	502533.0
461.899811	50228.351562
487.213287	2808018.0
488.216095	551337.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118207
PEPMASS=487.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=vardenafil - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118207
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118207
SCANS=2363
135.295105	7459.799805
138.005203	6188.189941
140.579605	7002.790039
202.872894	10801.379883
282.11261	557353.5
285.012207	11164.009766
298.106812	15294.820312
310.143311	59395.101562
346.075592	49856.460938
363.006012	10641.980469
374.093292	15988.389648
403.019897	11953.490234
423.64209	9450.530273
444.159393	10449.740234
456.486206	17317.539062
459.181702	24931840.0
460.184113	562101.6875
461.909302	23830.609375
487.213013	2582481.0
488.215698	450016.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118210
PEPMASS=487.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=vardenafil - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118210
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118210
SCANS=2364
155.703003	7987.990234
173.777206	7985.140137
192.375305	7623.069824
197.344894	6491.129883
201.291	24405.490234
202.798004	9881.660156
202.870895	19486.890625
282.112488	529114.0
285.01059	19071.240234
298.107605	8970.030273
309.102203	10727.070312
310.143311	63156.089844
346.076294	39998.238281
363.005096	11368.240234
374.092896	16086.44043
375.119293	12004.889648
444.160004	16812.669922
456.486511	50741.199219
459.181702	24647460.0
460.184204	531794.625
461.899597	52196.820312
487.213013	2661479.0
488.216095	506846.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118211
PEPMASS=487.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=vardenafil - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCc1nc(c2n1nc([nH]c2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118211
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118211
SCANS=2365
148.290298	6608.569824
154.204498	7372.060059
156.156693	8015.879883
211.979004	9709.25
227.066605	10115.44043
257.987305	8943.490234
282.113586	237012.90625
285.01059	27916.929688
286.144989	11005.709961
310.143097	42634.480469
346.075989	33434.839844
363.005707	10807.30957
374.094788	11793.099609
383.009613	12831.629883
444.160706	10623.110352
456.467712	18092.869141
459.181488	23038940.0
460.183594	145685.203125
461.918396	12502.980469
487.212799	2383366.0
488.215698	737655.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118212
PEPMASS=492.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glibenclamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118212
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118212
SCANS=2366
57.696602	98184.296875
63.962399	253223.09375
64.9701	302118.59375
64.973503	111168.101562
77.608597	103637.5
78.973099	1208226.0
78.978699	174902.203125
92.988701	867934.3125
116.014099	635499.6875
126.995499	12525840.0
127.007202	754856.625
127.012001	479746.59375
127.999397	204693.09375
132.082199	222875.5
151.990707	3231415.0
152.005707	174325.703125
152.016495	119851.796875
152.994904	125490.0
154.009201	1599534.0
169.019608	365507.0
170.001297	63041968.0
170.019699	2339847.0
170.027496	2780058.0
171.004593	1203257.0
173.519806	163696.203125
182.001602	395843.1875
184.043594	942215.3125
196.008102	149239.0
196.043503	347194.59375
198.692703	109521.601562
207.0242	185799.59375
224.050003	1470432.0
225.033798	399223.90625
367.052704	4139293.0
368.053101	201667.40625
378.032715	626255.3125
391.507812	112168.398438
448.481903	109843.296875
460.110901	352206.5
492.137085	1801888.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118213
PEPMASS=492.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glibenclamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118213
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118213
SCANS=2367
55.142601	111323.796875
63.9622	370335.09375
64.9702	263141.90625
78.973099	1313587.0
78.978798	216802.40625
92.9888	869012.8125
116.014	509924.3125
126.995499	12759130.0
127.007103	869112.5
127.012001	440275.09375
127.999702	237012.203125
132.082397	197873.0
147.027206	115971.601562
151.990707	3544920.0
154.009094	1539450.0
166.369904	107703.203125
169.020401	350172.90625
170.001297	60331528.0
170.019699	2512918.0
170.027405	2787286.0
171.0047	1321423.0
173.518097	406415.8125
182.001999	294593.59375
184.043701	1103462.0
196.008896	241654.296875
196.043396	495645.3125
224.050293	1445530.0
224.245499	104304.296875
225.034195	474427.40625
229.929794	135062.59375
278.398407	126816.898438
367.052704	3855528.0
368.058807	190098.296875
378.031494	606025.125
460.111511	441120.0
492.13681	2054429.0
493.142609	160876.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118215
PEPMASS=492.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glibenclamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118215
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118215
SCANS=2368
63.962399	295140.3125
64.970299	256872.90625
67.620598	100016.703125
70.380699	107890.398438
74.171799	98551.796875
78.973099	950170.625
88.234802	108646.898438
92.988701	620942.875
115.343498	97036.617188
115.669998	97715.359375
116.014	686606.875
126.995499	11655430.0
127.007202	650232.8125
127.011902	447315.09375
127.999603	197689.203125
132.081802	267443.0
151.990707	2879998.0
154.009201	1425805.0
169.020706	262321.6875
170.001297	62171680.0
170.019806	2315522.0
170.027496	2873870.0
171.004593	1473039.0
172.934799	110398.601562
173.496506	473224.09375
182.001694	306951.40625
184.043701	1011524.0
196.008499	262071.09375
196.0439	545920.375
207.024902	244465.703125
224.050201	1472223.0
225.034195	498957.90625
257.179688	127141.5
300.2388	114358.203125
367.052704	3603211.0
368.058594	139275.09375
378.031799	531398.625
460.112701	338133.59375
492.13681	1431324.0
493.139191	161865.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118217
PEPMASS=492.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glibenclamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118217
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118217
SCANS=2369
60.068298	116734.296875
62.638	125008.398438
63.962399	325356.40625
64.970299	277592.3125
78.973	1082694.0
90.906502	118708.101562
92.988701	794143.0
100.551102	132724.703125
116.014	642343.125
126.995499	13681170.0
127.007202	857538.125
127.999702	182520.203125
132.081802	437852.5
151.990707	3205630.0
154.009293	1556585.0
169.020599	381156.1875
170.001297	61947448.0
170.019806	2159771.0
170.027603	3039613.0
171.0047	1270303.0
171.030899	124188.203125
173.495605	409774.1875
182.001007	380042.8125
184.043594	1060221.0
196.007004	158231.09375
196.043701	484616.3125
207.024002	220855.59375
221.281693	129058.601562
224.049805	1433554.0
225.033905	691930.8125
367.052704	4102545.0
368.059814	161856.90625
378.033295	568714.125
460.1138	270370.8125
492.137909	1803873.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118220
PEPMASS=492.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glibenclamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118220
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118220
SCANS=2370
63.962299	253991.5
64.9702	277761.6875
69.115997	103426.0
72.3452	143946.796875
72.761902	117197.601562
78.973099	890941.6875
92.988701	651140.0
116.014297	334176.90625
126.995499	9717243.0
127.007301	666448.3125
127.999802	263065.6875
132.081497	162616.5
151.990799	2290705.0
154.009293	1068183.0
169.020004	314584.59375
170.001297	48423792.0
170.019699	2053818.0
170.027405	2201595.0
171.004898	860973.8125
173.494507	249513.796875
182.002304	188402.203125
184.043503	821086.6875
196.008698	187331.90625
196.044693	279166.1875
202.101303	234.330002
224.050095	1072051.0
225.034103	384484.8125
367.052795	3490210.0
378.033508	334209.3125
460.112	219484.0
492.136597	1524242.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118223
PEPMASS=492.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glibenclamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118223
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118223
SCANS=2371
131.733795	78207.476562
144.710403	75071.570312
151.991394	157123.59375
154.012497	119922.703125
170.001404	11182010.0
170.019608	515237.59375
171.004501	364391.0
171.019699	104408.796875
173.497894	272567.90625
196.044907	95671.882812
202.101395	391.470001
273.06369	129333.398438
296.434814	97191.796875
353.045593	128177.203125
367.052887	98812392.0
368.056091	5768023.0
378.03299	6670837.0
379.023193	556281.375
460.111298	34256700.0
461.114288	2746596.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118225
PEPMASS=492.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glibenclamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118225
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118225
SCANS=2372
142.596695	93638.21875
151.990707	268051.5
170.001404	9932423.0
170.019501	420548.90625
170.0271	365491.09375
171.005493	232719.5
173.496506	382865.1875
202.101395	393.019989
208.857605	81697.007812
227.239807	92924.359375
273.059814	129941.703125
274.980591	102012.898438
355.096497	108509.398438
367.052887	88108000.0
368.056091	5006440.0
378.032898	5805251.0
379.028412	534177.5
460.111389	29355490.0
461.114197	2407274.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118228
PEPMASS=492.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glibenclamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118228
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118228
SCANS=2373
140.733597	98012.273438
170.001297	4462901.0
195.479095	113964.898438
251.784698	113644.5
261.988892	106979.5
335.573395	143246.59375
367.052887	43122728.0
368.056	2383583.0
371.810608	143026.296875
378.032806	2405698.0
379.033203	148877.0
460.111298	14575780.0
461.11499	978750.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118230
PEPMASS=492.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glibenclamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118230
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118230
SCANS=2374
161.612	41367.839844
170.001297	1095764.0
173.496796	221268.796875
176.062393	46925.378906
202.101807	475.76001
367.052887	11756930.0
368.055389	740976.375
378.032196	525051.625
379.027893	94740.5
438.89389	54850.550781
460.111206	3893776.0
461.114899	391966.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118232
PEPMASS=492.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glibenclamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118232
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118232
SCANS=2375
132.725098	10658.389648
148.055893	12153.75
170.001495	382926.8125
173.5186	37682.539062
202.101395	458.559998
203.942993	13725.80957
220.927307	12971.240234
367.052887	4443215.0
368.055908	253519.703125
378.032715	232965.0
379.025208	26377.509766
416.186707	16584.050781
460.111298	1391977.0
461.114685	109020.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118234
PEPMASS=134.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118234
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118234
SCANS=2376
55.175098	10460.80957
56.751499	9654.530273
64.006897	20535.429688
65.014297	491971.0
65.0187	83215.640625
66.009598	46775.648438
66.599403	11405.910156
68.0252	175327.703125
69.445	10064.580078
79.0177	16669.400391
80.0252	54057.800781
90.010201	23810.189453
92.0252	1184457.0
92.032501	126669.203125
92.035599	42439.128906
106.028198	34938.589844
107.036102	3610501.0
107.045197	311244.5
107.049301	129437.0
108.8013	10950.19043
117.0205	32938.261719
132.032196	22215.050781
134.046997	12748860.0
134.059799	785314.6875
134.064896	439374.90625
173.518707	26378.210938
176.1539	13684.469727
188.442703	11449.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118236
PEPMASS=134.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118236
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118236
SCANS=2377
64.006897	46402.570312
65.014297	533433.375
65.018501	74656.78125
65.020798	29665.099609
66.009598	58209.390625
68.0252	177267.296875
75.477997	20991.859375
80.0252	37092.039062
90.009697	28481.910156
92.0252	1146076.0
92.032501	120532.796875
106.0289	33778.871094
107.036102	3203753.0
107.045197	265825.1875
107.049301	117714.796875
134.047104	11881160.0
134.059906	707728.375
134.065002	400254.5
142.170303	31079.509766
159.998001	25655.080078
166.411102	23504.669922
173.4953	42865.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118238
PEPMASS=134.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118238
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118238
SCANS=2378
55.916698	21742.25
61.507599	23402.929688
63.686501	23151.189453
64.006798	29688.880859
65.014297	300605.3125
65.0186	34274.960938
66.009697	57458.921875
68.0252	101724.296875
80.025597	39387.75
90.009804	26046.689453
92.0252	755850.125
92.032501	81181.75
101.597702	23491.759766
107.036201	2171034.0
107.045197	176675.296875
107.049202	80147.40625
121.744301	20584.050781
134.047104	8233319.0
134.059906	488067.40625
134.065002	277063.1875
159.871597	24688.289062
168.209702	23020.519531
173.517105	56082.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118240
PEPMASS=134.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118240
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118240
SCANS=2379
64.006897	19131.449219
65.014297	189481.296875
65.018501	26598.539062
65.465797	14721.450195
66.009903	33203.871094
68.025101	52219.078125
75.135002	14911.830078
80.025597	20076.460938
87.171402	15817.360352
87.454399	12727.709961
90.009697	15486.370117
92.0252	500473.09375
92.032501	53293.558594
106.028702	18645.859375
107.036102	1410738.0
107.045303	113973.203125
107.049202	48595.730469
134.047104	5174517.0
134.059906	302678.40625
134.065002	176036.5
173.518097	42393.058594
178.251007	15731.94043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118242
PEPMASS=134.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118242
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118242
SCANS=2380
51.824001	8618.150391
55.9585	7650.990234
65.014297	136414.796875
65.018501	23611.109375
66.009697	17181.359375
68.0252	40786.179688
80.025597	15195.429688
92.0252	363432.3125
92.032501	40271.21875
97.617798	9634.129883
107.036102	1036961.0
107.045303	92988.96875
107.0495	37256.46875
134.046997	3648886.0
134.059906	235313.296875
134.065002	124015.898438
202.112793	10404.299805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118244
PEPMASS=134.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118244
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118244
SCANS=2381
50.1129	9913.150391
58.212299	9256.969727
74.423698	9979.860352
83.551399	10182.94043
92.025803	14307.269531
92.839302	12949.230469
107.036003	77602.273438
121.998802	8967.429688
134.047302	42916.570312
173.519897	14665.0
193.207794	10375.519531
200.6418	10708.150391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118246
PEPMASS=134.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118246
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118246
SCANS=2382
50.194801	13946.919922
89.252502	13021.80957
99.198097	12716.0
107.036102	115964.796875
116.061096	11601.179688
134.047394	43614.070312
147.850006	13943.919922
173.495804	27934.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118248
PEPMASS=134.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118248
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118248
SCANS=2383
51.8088	13418.120117
52.627399	14269.540039
80.728897	13382.519531
107.036102	124403.0
114.385101	12098.0
134.047394	38177.53125
173.494904	27392.089844
202.101898	312.929993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118250
PEPMASS=134.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118250
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118250
SCANS=2384
64.006401	493563.3125
65.014198	6658976.0
66.009499	673917.6875
68.025101	2056089.0
79.017502	221130.796875
80.025002	954826.6875
80.964699	187832.59375
90.009499	302794.8125
92.025002	15679940.0
106.028198	468557.40625
107.036102	45977840.0
117.020401	246947.203125
125.089897	135448.203125
132.031097	246311.203125
133.039093	170241.09375
133.621002	347534.5
134.046997	132201400.0
134.475006	268539.3125
177.380798	132286.09375
201.289795	341925.09375
202.872192	280815.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118252
PEPMASS=134.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118252
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118252
SCANS=2385
52.866402	128876.601562
60.025799	135103.09375
64.006302	489004.8125
65.014198	6430261.0
66.009499	751390.375
68.025101	2171042.0
79.017502	335378.90625
80.025101	687413.6875
90.009499	271371.90625
92.025002	15927860.0
93.441498	142936.296875
106.028603	340637.3125
106.807198	171191.796875
107.036102	47648320.0
117.020302	337427.40625
132.031097	182313.90625
134.046997	133497600.0
162.557007	146021.203125
201.287903	191979.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118254
PEPMASS=134.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118254
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118254
SCANS=2386
55.909801	142839.296875
59.6255	142838.5
64.006104	321410.3125
65.014198	6107684.0
66.009399	607158.875
68.025101	2054066.0
79.017403	215276.296875
80.025002	913387.1875
90.009399	291163.1875
92.025002	14735160.0
106.028397	378934.3125
107.036102	43287180.0
117.020203	244026.0
129.814896	162082.5
132.029999	167309.703125
133.621201	271610.5
134.046997	130523904.0
134.474792	193560.0
144.371201	132913.5
145.811707	150701.0
164.516296	159442.796875
164.5327	143444.59375
173.505096	216305.703125
201.290695	218622.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118256
PEPMASS=134.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118256
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118256
SCANS=2387
63.105202	141219.0
64.006699	346938.8125
64.977997	123394.101562
65.014397	6743743.0
66.009598	779415.125
68.021896	152595.203125
68.025299	2064896.0
79.017303	413850.8125
80.025299	998257.375
90.009399	213472.796875
92.025299	15403020.0
106.028503	465732.40625
107.036301	44464420.0
117.020699	319020.1875
133.620804	209656.59375
134.047195	123121104.0
134.475494	193737.703125
201.290695	321553.90625
202.872192	236933.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118258
PEPMASS=134.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c(c-2ncnc2n1)N
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118258
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118258
SCANS=2388
51.7687	143084.40625
64.0065	372874.40625
65.014198	6546167.0
66.009399	610164.875
68.025101	2607593.0
79.017502	256853.5
80.025002	828080.125
82.853203	137298.296875
90.009697	236300.296875
92.025101	14170640.0
106.028297	422988.3125
107.036102	41603472.0
117.019997	284878.1875
134.046997	130490304.0
173.506897	264415.0
178.106003	160097.5
196.014694	159659.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118260
PEPMASS=205.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-alpha-Lipoic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118260
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118260
SCANS=2389
53.277302	5727.120117
55.510502	5181.97998
58.9958	18582.320312
59.013901	11375.44043
63.944401	425920.5
63.9487	69890.882812
63.950802	16669.179688
64.952202	611383.125
64.956596	96456.507812
64.958702	22183.640625
65.323097	5235.629883
67.9963	5076.660156
73.011497	15007.990234
77.4646	5544.839844
85.012001	8722.200195
93.070702	62085.039062
98.019798	13650.400391
99.027199	21662.880859
106.938797	5333.939941
109.750801	5931.629883
115.059303	9634.299805
125.873703	10518.959961
127.058502	193241.703125
127.0756	8216.450195
130.960907	6262.160156
137.060898	5555.259766
139.076508	16080.740234
158.951096	25138.269531
159.004196	5892.0
159.048401	31474.289062
171.048401	607415.875
171.066696	29080.560547
171.074493	15561.0
173.497894	13800.459961
182.119797	6292.810059
205.036804	7655.060059
212.536896	5503.97998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118262
PEPMASS=205.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-alpha-Lipoic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118262
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118262
SCANS=2390
58.9958	16001.55957
58.998798	5310.0
59.013699	17173.679688
63.9445	430117.1875
63.9487	69405.890625
63.950699	14875.830078
64.952301	614607.875
64.956596	95783.4375
64.958702	24585.339844
67.896698	4822.870117
70.317497	4925.399902
72.003799	8553.089844
73.011803	12732.200195
93.070801	69075.132812
98.020103	10865.860352
99.027199	16913.480469
115.059303	6464.370117
119.452797	5277.27002
125.873497	11736.910156
127.058601	190344.0
127.070503	13733.540039
133.324005	4928.990234
137.061096	5606.02002
137.848297	5215.160156
139.076401	22269.710938
147.249298	4456.600098
154.944199	4752.759766
158.951096	23514.220703
159.048401	35948.910156
171.048492	625012.8125
171.074005	18237.900391
205.036407	6141.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118265
PEPMASS=205.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-alpha-Lipoic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118265
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118265
SCANS=2391
58.9958	14919.200195
59.013699	14474.969727
63.9445	427975.09375
63.9487	73077.710938
63.950802	14444.05957
64.785004	4875.830078
64.952301	587511.8125
64.956596	93052.273438
64.958702	24790.349609
66.963997	4477.27002
72.003998	6880.279785
73.011803	8074.939941
85.011703	8800.150391
86.478401	4857.149902
93.070801	64278.539062
98.019699	9047.490234
99.027199	15011.709961
115.0588	8581.75
125.873398	7996.950195
127.058601	175614.796875
127.070297	14017.879883
139.076508	26107.390625
158.951202	25322.929688
159.048401	36784.351562
171.048492	591421.875
171.066696	29420.050781
171.074707	15188.469727
173.497604	10600.820312
203.649094	5548.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118267
PEPMASS=205.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-alpha-Lipoic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118267
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118267
SCANS=2392
58.995998	13781.769531
59.014099	10851.299805
63.9445	364398.90625
63.9487	57711.53125
64.5093	5271.259766
64.952301	523474.59375
64.956596	82879.328125
64.958702	19552.210938
72.003998	8624.120117
74.610603	5072.259766
83.926003	5036.919922
92.763199	6141.25
93.070801	51855.058594
93.077904	11386.620117
98.019699	10158.219727
99.027603	10212.839844
115.058998	8261.450195
116.629601	5912.100098
125.873299	6998.040039
127.058601	153341.796875
127.075798	9148.099609
139.077606	13275.530273
148.759903	5487.430176
158.951004	29099.839844
159.048492	28270.960938
171.048492	494370.0
205.036194	6563.600098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118269
PEPMASS=205.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-alpha-Lipoic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118269
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118269
SCANS=2393
51.051102	3171.0
58.995899	11837.650391
59.013599	11706.709961
63.9445	270059.40625
63.9487	47414.589844
64.135498	3817.560059
64.952301	401430.90625
64.956596	68347.203125
64.958702	15794.44043
73.011902	9110.660156
85.011902	4408.660156
93.070702	39613.820312
98.019699	7889.660156
99.027603	6101.740234
107.9468	3520.620117
127.058601	128646.5
127.069901	5254.72998
127.0756	5054.27002
137.060898	5068.129883
139.076294	17551.720703
155.542007	3408.060059
158.951004	27583.830078
159.048492	21811.289062
171.048492	381120.6875
171.066803	16986.570312
171.073898	12027.280273
205.035202	4827.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118271
PEPMASS=205.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-alpha-Lipoic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118271
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118271
SCANS=2394
61.948101	3875.800049
63.569401	3858.100098
64.952202	3952.790039
90.3881	4060.360107
93.070999	6563.390137
123.125	4516.600098
127.058601	24566.050781
158.951202	22075.769531
171.048492	1821640.0
171.066605	77328.34375
171.074203	57016.378906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118273
PEPMASS=205.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-alpha-Lipoic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118273
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118273
SCANS=2395
59.868401	3378.659912
60.4501	3409.679932
64.8097	3531.850098
90.195999	3318.449951
93.0709	17470.529297
99.540703	3561.320068
113.079803	3929.790039
125.8731	5364.240234
127.058601	46487.648438
158.951096	22658.75
159.048294	6282.290039
161.850296	5010.839844
171.048492	2398495.0
171.066696	101197.398438
171.074295	75581.726562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118275
PEPMASS=205.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-alpha-Lipoic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118275
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118275
SCANS=2396
66.990501	6386.549805
69.969902	5455.580078
93.071198	13762.549805
126.229599	5119.140137
127.058601	45767.890625
158.951096	18868.800781
171.048492	2318313.0
171.066696	103717.5
171.074203	70165.96875
173.516006	14647.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118277
PEPMASS=205.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-alpha-Lipoic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118277
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118277
SCANS=2397
58.032101	3934.199951
78.871597	3785.699951
90.269997	4768.009766
93.071297	6259.47998
127.058502	22171.130859
158.951096	32444.029297
170.299805	4111.740234
171.048492	1185503.0
171.066696	55775.738281
171.074295	38016.058594
173.498001	8720.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118280
PEPMASS=205.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-alpha-Lipoic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118280
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118280
SCANS=2398
56.980301	29302.839844
58.995899	324301.5
59.013599	320279.8125
63.8032	9373.94043
63.9445	7042449.0
63.948399	224878.203125
64.8078	9382.650391
64.952301	11244250.0
64.956398	355446.5
64.958397	292738.09375
65.039398	8738.820312
65.097198	13915.509766
67.055199	44376.679688
67.156898	7405.470215
67.944603	8675.200195
71.013702	15112.830078
72.0037	243997.296875
73.011497	241211.796875
81.982498	9017.320312
85.006798	9895.69043
85.011497	144668.90625
85.130203	8581.910156
86.019402	87426.773438
87.0271	57234.71875
89.006699	7665.560059
92.995796	10274.169922
93.070702	3500328.0
97.011398	51771.199219
98.019302	291239.6875
99.0271	327951.40625
111.027397	44695.21875
111.081497	9166.730469
115.058502	129900.398438
120.990303	10693.490234
125.060799	18166.320312
127.058601	3450081.0
137.060593	115813.398438
139.076294	355609.09375
141.091904	77321.289062
145.890198	8268.790039
153.038498	18838.359375
159.048599	560749.625
162.893494	53246.46875
170.432495	9265.849609
171.048401	8748217.0
171.669006	10834.320312
172.051895	23510.990234
205.036194	130300.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118282
PEPMASS=205.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-alpha-Lipoic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118282
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118282
SCANS=2399
56.885899	8056.169922
56.9804	36420.941406
58.996101	338080.59375
59.013802	340208.59375
63.944698	7267413.0
64.085297	10194.25
64.6651	8704.139648
64.808701	10612.799805
64.952499	11378710.0
65.039497	10615.849609
65.096901	13445.919922
67.055298	43864.699219
70.996399	11498.580078
71.013901	19835.669922
72.003899	252443.90625
73.011803	228500.0
85.011703	154009.703125
86.0196	69974.28125
87.027397	56677.140625
92.995697	9583.660156
93.0709	3407139.0
97.011597	42967.039062
98.019501	308656.1875
99.027397	301609.5
99.035004	13015.629883
111.027702	30958.810547
112.035797	9305.519531
115.0588	131652.40625
125.061302	10127.099609
127.0588	3185840.0
137.060898	104142.296875
139.076508	339166.3125
140.995895	8486.919922
141.092194	71330.40625
145.891098	12576.799805
146.023895	8922.230469
153.038406	14474.0
159.048599	506023.59375
162.893494	60159.859375
171.048492	8003113.0
172.050903	9586.160156
205.035995	89565.28125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118284
PEPMASS=205.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-alpha-Lipoic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118284
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118284
SCANS=2400
52.141102	8729.660156
56.980202	31384.210938
58.995899	300541.09375
59.013599	312376.09375
63.9445	6747775.0
63.948399	212865.5
63.950401	180604.59375
64.952301	10492330.0
64.958397	308578.5
65.119499	8016.069824
67.055099	43774.058594
71.013702	22532.960938
72.0037	242791.90625
73.011497	210414.0
80.533096	8485.44043
85.011497	115704.101562
86.019302	76881.539062
87.027199	44164.601562
89.650597	8981.240234
92.995903	9703.719727
93.070702	3227555.0
97.011497	47626.628906
98.019203	273606.90625
99.0271	268780.59375
111.027496	27974.029297
115.058502	115318.601562
125.060699	17670.259766
126.356003	9088.740234
127.058601	2998296.0
127.075897	86200.539062
137.060699	107140.796875
139.076294	335717.0
141.091904	71761.21875
153.037994	16540.519531
159.048599	504665.0
162.893494	58342.738281
171.048401	7637148.0
174.589706	9063.110352
205.036194	90306.273438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118286
PEPMASS=205.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-alpha-Lipoic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118286
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118286
SCANS=2401
56.980301	25208.800781
58.9958	341320.6875
59.013599	329208.8125
63.9445	6769740.0
64.808098	11828.120117
64.952301	10699160.0
67.055	42883.851562
67.569397	8022.790039
70.996399	8739.589844
71.013702	16857.039062
72.0037	233091.5
73.011497	226717.0
81.070396	8731.25
85.011497	113250.101562
86.019302	88222.359375
87.027199	50250.511719
92.995697	12572.360352
93.070702	3171194.0
97.011299	46987.058594
98.019203	266181.0
99.027	256069.203125
111.027199	29543.890625
111.081703	9206.599609
115.058502	116543.796875
125.060402	12517.379883
127.058601	2949081.0
137.060699	93301.460938
139.076294	304121.90625
141.091995	65389.570312
145.890396	11133.94043
153.037994	11047.740234
159.048492	485223.59375
162.893295	54357.03125
171.048401	7666478.0
172.052307	27483.369141
205.036194	92694.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118288
PEPMASS=205.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-alpha-Lipoic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118288
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118288
SCANS=2402
51.716801	7824.200195
54.100101	9017.19043
56.980301	29763.949219
58.995899	322618.40625
59.013599	271577.6875
63.803699	17071.289062
63.9445	6250425.0
64.085701	14946.820312
64.808197	17896.679688
64.952301	9924972.0
65.097	25963.859375
67.055	51166.730469
68.588203	8702.769531
71.013702	14244.610352
72.0037	215649.796875
73.011497	220884.296875
85.011497	117873.101562
86.019402	72821.1875
87.0271	47082.269531
93.070702	2840517.0
93.318802	9093.519531
97.011497	46924.730469
98.019203	251669.90625
99.0271	261004.703125
107.564499	8534.879883
111.027397	25315.230469
115.058502	114607.398438
125.060799	9768.370117
127.058701	2651438.0
137.060593	95442.523438
139.076294	285375.0
141.091995	59669.480469
153.037399	8316.0
159.048599	422376.90625
162.893494	61693.679688
170.432907	13935.820312
171.048401	6670016.0
171.668106	15043.040039
172.050903	16869.75
185.023102	9382.889648
201.288498	13707.219727
202.873703	12084.269531
205.036102	94602.28125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118289
PEPMASS=205.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-alpha-Lipoic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118289
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118289
SCANS=2403
59.014099	12499.980469
64.952301	31003.710938
90.097504	8248.339844
93.070801	33758.03125
127.049004	11500.450195
127.058701	227689.5
139.076401	49959.660156
159.048706	59572.058594
162.893402	26667.470703
170.434799	24287.539062
171.048401	30288400.0
171.665207	21947.390625
172.0513	67333.929688
201.292801	11223.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118291
PEPMASS=205.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-alpha-Lipoic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118291
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118291
SCANS=2404
59.733299	7555.040039
64.952499	16036.660156
76.475502	8584.370117
93.0709	19745.560547
97.4711	8573.219727
112.0438	9324.879883
127.049202	11006.870117
127.058701	201911.296875
139.076294	42437.171875
159.048599	44072.261719
162.893295	37076.78125
170.432297	66952.15625
171.048401	28389620.0
171.667694	63814.730469
172.051498	68406.71875
201.287704	20671.640625
202.874695	20900.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118293
PEPMASS=205.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-alpha-Lipoic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118293
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118293
SCANS=2405
54.826698	8096.890137
64.9524	17565.480469
67.447403	9147.669922
93.070801	13795.490234
122.675301	9347.790039
127.049103	10882.160156
127.058601	159782.09375
132.737701	8925.839844
139.076508	42594.800781
159.048599	41519.75
162.893799	42528.738281
170.433899	56079.089844
171.048401	24352590.0
171.666306	61013.320312
172.051605	64345.039062
201.290207	28923.910156
202.871994	24714.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118294
PEPMASS=205.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-alpha-Lipoic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118294
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118294
SCANS=2406
64.952301	28643.009766
65.848198	6969.100098
93.070999	15542.740234
105.525398	9167.709961
111.080902	9521.639648
127.049202	11287.69043
127.058701	208780.0
139.076294	47457.191406
159.048294	57128.648438
162.894104	24337.099609
170.433701	67195.9375
171.048401	28416240.0
171.666397	65654.140625
172.051193	65871.289062
173.502701	10358.589844
201.2892	20512.470703
202.873001	24876.470703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118296
PEPMASS=205.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-alpha-Lipoic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118296
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118296
SCANS=2407
51.062801	7759.140137
59.268002	8083.129883
64.9524	27661.980469
72.725403	7387.259766
85.127098	8255.389648
93.070602	16131.290039
120.990097	11172.150391
127.058701	207073.5
128.101395	8974.099609
139.076294	45843.339844
159.048706	39638.628906
162.893799	35274.308594
170.432297	27070.5
171.048401	25799840.0
171.668106	23392.529297
172.051498	57130.730469
202.874405	11204.139648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118298
PEPMASS=212.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Baclofen - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118298
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118298
SCANS=2408
57.520802	9791.030273
99.320396	9672.120117
110.642799	10505.610352
111.001701	10893.540039
132.082794	20098.380859
139.031906	2311618.0
139.045395	128924.898438
139.050705	73948.039062
151.031906	897323.8125
151.047195	45005.851562
151.053406	21264.550781
151.063995	8132.180176
151.066803	7769.799805
153.011093	99873.65625
168.058594	105795.203125
173.495407	16296.839844
183.021896	307859.90625
183.041504	12029.929688
194.037598	39463.890625
195.022003	60053.730469
201.214096	10936.290039
212.048401	2276081.0
212.084198	58678.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118300
PEPMASS=212.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Baclofen - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118300
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118300
SCANS=2409
57.440201	29227.839844
69.0896	29291.230469
74.469002	34706.851562
110.138397	34968.660156
132.082306	63058.25
133.736206	31362.359375
139.031906	3417990.0
139.045395	199815.296875
139.051193	99630.46875
151.031906	1414970.0
153.012604	74445.953125
168.058502	152553.796875
180.625198	39281.839844
183.021896	484153.90625
194.037201	63628.03125
195.022293	106439.898438
212.048492	3632740.0
212.084305	98282.882812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118302
PEPMASS=212.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Baclofen - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118302
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118302
SCANS=2410
89.285004	32610.320312
139.031906	3127024.0
139.050705	131028.398438
151.031799	1162006.0
153.011002	128024.5
158.320908	32883.21875
168.058594	151401.09375
183.021698	416962.8125
194.038895	59400.730469
195.022003	85772.710938
212.048294	3277095.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118304
PEPMASS=212.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Baclofen - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118304
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118304
SCANS=2411
51.876499	38706.550781
52.366901	34265.769531
64.955002	36183.730469
83.829903	37446.128906
95.743401	33255.71875
115.332603	34838.660156
139.031906	2633040.0
149.391693	41103.03125
151.031906	978753.1875
153.011703	91828.75
159.024506	44544.679688
168.058807	112379.203125
183.021805	398111.6875
194.037796	41692.859375
195.023102	60557.941406
212.048492	2759412.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118307
PEPMASS=212.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Baclofen - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118307
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118307
SCANS=2412
50.478001	26880.589844
62.186401	32891.96875
67.091103	28777.779297
112.486397	28454.830078
134.422607	35027.710938
139.031906	1914836.0
151.031799	769115.625
153.010605	89845.703125
161.706299	34399.859375
168.058197	95210.867188
183.021805	281623.8125
195.021896	56150.96875
212.048492	2033343.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118309
PEPMASS=212.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Baclofen - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118309
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118309
SCANS=2413
58.660301	20272.410156
60.352798	23349.009766
102.898201	24485.630859
104.383904	23938.990234
111.001503	50552.648438
132.081802	103408.898438
139.031906	2746107.0
139.045395	151172.09375
139.050507	91490.289062
151.031799	7420838.0
151.047104	378455.6875
151.053207	236482.203125
153.0112	619528.875
153.026306	42150.070312
161.336395	22220.199219
168.058594	1197432.0
183.021805	2126241.0
183.041	89936.773438
183.050003	70092.65625
187.570801	24700.320312
194.037796	236484.296875
195.021896	1213652.0
195.043396	38377.238281
202.102203	344.730011
221.711594	21505.859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118312
PEPMASS=212.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Baclofen - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118312
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118312
SCANS=2414
70.937401	45648.628906
132.082306	75797.59375
139.031906	2005061.0
151.031799	5004051.0
151.053207	173536.59375
153.011093	457997.40625
157.020401	41778.550781
168.058502	707183.625
173.519897	57857.140625
183.021896	1521237.0
194.037292	194171.796875
195.021805	735203.3125
200.116592	46559.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118315
PEPMASS=212.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Baclofen - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118315
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118315
SCANS=2415
68.442802	22053.810547
107.569504	22318.869141
132.082397	45334.628906
139.031906	719373.125
151.031799	1938719.0
151.047104	105409.5
153.011093	177238.59375
168.058502	304830.5
172.446594	29201.480469
183.021896	548723.8125
194.0392	53349.441406
195.021896	262658.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118317
PEPMASS=212.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Baclofen - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118317
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118317
SCANS=2416
118.652199	8945.55957
120.267601	11610.75
131.508194	10781.830078
139.031998	126222.703125
151.031906	319496.8125
153.0112	28063.550781
168.058594	49312.980469
176.4328	11071.429688
183.021896	127986.296875
194.037704	17566.599609
195.021698	53880.589844
212.710907	10487.450195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118319
PEPMASS=212.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Baclofen - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118319
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118319
SCANS=2417
54.498699	65315.148438
73.7034	58543.109375
75.215797	71979.976562
78.124298	65347.359375
79.0597	60586.980469
82.0299	70110.40625
111.0009	102075.796875
132.082001	188111.796875
139.031906	17635970.0
151.031998	6724649.0
151.047195	130946.898438
153.011902	158464.703125
168.058502	723414.375
173.503693	114298.601562
183.021805	1943042.0
194.037994	273074.40625
195.021896	465703.3125
201.289993	148280.796875
202.872894	142856.0
212.048492	12663280.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118322
PEPMASS=212.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Baclofen - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118322
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118322
SCANS=2418
72.345901	115910.703125
81.720703	103564.0
111.000702	164385.203125
118.452499	119924.898438
127.199303	110146.703125
132.082001	175636.09375
139.031998	26418380.0
151.031998	9694255.0
153.011307	378578.90625
165.009903	108363.203125
168.058395	1023634.0
173.485504	136933.203125
183.021805	2679180.0
194.037003	202376.40625
195.021606	793391.375
201.289093	265616.40625
202.599106	113508.296875
202.872406	275793.0
203.580307	121255.5
212.048401	17579850.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118324
PEPMASS=212.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Baclofen - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118324
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118324
SCANS=2419
52.494202	124190.0
53.4132	131308.296875
53.4291	137096.796875
53.540798	130280.601562
70.843399	139844.5
75.477798	135520.703125
95.586899	140057.5
132.081894	282416.8125
139.031998	22920900.0
151.031998	8335296.0
153.011093	316341.90625
168.058502	833445.125
183.021698	2150675.0
194.037704	153121.296875
195.022202	548529.375
197.618805	132754.59375
199.514297	126809.398438
201.069397	163972.90625
201.290604	262334.59375
202.871506	272093.59375
212.048492	14806900.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118348
PEPMASS=212.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Baclofen - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118348
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118348
SCANS=2420
52.426102	116163.796875
67.259201	114885.5
69.622597	126555.0
83.789703	117770.0
84.392403	123305.398438
111.524399	119527.398438
116.389999	132090.296875
139.032104	15438640.0
151.031998	5538264.0
153.011902	264096.3125
168.058594	602132.3125
183.021698	1693000.0
195.022003	531422.875
201.288895	261858.40625
202.873703	205874.5
212.048401	11184530.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118351
PEPMASS=212.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Baclofen - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118351
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118351
SCANS=2421
50.067402	93183.5
50.579201	103330.898438
57.618599	91936.867188
62.825901	88889.796875
66.557701	94030.289062
81.564903	83560.046875
82.6437	76223.046875
136.274399	92960.210938
139.031998	7632534.0
151.032104	2679407.0
168.058594	282222.0
183.021805	845022.0
195.021606	192617.40625
201.288895	277505.3125
202.872803	247195.296875
212.048492	5089068.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118353
PEPMASS=212.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Baclofen - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118353
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118353
SCANS=2422
61.0294	6024.669922
79.250198	3588.219971
103.055397	3617.560059
111.000702	34434.570312
112.7463	3542.780029
132.081894	86173.273438
138.581207	3585.040039
139.031906	3339932.0
139.484604	4362.47998
150.522202	7902.120117
151.031998	8562655.0
151.543701	10203.990234
152.037506	5977.649902
153.0112	178306.203125
165.011597	10078.759766
168.058502	1267425.0
183.021698	1781288.0
194.037796	203107.90625
195.021896	1329805.0
201.072006	4029.590088
202.872101	4176.5
212.048401	2751735.0
213.051605	62406.808594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118355
PEPMASS=212.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Baclofen - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118355
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118355
SCANS=2423
54.9174	31791.480469
58.924599	28496.320312
60.0131	26538.320312
61.0294	39228.519531
66.305199	29609.119141
66.540398	31055.230469
79.031403	25665.960938
80.8685	30004.929688
83.726997	31629.650391
111.000702	185718.796875
132.081894	456318.09375
137.015793	38904.050781
139.031998	17838170.0
150.520599	46014.890625
151.031998	43812632.0
151.545593	36186.421875
153.011307	1256330.0
165.011093	41128.078125
168.058594	6841896.0
173.551498	33631.289062
183.021698	9335234.0
194.037796	1168975.0
195.021896	7264518.0
201.072006	35394.410156
201.289505	44955.089844
202.875397	35234.0
212.048492	632409.375
213.052002	251016.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118357
PEPMASS=212.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Baclofen - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118357
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118357
SCANS=2424
62.284599	123824.101562
82.989098	119318.601562
84.550598	119818.0
98.4767	115126.296875
111.000397	141361.59375
121.940201	179572.296875
128.168396	118537.203125
132.081894	294911.0
139.031998	17445270.0
151.031998	47787360.0
153.011398	1810485.0
168.058594	8031060.0
173.483795	261007.5
183.021698	11217860.0
194.037903	1145080.0
195.021896	9315297.0
201.070297	192383.5
201.288803	371430.3125
202.873306	383674.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118359
PEPMASS=212.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Baclofen - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118359
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118359
SCANS=2425
55.473801	128746.0
64.757401	117294.796875
67.046204	117297.101562
97.464798	129398.898438
101.266602	121112.296875
139.031998	5169672.0
151.032104	13518860.0
153.010895	510365.8125
168.058594	2174974.0
173.484894	123842.898438
183.004593	230007.0
183.021805	2740607.0
194.036896	205687.0
195.021896	2375501.0
201.072693	234422.09375
201.290497	257622.90625
202.872192	327289.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118362
PEPMASS=212.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Baclofen - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CC(=O)O)CN)Cl
INCHI=InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118362
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118362
SCANS=2426
71.343002	32553.789062
79.938499	30147.080078
124.5149	31940.130859
132.082001	40817.441406
139.031998	1665353.0
151.031998	4366148.0
153.011398	141608.796875
168.058594	726709.3125
183.021805	890322.3125
194.037598	82684.617188
195.002808	32022.099609
195.022003	943549.3125
201.070694	40679.25
201.287796	93813.367188
202.873901	102055.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118364
PEPMASS=240.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Mefenamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118364
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118364
SCANS=2427
67.418503	3532.110107
68.904602	3375.25
73.334198	3407.659912
78.280899	3939.810059
92.050201	23739.919922
104.953598	5798.990234
105.0588	4759.279785
116.051399	3773.379883
118.066803	9436.5
119.722298	3698.52002
120.081902	9790.709961
179.071396	6975.540039
179.0867	50261.75
180.081696	124894.601562
186.692307	3929.25
192.082001	97175.382812
194.097504	85022.398438
196.113098	1772390.0
196.134903	68578.476562
196.144196	55072.890625
225.405197	4654.069824
240.103195	667752.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118365
PEPMASS=240.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Mefenamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118365
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118365
SCANS=2428
53.946899	5451.589844
60.312302	5680.040039
92.0504	25625.289062
104.953697	7014.779785
120.0821	8108.209961
120.560501	4929.720215
167.142303	6207.330078
179.086807	47021.609375
180.081802	112982.203125
192.081894	100602.703125
194.097504	62731.578125
196.113098	1467620.0
196.134995	58214.730469
196.144302	46624.300781
240.103302	571281.375
240.132004	18319.099609
240.145096	15896.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118368
PEPMASS=240.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Mefenamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118368
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118368
SCANS=2429
55.472099	6010.160156
60.3992	5276.299805
74.104401	5710.649902
81.974098	4842.27002
92.050499	19238.25
98.9674	4845.72998
104.954102	8324.889648
120.0821	7547.529785
173.518097	7024.930176
179.086807	44129.070312
180.081802	109982.796875
181.091095	6448.319824
192.082001	106321.0
194.097504	67181.570312
196.113205	1548343.0
196.134995	64522.03125
196.144394	48686.101562
240.103302	492109.1875
240.132202	16423.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118371
PEPMASS=240.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Mefenamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118371
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118371
SCANS=2430
50.081799	4180.169922
92.0504	20344.720703
104.954002	5392.209961
109.9226	4063.52002
120.082199	5065.25
139.978302	4275.450195
179.072006	5428.52002
179.0867	40855.621094
180.081894	107054.898438
188.5289	4161.0
192.081894	102555.0
194.097504	72898.84375
196.113205	1565125.0
196.134995	59487.550781
196.144104	46199.53125
240.103195	536635.125
240.132706	16667.300781
240.145096	12403.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118373
PEPMASS=240.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Mefenamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118373
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118373
SCANS=2431
50.890099	4621.120117
51.413601	4627.0
59.605099	4313.439941
61.6259	4798.529785
66.693001	4370.189941
86.4188	4974.959961
92.050301	19541.300781
101.451401	4410.540039
104.954102	5383.970215
118.065804	7682.200195
120.082199	6541.359863
169.341003	4869.790039
179.071793	5267.359863
179.086594	38922.140625
180.081696	108394.601562
192.081894	91004.859375
194.097595	69565.546875
196.113098	1486413.0
196.134903	56680.761719
196.144394	47123.328125
240.103195	531234.8125
240.131699	17647.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118375
PEPMASS=240.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Mefenamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118375
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118375
SCANS=2432
70.9123	3663.23999
71.500397	3571.179932
87.158699	3791.169922
119.957603	3600.280029
152.997498	3289.629883
157.428696	4051.439941
173.517105	7302.350098
180.083801	4127.529785
196.113098	2753865.0
196.134995	101365.703125
196.144302	84068.007812
196.983704	3787.5
240.103195	27223.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118377
PEPMASS=240.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Mefenamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118377
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118377
SCANS=2433
68.8041	3647.889893
102.943298	3390.939941
104.9543	6517.490234
112.509804	3328.459961
116.057899	3558.879883
139.153107	3367.649902
139.5327	3722.639893
157.008408	4583.0
173.497696	7927.720215
179.125595	3623.649902
196.113098	2680295.0
196.134903	103062.0
196.144302	84691.5625
225.556305	3298.879883
240.102798	23174.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118379
PEPMASS=240.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Mefenamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118379
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118379
SCANS=2434
85.548203	3812.110107
104.954597	4288.47998
125.607399	3990.040039
196.113098	2451107.0
196.134796	87736.796875
196.144501	79029.460938
196.900894	6032.830078
239.010498	3674.449951
240.103195	21881.119141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118381
PEPMASS=240.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Mefenamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118381
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118381
SCANS=2435
62.6772	3370.889893
85.746498	3414.26001
96.7407	3782.550049
104.9543	7425.810059
117.147202	3603.939941
119.947304	3944.719971
172.868698	3983.090088
180.082001	3573.439941
196.113098	2269541.0
196.134995	86482.429688
196.144302	71706.273438
196.901093	3574.550049
215.786407	3695.389893
221.003494	4409.27002
235.441193	3877.639893
239.968399	3674.129883
240.102997	18902.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118383
PEPMASS=240.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Mefenamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118383
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118383
SCANS=2436
70.520302	3179.590088
72.206802	3750.72998
74.264603	3261.840088
75.273102	3482.669922
78.015198	3587.280029
86.026299	3625.25
104.953598	14211.030273
105.913002	3550.969971
107.386398	3653.659912
142.882706	3695.439941
153.766602	3903.76001
154.975204	6420.75
172.868393	8408.259766
173.494598	7094.149902
196.113098	2103404.0
196.134796	78031.3125
196.144501	68426.546875
240.103195	12635.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118385
PEPMASS=240.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Mefenamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118385
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118385
SCANS=2437
52.019001	29471.460938
54.034698	34523.269531
65.039497	144710.5
66.034798	103197.296875
78.034798	10571.94043
79.055	14964.049805
89.991997	9969.570312
90.035698	13169.219727
91.042503	42127.0
91.055	48721.328125
92.0504	2721080.0
93.0709	75537.203125
103.042702	40671.230469
104.050797	40685.28125
105.058296	633573.625
116.0504	180605.09375
118.066101	611710.3125
120.081703	745489.8125
121.0653	19116.339844
129.058701	39121.300781
129.071304	41797.898438
130.066299	121077.398438
142.065796	44116.390625
143.073898	121490.398438
144.081802	300175.40625
154.066803	56551.179688
156.083298	20227.169922
165.058395	50697.410156
166.066498	89598.84375
167.074203	33510.230469
168.082001	29334.099609
169.104401	18413.310547
170.097107	25816.349609
178.0793	66763.53125
179.0867	3502729.0
180.081802	9101357.0
181.089493	272091.90625
192.082108	6507714.0
193.089905	158708.203125
194.097794	4563952.0
195.104996	55736.578125
195.359695	174838.203125
196.1129	89394152.0
196.8703	168997.90625
197.116501	64657.019531
240.101395	36689.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118387
PEPMASS=240.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Mefenamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118387
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118387
SCANS=2438
57.002102	1089029.0
82.3088	1399380.0
82.991699	1214699.0
92.0504	3857208.0
118.065804	1277455.0
120.0821	1857295.0
120.4114	1261913.0
121.386299	1290060.0
144.082001	1482118.0
166.849304	1460511.0
179.073303	1680683.0
179.086899	11251480.0
180.081802	28966670.0
187.037292	1326786.0
192.081802	25064120.0
194.097702	19122170.0
196.113297	436934784.0
197.115997	1552390.0
201.070602	1572564.0
201.289505	2420192.0
202.443497	1325460.0
202.871399	2058383.0
214.178406	1239137.0
229.018906	1319587.0
240.102798	154276496.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118389
PEPMASS=240.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Mefenamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118389
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118389
SCANS=2439
61.063202	211908.90625
97.817902	233741.09375
111.719902	219142.296875
159.996994	244439.40625
173.4823	404146.5
195.3591	965124.8125
196.113098	345638112.0
196.870895	805205.3125
197.116592	2416661.0
201.071396	345262.59375
201.290405	941587.625
202.871796	1198540.0
240.102997	2794185.0
241.105896	621362.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118391
PEPMASS=240.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Mefenamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cccc(c1C)Nc2ccccc2C(=O)O
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118391
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118391
SCANS=2440
73.870399	340881.59375
117.778702	318053.09375
137.899399	353913.09375
173.506195	397098.3125
186.871902	343817.09375
196.113297	64023740.0
197.115494	456301.59375
201.070404	816148.875
201.288895	863001.5
202.873398	752652.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118393
PEPMASS=251.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cimetidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118393
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118393
SCANS=2441
55.026699	60093.929688
55.0299	1712499.0
55.033298	328038.1875
55.035	64669.800781
66.009697	88951.976562
76.022797	12370.719727
80.025497	11687.299805
97.051697	14486200.0
97.059601	1358320.0
97.063004	483246.6875
105.411797	7720.959961
117.038498	7640.830078
121.052597	11287.980469
123.067398	709451.1875
123.078499	47783.121094
157.055206	4830560.0
157.071198	233711.203125
157.077698	156115.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118395
PEPMASS=251.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cimetidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118395
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118395
SCANS=2442
55.0299	3160369.0
55.033298	578936.3125
62.460602	82805.273438
66.009903	177737.203125
83.456596	80764.296875
92.843498	94057.960938
93.543503	79585.703125
97.051697	31088370.0
97.059601	2918434.0
97.063103	1118442.0
109.066498	83516.210938
110.7397	86184.34375
123.067398	1467719.0
157.055206	9828774.0
157.070694	498512.5
157.077805	346414.5
184.413605	93972.328125
202.981995	101837.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118396
PEPMASS=251.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cimetidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118396
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118396
SCANS=2443
55.0299	2072284.0
55.033298	418227.5
72.508003	109113.0
97.051697	23248790.0
97.0597	2210292.0
97.063103	767729.875
107.517799	112968.898438
123.067497	852916.8125
157.055206	7230308.0
157.070908	460355.59375
187.823196	124511.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118399
PEPMASS=251.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cimetidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118399
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118399
SCANS=2444
55.029999	1290281.0
55.033199	227118.09375
57.0662	94185.539062
61.501499	92603.726562
68.976501	92869.453125
73.608002	88544.226562
86.213997	96131.046875
97.051697	15441540.0
97.059601	1472804.0
97.063103	531594.1875
103.986099	93687.796875
116.5215	87767.398438
123.067398	646334.125
145.059799	96608.21875
157.055206	4686393.0
157.070602	234094.09375
167.130203	86289.382812
172.697998	97750.257812
203.795395	86623.453125
222.381195	104923.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118401
PEPMASS=251.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cimetidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118401
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118401
SCANS=2445
55.0299	463985.40625
55.033298	92084.03125
59.292198	11607.040039
66.009804	24196.099609
75.2537	8883.410156
75.686798	8095.689941
87.168198	9569.349609
97.051697	5111818.0
97.059601	491399.3125
97.063004	174493.09375
123.067398	238491.0
123.503403	8756.889648
157.055206	1733266.0
157.070999	86802.882812
157.077698	56083.660156
230.501007	7810.72998
241.501999	10514.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118403
PEPMASS=251.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cimetidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118403
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118403
SCANS=2446
90.160698	114439.398438
96.2798	94851.398438
97.051697	4690543.0
97.059601	485127.90625
97.721901	98047.101562
123.067802	138751.90625
134.5354	95689.453125
157.055206	19541760.0
157.070999	1036438.0
157.077805	584701.6875
231.688995	114322.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118406
PEPMASS=251.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cimetidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118406
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118406
SCANS=2447
97.051697	1152136.0
97.0597	106306.601562
97.063004	39663.519531
123.067398	43472.671875
157.055206	4826138.0
157.070999	232039.59375
157.077606	157085.90625
230.028305	8010.430176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118408
PEPMASS=251.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cimetidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118408
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118408
SCANS=2448
55.030102	5650253.0
66.009804	231631.796875
77.816002	111718.296875
78.696098	103506.398438
80.025299	85620.84375
83.866798	89980.757812
91.505501	82745.226562
96.789001	118256.703125
97.051804	75430872.0
97.315598	104750.796875
98.049004	99988.609375
98.055298	164632.40625
123.067596	2791291.0
137.180695	89500.59375
149.694595	99466.796875
157.055405	18805100.0
201.071503	104313.5
201.288696	188965.203125
202.872192	175762.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118410
PEPMASS=251.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cimetidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118410
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118410
SCANS=2449
54.029099	111907.898438
55.030102	6601270.0
59.417301	114442.203125
62.684601	106715.601562
64.385399	119433.898438
66.009598	276298.09375
70.823997	103423.398438
71.804703	101148.398438
74.678101	106903.0
75.632797	121465.101562
90.084	103372.898438
96.789001	120578.0
97.051804	75218432.0
97.315399	181330.09375
98.055603	183443.796875
123.067703	2717874.0
157.055496	19046690.0
201.071106	183216.703125
201.2901	301286.09375
202.871597	243772.703125
218.194199	136620.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118413
PEPMASS=251.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cimetidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118413
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118413
SCANS=2450
53.012299	126976.703125
55.029999	6339302.0
66.009697	195406.703125
67.390701	118882.5
67.819702	107903.101562
80.025002	105668.796875
86.461998	109923.101562
97.051804	69297608.0
97.599503	102002.703125
98.055099	147942.5
123.067596	2697660.0
157.055405	16439780.0
171.310303	114698.203125
173.504303	238290.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118415
PEPMASS=251.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cimetidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118415
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118415
SCANS=2451
55.030102	5602792.0
60.776001	109821.796875
64.446701	124972.296875
66.009804	304367.0
74.280502	115040.898438
79.751602	104587.601562
83.008003	103402.296875
87.4925	133878.703125
96.233902	125739.796875
97.051804	67314200.0
98.054901	149099.5
99.015602	140941.0
110.082397	121441.296875
123.067596	2531353.0
131.348297	109560.296875
157.055405	17802640.0
173.486099	278568.40625
201.071701	169283.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118417
PEPMASS=251.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cimetidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118417
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118417
SCANS=2452
55.030102	3617399.0
64.226601	104916.203125
65.695602	101636.0
66.009804	296684.3125
97.051804	58400340.0
97.3162	158909.703125
123.067703	2012586.0
157.055405	15889770.0
201.070908	166401.59375
201.288605	170418.09375
202.875	139987.796875
210.638504	110295.5
216.284607	126033.101562
216.981506	153958.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118419
PEPMASS=251.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cimetidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118419
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118419
SCANS=2453
97.051903	2725941.0
109.402901	74617.632812
136.958206	66008.671875
157.055405	54414500.0
158.058395	177024.296875
173.5065	129875.5
201.071304	96728.851562
201.291595	91698.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118421
PEPMASS=251.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cimetidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118421
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118421
SCANS=2454
76.769203	114024.0
95.203796	93102.757812
97.051903	3300069.0
121.6008	98368.148438
121.951103	93052.539062
123.067703	107231.296875
156.514099	92517.59375
157.055496	61877008.0
157.598602	100254.101562
158.057999	188943.40625
173.505096	201875.59375
192.329895	96091.726562
201.071594	191099.90625
201.288498	209122.296875
202.873001	186796.90625
228.307205	99267.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118424
PEPMASS=251.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cimetidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118424
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118424
SCANS=2455
78.725304	86152.773438
81.282303	84971.828125
86.165901	81112.703125
97.051903	2159840.0
102.696098	80691.492188
157.055405	42317740.0
166.451996	101419.601562
169.499893	95849.570312
201.070999	154483.296875
201.289795	208774.5
202.871506	255756.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118426
PEPMASS=251.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cimetidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c([nH]cn1)CSCC/N=C(\NC)/NC#N
INCHI=InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
INCHIAUX=AQIXAKUUQRKLND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118426
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118426
SCANS=2456
97.051804	2207388.0
100.683296	85645.828125
157.055405	41528980.0
158.058395	184554.296875
201.071793	88191.242188
201.2892	316327.59375
202.872604	308743.8125
226.3479	90779.703125
232.0103	85846.367188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118428
PEPMASS=266.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulfafurazole - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118428
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118428
SCANS=2457
52.0191	118704.898438
55.0186	365344.3125
61.970299	1137190.0
61.9744	230926.59375
63.9622	11905640.0
63.966499	1933314.0
63.968498	434093.5
66.034698	798208.8125
66.038902	223809.296875
74.719101	101834.703125
77.965302	1379101.0
77.970802	166680.296875
78.973198	3689764.0
78.978798	409302.8125
79.957397	302545.3125
79.980904	5327556.0
79.986801	621753.375
79.989799	191897.40625
82.029602	630559.625
84.045197	903284.875
85.029602	163235.09375
91.042603	1520371.0
92.050301	4556379.0
92.057503	451510.59375
95.0252	213440.703125
107.037498	3452944.0
107.046402	276836.0
107.061302	604853.625
108.045303	4981634.0
108.054398	379883.8125
109.040604	1257149.0
110.048897	266213.90625
119.061302	352862.90625
126.172096	99477.3125
133.040405	302852.90625
140.017593	268890.5
144.068802	445102.59375
144.081207	197759.59375
153.644104	113118.203125
155.004593	2363007.0
156.012405	23051540.0
156.028	1182488.0
156.034698	809549.0
157.076904	925184.375
171.023407	64572340.0
171.041504	2815234.0
171.048706	2106993.0
172.007401	854628.3125
173.518707	209546.0
183.022705	457943.0
197.003494	146953.703125
221.0392	977591.375
239.049698	21639070.0
239.093307	631651.625
248.0513	138121.703125
266.060608	36563328.0
266.094696	1148285.0
266.110413	971248.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118430
PEPMASS=266.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulfafurazole - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118430
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118430
SCANS=2458
55.0186	751071.875
55.021301	314836.40625
61.970402	1797874.0
62.379002	245350.0
63.9622	17855790.0
63.966499	2957992.0
66.034698	1504930.0
66.038902	516535.5
77.965401	2025023.0
78.973198	5538716.0
78.978897	722280.1875
79.957802	464614.5
79.981003	7666540.0
79.986801	951441.3125
82.0298	709589.875
84.045197	1478759.0
86.3041	256252.203125
91.042503	2321768.0
92.0504	6340009.0
92.057602	629738.1875
95.025398	317164.90625
107.037498	4579602.0
107.046501	480586.1875
107.061401	774567.8125
108.045403	6970724.0
109.040604	2199644.0
119.062798	287466.0
119.551201	279505.40625
133.040894	728930.1875
144.070007	594053.125
155.004593	3252044.0
156.012405	35239488.0
156.028107	1916010.0
156.035095	1210912.0
157.077103	890603.8125
171.023407	98062928.0
171.041595	4276682.0
171.048706	3205884.0
172.007294	1305060.0
173.521103	483441.8125
183.023895	714114.5
221.039307	1361112.0
239.019394	320499.6875
239.049698	32587410.0
266.060699	57919008.0
266.09491	1798180.0
266.110596	1615121.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118432
PEPMASS=266.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulfafurazole - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118432
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118432
SCANS=2459
51.765202	452707.0
55.018902	1129480.0
57.2677	559843.125
61.970501	2043006.0
63.9622	20639170.0
63.966499	3119578.0
63.968601	862340.8125
66.034698	1349983.0
77.965302	1982586.0
78.973198	6490176.0
79.957703	571892.0
79.981003	9227356.0
79.986801	1207416.0
82.030098	1004183.0
84.045303	1694809.0
84.050499	458148.59375
91.042603	2413019.0
92.0504	8658435.0
107.037498	6525644.0
107.061699	952396.375
108.045403	9332578.0
109.040604	1689005.0
133.041794	616754.125
144.070602	711508.6875
155.0047	4410500.0
156.012497	40874288.0
156.028	1978887.0
156.034805	1349075.0
157.077194	1395715.0
171.023499	118166400.0
171.041595	5252326.0
171.048904	4039684.0
172.007706	1510857.0
173.518494	1322809.0
177.615295	555648.0
183.023499	1221262.0
221.039001	1910810.0
239.049805	35023160.0
266.060791	52201040.0
266.109985	1347661.0
267.97821	537717.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118434
PEPMASS=266.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulfafurazole - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118434
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118434
SCANS=2460
55.019001	536541.375
60.409901	377830.6875
61.970299	1627097.0
63.9622	14281880.0
63.966499	2105315.0
63.968498	554940.125
64.389503	356780.1875
65.615196	317968.90625
66.034698	1100397.0
66.038399	433112.09375
67.461998	312406.90625
75.065598	372374.8125
77.965401	1573215.0
78.973198	4274128.0
79.957397	431914.1875
79.981003	5905436.0
79.986801	768526.125
82.0299	559893.875
84.045502	950056.6875
84.0504	424138.59375
91.042503	2125421.0
92.050301	5682279.0
107.037399	4192422.0
108.045303	6062055.0
109.040703	1235797.0
133.041794	560605.0
144.069595	548152.375
149.272003	346584.6875
155.004395	2150138.0
156.012405	27351070.0
156.027695	1441189.0
157.076996	1040946.0
157.090195	373043.3125
171.023407	81193024.0
171.041595	3454005.0
171.048904	2651099.0
172.008194	1028348.0
173.497803	1242597.0
183.023697	826211.8125
221.039001	1699532.0
239.049698	28028510.0
266.060699	41639728.0
266.109802	1155184.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118437
PEPMASS=266.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulfafurazole - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118437
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118437
SCANS=2461
52.216599	418094.8125
54.810101	353704.1875
55.788601	347469.0
61.970501	806812.3125
63.9622	7716897.0
63.966499	1318189.0
65.222397	368661.40625
66.035004	354160.8125
77.965302	1151504.0
78.973198	2171858.0
79.980904	3277785.0
82.030197	649940.625
84.045898	558781.8125
91.042702	1146878.0
92.050301	3205265.0
107.037598	2053340.0
108.045303	3002113.0
109.040901	892264.375
127.613403	423856.0
155.004303	1261041.0
156.012299	16558670.0
156.028	788884.6875
171.023407	44689940.0
171.041504	2120370.0
171.049103	1571374.0
172.008499	783044.8125
221.041107	527108.5
239.049698	14503970.0
266.060608	25304130.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118440
PEPMASS=266.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulfafurazole - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118440
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118440
SCANS=2462
77.965401	581112.6875
78.209503	155796.296875
78.974197	731923.3125
79.981903	199245.5
92.050499	519935.6875
95.025497	240763.5
107.037399	892380.3125
108.045303	602617.875
109.040604	4342070.0
111.056396	477364.8125
117.046501	227250.59375
124.934799	157516.0
133.040604	459668.0
155.004501	2540808.0
156.012299	41833752.0
156.028	2259228.0
156.034698	1320092.0
171.023407	151784896.0
171.041397	6889299.0
171.048706	4869682.0
183.023102	930135.375
197.002304	729722.625
197.039093	276693.0
202.101395	564.919983
221.042099	221545.40625
224.025406	232455.5
225.0336	169414.59375
239.049606	76732072.0
239.093002	2034606.0
248.049896	2067348.0
266.060699	10554880.0
267.061707	171262.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118442
PEPMASS=266.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulfafurazole - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118442
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118442
SCANS=2463
78.359497	447760.5
94.029404	509791.8125
94.521599	446066.1875
107.037697	794924.375
109.040703	2546361.0
112.198097	431448.6875
155.004196	1736994.0
156.012405	31111790.0
156.027802	1597487.0
165.0233	400131.59375
171.023407	104810896.0
171.041504	4404484.0
171.048706	3378664.0
183.023804	568962.875
197.0047	471854.8125
202.102402	518.210022
216.008698	460452.40625
239.049606	53248368.0
239.092804	1333683.0
248.052307	962297.625
266.060699	4025697.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118444
PEPMASS=266.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulfafurazole - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118444
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118444
SCANS=2464
89.020302	274770.3125
108.683403	261505.40625
109.040901	589782.875
115.273804	254464.203125
133.661194	244161.796875
146.181107	236911.09375
155.005707	324331.0
156.012405	6269511.0
171.023407	21339230.0
171.041397	913806.6875
173.5168	669121.5
202.101898	439.549988
230.344604	251835.5
239.049606	10955300.0
266.061493	734311.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118446
PEPMASS=266.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulfafurazole - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118446
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118446
SCANS=2465
77.965401	75743.023438
128.740494	67726.476562
156.012405	1055509.0
171.023407	3595117.0
171.040894	138138.09375
202.102402	436.829987
222.385498	64316.078125
239.049698	1789781.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118448
PEPMASS=266.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulfafurazole - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118448
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118448
SCANS=2466
52.0191	44220.859375
52.6828	14043.629883
55.018799	153990.59375
61.970501	338828.09375
63.821602	8392.009766
63.962299	3670641.0
64.952499	18430.869141
66.034798	324823.6875
68.050499	24805.0
70.029404	13486.799805
74.106796	7726.75
74.443497	8037.339844
75.384804	8141.060059
77.965401	456350.3125
78.851402	7580.640137
78.973297	1091218.0
79.029999	12503.660156
79.957298	88341.6875
79.981102	1733807.0
80.3834	6828.47998
82.029701	199462.796875
84.045303	296898.3125
85.029503	41419.78125
90.035202	12496.540039
91.042603	518210.3125
92.0504	1418302.0
93.054001	11043.580078
94.029602	34205.378906
95.024803	114674.101562
96.960297	10370.610352
105.045898	27439.240234
105.960297	34663.101562
106.030502	12263.709961
107.037598	1050979.0
107.061401	159211.296875
108.045502	1509482.0
109.040703	372283.6875
109.049004	13417.530273
110.0485	78876.601562
111.056	23407.300781
117.045799	40507.808594
119.061302	84518.007812
132.983597	9617.339844
133.040695	130418.796875
133.077301	9993.219727
139.010101	17250.429688
140.017395	58049.960938
141.045395	12795.5
143.061295	9189.530273
144.069199	109996.601562
146.999405	19077.070312
153.012695	29073.640625
153.997498	10266.389648
155.0047	559656.375
156.012497	5898080.0
157.015396	37073.75
157.077103	187891.5
170.4095	31847.990234
171.023193	16897430.0
171.639893	29879.949219
172.007095	226629.0
172.025803	144094.09375
172.051605	45075.5
173.071304	10850.290039
175.087402	31054.460938
183.023193	138983.40625
197.002594	49055.191406
197.038406	20334.910156
206.016205	10815.799805
221.038895	331696.3125
225.033707	19892.519531
238.035294	9468.519531
239.049301	6662283.0
240.052002	101156.296875
248.049896	38682.640625
264.86911	17253.109375
266.060394	9863039.0
267.06311	148962.5
267.260712	17920.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118450
PEPMASS=266.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulfafurazole - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118450
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118450
SCANS=2467
51.128201	8577.490234
52.019199	42186.070312
55.018799	132354.40625
59.013901	8650.879883
61.970501	300039.5
63.821602	8526.900391
63.962299	3692718.0
64.9524	43184.539062
65.998299	11095.669922
66.034798	345062.6875
68.050598	23386.099609
70.029503	10749.900391
77.965401	440729.90625
78.035004	9774.679688
78.780502	11408.200195
78.973297	1112896.0
79.030197	9924.259766
79.957298	93083.40625
79.981102	1696963.0
82.029701	220168.40625
84.045403	315382.5
85.029297	37921.679688
85.034103	8031.689941
90.034897	22176.169922
91.042603	505215.8125
92.0504	1397150.0
94.029503	29900.109375
94.074097	12544.80957
95.024902	107929.703125
105.045898	30466.0
105.960602	31975.599609
106.029999	11207.389648
107.037697	1020789.0
107.061501	148510.90625
108.045502	1599153.0
109.040703	400613.0
109.048897	14031.330078
110.048698	76328.882812
111.0569	27466.050781
117.045799	43514.390625
119.061302	77276.570312
131.004807	8811.160156
132.9841	9464.55957
133.040695	128484.0
134.778198	8674.070312
139.010101	14802.629883
140.017395	50899.671875
141.045807	15158.330078
143.0616	11185.969727
144.069305	108919.898438
146.999802	30510.259766
148.0065	8519.55957
153.012894	25610.029297
153.996704	14117.480469
155.004807	580994.875
155.477402	19279.160156
156.012497	6130421.0
156.5495	11036.950195
157.015198	44354.421875
157.077103	221103.703125
170.409698	40651.859375
171.023193	17460820.0
171.639801	37853.761719
172.007202	246126.40625
172.026001	150344.796875
172.051605	85949.742188
175.087601	25679.789062
183.023102	134656.5
197.002502	58198.078125
197.037704	11125.169922
201.289993	13598.099609
206.015106	19026.480469
206.039307	9396.740234
221.038696	338768.8125
225.0336	18039.490234
238.035995	17178.560547
239.049194	6838566.0
240.0522	87486.210938
248.048996	37864.25
251.036606	11321.040039
264.869812	20282.560547
266.060211	10244240.0
267.062897	141526.09375
267.260101	23401.560547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118452
PEPMASS=266.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulfafurazole - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118452
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118452
SCANS=2468
52.0191	43833.648438
55.018799	141738.796875
55.7234	7446.649902
59.013901	13292.709961
61.970501	300188.0
63.944698	33379.550781
63.962399	3480881.0
64.952599	57600.789062
65.552696	8427.860352
65.951897	7958.959961
65.998901	10028.05957
66.034897	313162.59375
68.050499	18627.099609
70.0299	11871.929688
77.9655	458964.8125
78.035004	12046.429688
78.973297	1092545.0
79.030296	14654.820312
79.957199	83747.8125
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82.029701	218957.40625
84.045403	307781.1875
85.029297	42128.429688
90.034798	12289.129883
91.042702	480131.3125
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93.071098	13300.849609
94.029602	40593.390625
94.074303	20797.890625
95.024902	97234.242188
96.9599	13680.669922
105.0457	27425.429688
105.9608	27821.130859
107.037697	973230.875
107.061401	169073.09375
108.045502	1496769.0
109.040703	365195.5
109.049103	10748.709961
110.048698	89413.023438
111.056396	23740.119141
117.045799	36941.460938
119.061401	67536.953125
128.061798	16211.5
133.040695	108583.5
134.061203	11771.110352
139.009598	18244.220703
140.017502	54162.410156
141.045807	12763.200195
143.061493	11981.25
144.069305	103140.601562
146.999496	31673.490234
151.777206	9058.610352
153.012497	31912.919922
153.996506	14874.740234
155.0047	543878.625
156.012497	5778257.0
157.015594	38880.390625
157.077194	197030.703125
164.004807	10668.959961
170.410995	24849.880859
171.0233	16172610.0
171.638596	25804.080078
172.007202	216031.703125
172.026001	130188.5
172.051605	116015.203125
175.087708	25444.699219
183.023407	129365.203125
197.002396	50843.511719
197.038803	12730.44043
206.0392	15739.269531
221.038895	309892.3125
221.181793	8410.769531
225.033798	14868.969727
239.049194	6282342.0
240.051895	94963.507812
248.049606	40560.679688
264.872589	11359.330078
266.060211	9700933.0
267.062592	153366.296875
267.257507	11768.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118454
PEPMASS=266.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulfafurazole - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118454
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118454
SCANS=2469
50.1366	8931.929688
50.559601	7980.950195
50.828899	8060.350098
52.019199	31122.089844
52.683102	10018.429688
55.018799	105906.101562
59.013901	15608.950195
61.970501	247082.09375
63.944599	64770.449219
63.962299	2926049.0
64.944	9039.94043
64.9524	111386.398438
65.951797	18877.400391
65.998398	10184.849609
66.034798	270174.1875
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68.050598	20690.429688
70.029701	13479.259766
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78.973297	876826.375
79.030296	12520.959961
79.957298	65951.148438
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107.037697	819141.8125
107.061401	128727.398438
108.045502	1267013.0
109.040802	328086.09375
109.0495	16359.040039
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127.058502	24968.080078
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140.017593	49806.109375
144.069199	111895.601562
147.000305	17284.619141
153.012604	19984.810547
155.0047	474866.3125
156.012497	5095105.0
156.549805	8825.429688
157.015594	32130.490234
157.077103	165292.796875
164.003799	10407.120117
170.410507	21071.240234
171.0233	14416980.0
171.640106	19945.089844
172.007202	218414.0
172.025894	126402.601562
172.051605	198891.203125
173.044907	13854.139648
175.087402	24450.929688
183.023193	112073.203125
197.001999	37048.308594
197.039993	16593.490234
206.016907	12834.969727
206.038605	29491.560547
210.033707	10720.969727
221.038895	313838.40625
225.033997	22280.800781
239.049194	5940163.0
240.051804	90324.273438
248.049805	25316.429688
264.872314	13559.419922
266.060211	9165745.0
267.063202	152549.40625
267.257812	11220.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118457
PEPMASS=266.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulfafurazole - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118457
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118457
SCANS=2470
52.0191	30000.5
52.6479	7028.779785
55.018799	76166.84375
56.358898	7433.450195
59.013802	14209.759766
59.494598	8451.389648
61.2146	7863.810059
61.970501	192568.40625
63.944599	116193.0
63.962399	2217429.0
64.944	14700.820312
64.9524	179415.796875
65.9403	13203.290039
65.951698	24710.330078
65.998497	9980.839844
66.034798	199804.703125
66.948196	19649.410156
68.050499	14007.459961
70.029701	9584.25
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82.029701	143341.296875
84.045403	188938.5
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95.025002	81129.28125
96.960197	17577.580078
105.045601	13473.040039
105.960503	27472.169922
106.030296	12142.259766
107.037697	623311.1875
107.061401	97793.90625
108.045502	933658.0
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117.045799	33427.308594
119.061401	58925.339844
127.058899	28822.529297
128.061996	44205.070312
129.054703	9019.400391
133.040695	66666.046875
140.017807	44599.640625
144.069107	70132.890625
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153.012695	14068.94043
155.004807	400211.5
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157.015594	28353.859375
157.077301	133867.5
160.052505	13559.419922
170.406693	18401.5
171.0233	11303740.0
171.643204	15137.919922
172.007202	148872.296875
172.025696	93161.039062
172.051605	392491.0
173.044403	34208.320312
173.501495	11950.05957
175.088196	10793.900391
183.023193	97075.023438
197.002304	33485.859375
197.039093	13052.660156
202.873901	9805.459961
206.039001	48480.191406
207.028595	10091.330078
211.056107	8682.099609
221.038895	223492.203125
239.049301	4722000.0
240.051407	65089.648438
248.048904	30540.460938
264.865692	14986.980469
266.060303	7382499.0
267.0625	105019.296875
267.265015	16932.869141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118459
PEPMASS=266.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulfafurazole - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118459
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118459
SCANS=2471
77.965698	70233.640625
78.973999	56391.921875
79.981499	18250.730469
91.042801	10177.389648
92.050499	93783.453125
94.029701	44275.289062
95.025101	27113.599609
105.447098	9022.259766
107.037697	154595.296875
107.061501	19730.289062
108.045502	100912.296875
109.040802	694449.625
110.049202	38734.320312
111.056396	60394.960938
117.045601	33360.191406
119.061096	12850.830078
133.041	68830.3125
140.017395	27651.380859
144.069107	39381.328125
147.0	15121.009766
148.360504	9455.139648
153.996796	24556.359375
155.004807	414620.1875
155.476593	20692.390625
156.012497	6606127.0
156.550293	12303.889648
159.092499	17678.400391
170.4086	53456.238281
171.023193	24328300.0
171.641006	55838.449219
172.006699	35280.390625
172.024506	19639.949219
173.482407	9760.019531
175.087494	14102.679688
183.023193	146985.59375
184.087799	39875.949219
196.044403	20541.560547
197.002701	128999.203125
197.038895	52082.03125
201.2892	16738.669922
202.873505	12601.990234
210.035004	25763.810547
221.039093	18602.25
224.025696	24630.310547
225.0336	41533.039062
233.026199	26941.960938
238.035599	30031.689453
239.049194	14362270.0
240.048401	19638.179688
240.071396	27878.539062
248.049698	337132.0
251.037399	29510.740234
264.868591	38497.601562
266.060303	17764010.0
267.06311	1186746.0
267.259796	39787.769531
276.447205	9316.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118461
PEPMASS=266.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulfafurazole - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118461
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118461
SCANS=2472
68.719597	7939.97998
77.9655	87122.078125
78.973999	60400.308594
79.981598	13346.129883
82.029701	14020.330078
91.043404	13708.580078
92.050598	93239.9375
94.029701	53023.71875
95.025002	19926.410156
96.032799	8395.25
107.037697	152998.59375
107.0616	29687.789062
108.045601	105780.601562
109.040802	700662.875
110.049004	40923.320312
111.056396	53892.550781
117.045898	40714.53125
119.061401	12962.759766
133.040894	70515.132812
133.076294	8817.040039
134.259598	8217.379883
140.017303	22734.919922
144.069595	36472.769531
146.999802	17407.029297
153.997101	28824.119141
155.004807	433415.0
156.012497	6801446.0
159.092896	24955.929688
161.071503	12676.900391
170.408997	31054.269531
171.0233	25030600.0
171.640701	24708.119141
172.007095	31956.169922
172.025696	24438.029297
174.011307	16034.509766
183.023102	141512.90625
184.087708	33446.039062
196.044296	33966.410156
197.002502	125087.0
197.039001	40161.699219
202.872604	9089.730469
210.033905	19881.130859
221.039597	26627.210938
224.026199	33164.941406
225.033905	36873.691406
233.026596	24520.449219
238.037003	13548.929688
239.049301	14386140.0
240.051697	26968.279297
247.581604	8646.099609
248.049698	322100.5
251.037292	32647.560547
264.867615	17053.599609
266.060211	17935750.0
267.06311	1219772.0
267.260498	11362.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118464
PEPMASS=266.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulfafurazole - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118464
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118464
SCANS=2473
77.9655	58694.601562
78.9739	59705.570312
82.0299	11275.179688
92.050598	78703.226562
94.029503	37022.480469
95.024902	19773.279297
107.037697	128570.898438
107.061501	25029.259766
108.045502	75992.046875
109.040802	577780.6875
110.049202	32908.121094
111.056297	55189.828125
117.0457	31283.880859
122.475403	9071.070312
126.056297	8664.120117
133.040894	66422.882812
140.017303	21127.039062
144.069305	38722.648438
153.996796	21260.099609
155.004807	383880.1875
155.019196	18285.160156
156.012497	5765201.0
157.077393	13005.950195
159.092697	18835.429688
170.409302	24132.089844
171.0233	20482820.0
171.640106	23502.210938
172.007095	35336.429688
183.023193	123561.703125
184.087906	27262.099609
196.043793	18025.529297
197.002808	107962.203125
197.038895	40490.761719
206.039398	15383.740234
210.032501	19647.640625
221.038193	19322.869141
224.026398	20894.460938
225.032898	24189.800781
233.024796	16926.25
238.038696	10503.360352
239.049301	11584390.0
240.046204	9678.910156
248.049698	264049.59375
251.036697	27153.220703
264.869293	14746.040039
266.060303	12388090.0
267.06311	1034456.0
267.259186	19263.810547
273.095795	10732.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118466
PEPMASS=266.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sulfafurazole - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(noc1NS(=O)(=O)c2ccc(cc2)N)C
INCHI=InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3
INCHIAUX=NHUHCSRWZMLRLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118466
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118466
SCANS=2474
69.898903	8788.009766
77.965698	20225.289062
78.973999	22354.289062
90.813499	8955.889648
92.050499	27599.339844
94.029999	17982.349609
95.025002	9998.099609
99.857101	7903.069824
107.037804	42091.058594
108.045601	29672.580078
109.040901	242394.203125
110.048897	15693.349609
111.056702	18947.660156
117.045898	15840.830078
133.041	27421.25
155.004898	125681.203125
156.012604	2290145.0
159.093399	9234.799805
161.071701	12506.589844
170.409607	13706.290039
171.023407	8258760.0
171.6409	15344.900391
172.008102	13612.620117
172.026703	27737.380859
183.023407	57075.25
187.031006	9466.990234
188.347	8975.900391
196.043793	11345.629883
197.003098	42973.449219
197.039093	9547.290039
201.071106	11598.049805
201.290695	27397.089844
202.871597	26840.449219
206.039001	60544.019531
225.035004	13574.610352
238.037506	11408.910156
239.049393	4373421.0
240.052307	29068.119141
248.049896	118234.296875
266.060486	423859.1875
266.151489	36465.230469
267.063293	194575.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118469
PEPMASS=282.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118469
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118469
SCANS=2475
63.923698	36022.179688
65.998802	47168.371094
66.009697	153555.796875
67.447701	38941.148438
82.040901	195848.09375
107.036201	612010.625
108.020203	871200.1875
126.0308	1809351.0
126.042198	103596.796875
133.015503	5214247.0
133.028	312083.40625
133.033203	162872.796875
150.042007	13076170.0
150.057098	652105.3125
150.063004	449587.5
151.026001	103268.0
164.058105	40862.878906
173.4953	136172.796875
181.414307	36729.070312
282.084808	1792647.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118472
PEPMASS=282.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118472
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118472
SCANS=2476
66.009697	111806.703125
82.040802	178820.0
88.426498	38650.589844
90.0103	46600.558594
107.036102	609575.125
108.020203	815620.625
108.029404	81493.71875
126.0308	1738683.0
126.042198	118925.5
133.015503	4984629.0
133.028	318674.59375
133.033295	166782.703125
150.042007	14058250.0
150.057098	731242.625
150.063004	480938.5
151.026398	84281.882812
164.058197	46904.878906
164.356201	35419.089844
182.601807	37396.828125
201.228195	33527.128906
222.094299	31021.939453
231.560699	32205.939453
257.566589	36301.601562
282.084686	1898308.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118474
PEPMASS=282.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118474
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118474
SCANS=2477
56.716999	38488.300781
61.285198	41835.539062
65.998497	41194.730469
66.009697	182988.203125
78.009903	53162.609375
82.040802	254187.203125
103.487801	38926.410156
107.036102	557866.375
108.020103	1025559.0
115.8535	45802.730469
126.030701	2078037.0
126.042198	142618.90625
133.015503	5736565.0
133.027893	363651.59375
133.033295	180390.09375
147.883804	37000.820312
150.042007	14917680.0
150.057007	768928.8125
150.063004	529071.875
151.026001	142883.796875
164.058594	44773.339844
181.940399	39217.609375
186.615204	36856.648438
229.135803	40044.359375
282.084686	2209475.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118477
PEPMASS=282.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118477
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118477
SCANS=2478
66.009499	128955.296875
66.0131	50315.398438
68.530602	48420.679688
78.010002	42135.910156
82.040901	157587.203125
96.5765	37733.808594
103.354202	41391.121094
107.036102	553636.875
108.020203	754855.625
116.951797	36580.769531
126.030701	1539293.0
126.042297	99712.5
133.015396	4949353.0
133.027802	313575.0
133.033203	173819.296875
133.814407	44332.171875
149.932693	52507.210938
150.042007	13082770.0
150.057007	709971.6875
150.063004	446454.3125
151.026505	111074.703125
152.310699	38206.550781
173.5215	78527.84375
282.084595	1972726.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118479
PEPMASS=282.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118479
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118479
SCANS=2479
52.948898	37232.550781
61.104698	39696.929688
66.009804	88112.0
69.995796	37937.609375
82.041199	78553.921875
107.036102	285001.59375
108.020203	506516.3125
118.046799	39597.539062
126.0308	1177255.0
133.015503	3026857.0
133.027893	207749.796875
150.042007	7488015.0
150.057007	417243.8125
150.063095	254085.296875
151.026703	56508.0
157.357193	47882.789062
158.148697	46017.480469
173.521103	96684.09375
174.984406	42895.089844
282.084595	1074805.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118481
PEPMASS=282.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118481
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118481
SCANS=2480
73.814697	22660.269531
107.037102	29300.460938
115.195503	23457.990234
126.030998	36202.179688
126.720398	29235.009766
127.397598	23639.890625
128.380707	24107.800781
133.015396	1094337.0
133.028	67014.507812
146.820801	26433.679688
150.042007	19321450.0
150.057007	1006012.0
150.063004	661647.375
173.495605	101007.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118483
PEPMASS=282.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118483
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118483
SCANS=2481
73.133698	34039.578125
82.413902	35725.71875
104.468697	41305.859375
107.036301	59809.480469
133.015503	1205931.0
150.042007	21634750.0
150.057007	1098629.0
150.062897	719540.8125
157.657501	40418.730469
169.893906	42959.578125
173.494598	157652.203125
177.354507	43081.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118485
PEPMASS=282.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118485
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118485
SCANS=2482
107.036499	49775.839844
126.030701	42609.910156
133.015503	1360541.0
150.042007	24628030.0
150.057007	1266416.0
150.063004	852998.8125
151.042099	29961.380859
153.472198	30667.109375
173.517899	254957.09375
257.831512	32877.761719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118487
PEPMASS=282.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118487
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118487
SCANS=2483
107.037003	53973.640625
109.138397	34508.511719
116.801102	40892.160156
125.797897	38562.921875
133.015503	1250227.0
150.042007	22400420.0
150.0569	1093074.0
150.062897	775416.875
173.495804	180540.703125
202.111298	63203.789062
207.037201	37403.929688
208.906601	42763.089844
277.754608	39220.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118489
PEPMASS=282.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118489
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118489
SCANS=2484
119.648903	37904.800781
122.050797	36580.339844
133.015396	407386.59375
136.166107	35285.449219
145.8004	37936.890625
150.042007	7606557.0
150.057007	414770.40625
150.063095	241475.203125
196.815002	42077.511719
202.102295	447.429993
202.5961	37654.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118491
PEPMASS=282.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118491
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118491
SCANS=2485
56.659	24595.929688
59.1581	26455.320312
65.847603	25081.009766
65.998596	49415.511719
66.009804	165586.703125
78.009697	85280.96875
82.040901	255644.0
90.009697	53405.261719
105.0205	29075.839844
106.005203	31893.730469
107.036301	816470.8125
108.020401	1586090.0
126.030899	1682680.0
132.031494	31368.25
133.015594	5883389.0
134.019196	36784.789062
150.042099	15904000.0
151.026199	62093.199219
151.044601	132239.09375
164.057907	34952.871094
201.288895	48538.230469
219.825394	26412.630859
254.062897	27102.220703
282.084412	3475113.0
283.086792	85551.007812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118493
PEPMASS=282.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118493
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118493
SCANS=2486
66.009697	137835.09375
77.019096	21463.509766
78.009598	77494.171875
82.041	183901.0
88.181602	24781.230469
90.009499	35285.910156
105.020599	58605.378906
107.0364	626940.875
107.977097	22253.859375
108.020401	1270143.0
126.030899	1396438.0
128.089294	25286.789062
133.015701	4800985.0
149.034393	33978.488281
149.538193	24322.300781
150.042099	13655580.0
151.025894	53467.769531
151.045502	107435.5
182.943298	22100.839844
201.289902	42082.800781
202.873001	33767.660156
230.203201	26022.349609
255.851395	23461.720703
269.260498	27795.150391
282.08429	3073811.0
283.08551	91258.59375
290.784393	24625.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118496
PEPMASS=282.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118496
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118496
SCANS=2487
65.998398	23511.640625
66.009804	145782.40625
68.967598	22903.410156
78.009903	47494.730469
82.041	149950.09375
90.009697	47598.550781
105.0205	22251.349609
107.0364	650706.625
108.020401	1245050.0
126.020203	42680.679688
126.030998	1309422.0
133.015701	4553913.0
134.018997	33031.269531
149.536499	34566.371094
150.042099	12609790.0
151.026093	50546.089844
151.045197	115448.703125
164.058105	22382.320312
201.068802	20825.980469
201.289505	39636.21875
202.872299	36300.738281
262.183014	23063.589844
270.6409	19887.789062
282.084412	2834655.0
283.087708	61805.921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118498
PEPMASS=282.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118498
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118498
SCANS=2488
65.998703	24305.789062
66.009697	143301.09375
78.009598	85918.453125
82.040901	174903.703125
90.009598	34914.019531
107.036301	640226.0
108.020401	1257414.0
126.030899	1500569.0
133.015701	4818483.0
134.019608	28697.509766
149.535904	23128.119141
150.042099	13013140.0
151.026199	65002.140625
151.044693	103853.796875
164.057999	23854.429688
189.307098	19220.910156
201.288696	24451.910156
202.873596	28711.449219
225.728897	17974.039062
233.355804	20313.529297
250.021606	18756.820312
282.08429	2936548.0
283.086487	66277.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118500
PEPMASS=282.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118500
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118500
SCANS=2489
65.998596	41030.660156
66.009804	163810.796875
78.009598	82647.320312
82.041	194285.40625
90.010002	40340.21875
95.542603	23532.269531
107.0364	696971.1875
108.020401	1386005.0
126.030998	1581246.0
133.015701	5248226.0
134.018906	46015.789062
150.042099	13793010.0
151.026199	52123.191406
151.044998	131426.0
173.5047	43945.460938
201.288498	36743.839844
202.555496	21035.490234
202.873398	35471.320312
219.847397	18922.289062
282.084412	3064390.0
283.086609	57809.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118503
PEPMASS=282.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118503
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118503
SCANS=2490
76.225098	15960.919922
85.3041	17208.470703
89.600403	18090.759766
90.513199	16367.639648
91.055603	15690.419922
107.036003	58580.960938
108.020599	33073.601562
121.059898	19895.560547
133.015594	1105421.0
149.536301	48610.171875
150.042099	20394930.0
150.550507	43088.410156
151.044998	174841.796875
174.817001	18237.179688
179.811996	20492.550781
180.0849	17560.689453
201.288498	62246.238281
202.872894	59690.859375
208.9095	17038.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118505
PEPMASS=282.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118505
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118505
SCANS=2491
76.605202	21925.580078
104.066101	23385.089844
107.036102	39569.039062
124.777802	23096.710938
133.015594	770140.875
149.536697	38214.480469
150.042099	16320900.0
150.550507	28540.960938
151.045105	97273.25
201.071701	31748.490234
201.289703	82036.101562
202.872696	104109.898438
212.162796	34365.230469
240.916199	25570.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118507
PEPMASS=282.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118507
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118507
SCANS=2492
107.0364	37975.019531
133.015594	697953.1875
150.042099	15762100.0
151.044693	121405.203125
165.655304	21134.140625
173.485001	35811.820312
201.070999	34453.539062
201.288406	24065.060547
202.873505	30318.099609
212.912003	22116.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118510
PEPMASS=282.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118510
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118510
SCANS=2493
87.204803	16834.220703
107.0364	44868.070312
108.020401	24509.099609
133.015594	801123.625
149.536499	23879.669922
150.042099	16317230.0
151.0448	110826.601562
191.260895	19060.369141
201.071899	38792.058594
201.287903	37625.441406
202.873093	39536.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118513
PEPMASS=282.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118513
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118513
SCANS=2494
133.015701	457735.59375
150.042206	9397068.0
151.045395	90839.09375
173.503098	26541.810547
199.553696	16817.179688
201.070099	21497.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118515
PEPMASS=295.957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydrochlorothiazide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2
INCHI=InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
INCHIAUX=JZUFKLXOESDKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118515
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118515
SCANS=2495
51.135399	9502.650391
58.7066	7266.879883
61.970501	34795.789062
63.9622	84957.53125
63.966499	18248.119141
68.042801	9238.540039
76.018997	80678.171875
76.024399	18376.990234
77.959602	178356.40625
77.965202	5354524.0
77.970901	691574.625
77.973602	200016.09375
78.034897	10433.669922
78.973099	298738.6875
78.978798	36899.539062
79.981003	94614.046875
87.011597	16354.780273
90.034698	125969.101562
90.041603	10632.790039
94.029602	115675.296875
104.037804	185319.0
104.046303	12086.209961
105.022102	9174.160156
105.045601	142184.59375
115.0299	37503.949219
116.037697	60429.800781
117.045601	82943.53125
119.025002	30989.929688
121.040497	584179.1875
121.051498	34698.210938
121.056503	25160.509766
123.995598	174697.40625
125.003502	44299.238281
126.011398	1761441.0
126.023003	113380.296875
126.027802	62018.710938
130.041702	10899.05957
131.048599	24830.560547
132.033707	17280.509766
132.057297	17417.029297
136.028702	11257.839844
140.998398	29248.630859
141.022003	28673.390625
146.036697	20223.730469
148.051102	23290.119141
151.007294	19333.630859
152.015396	10229.830078
153.022003	42356.820312
155.957108	9103.610352
168.000198	12903.580078
168.032196	12925.790039
169.007706	160360.09375
178.993103	19365.699219
179.999695	24211.630859
181.008301	12110.349609
188.050293	12631.44043
188.9655	24942.849609
189.973404	201397.296875
194.002899	46466.828125
195.011002	16205.929688
196.0186	41378.371094
202.968704	171512.59375
203.976501	194241.296875
204.984299	3693284.0
205.008102	133072.5
205.018494	109330.796875
206.059799	64208.378906
213.961304	10541.05957
214.968704	19177.310547
216.984497	58275.539062
219.972	25235.529297
231.9953	118804.296875
250.050003	46438.039062
268.946411	1688852.0
268.998108	43712.191406
295.957306	4371032.0
296.017487	106986.398438
296.960602	12637.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118517
PEPMASS=295.957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydrochlorothiazide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2
INCHI=InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
INCHIAUX=JZUFKLXOESDKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118517
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118517
SCANS=2496
61.9706	82556.273438
63.962601	138803.0
76.019402	135775.40625
76.339302	67267.109375
77.959602	358756.90625
77.965302	10101620.0
77.971001	1336415.0
77.973602	365262.6875
78.973099	607545.6875
79.9813	103224.601562
90.034897	209726.90625
94.029503	228745.5
94.036201	109401.898438
99.116898	79280.351562
104.037804	309559.8125
105.045898	203247.90625
116.038399	80340.546875
117.045799	189107.796875
119.034698	64861.441406
121.040604	1144539.0
123.995697	339066.1875
126.011497	3254953.0
126.022697	211356.09375
137.617096	67356.757812
144.073502	79180.539062
151.006805	78643.40625
153.023605	72882.976562
157.824493	70278.28125
169.007904	348136.0
173.519897	99811.132812
173.701294	70249.226562
189.973206	407498.90625
202.968796	334973.0
203.9767	446886.8125
204.984406	7744115.0
205.018402	239803.40625
216.985992	171838.09375
231.995605	360246.1875
268.946503	4240633.0
275.169891	71560.1875
279.057312	73081.742188
295.957397	10312090.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118518
PEPMASS=295.957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydrochlorothiazide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2
INCHI=InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
INCHIAUX=JZUFKLXOESDKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118518
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118518
SCANS=2497
63.962601	102921.898438
76.019302	89984.023438
77.965302	7026432.0
77.971001	915092.875
77.973801	229302.0
78.973099	413905.0
79.9814	130179.203125
80.730003	73849.828125
90.034897	145197.0
94.029503	202322.40625
104.037903	204646.796875
105.046402	158970.40625
115.030502	99290.859375
116.037804	74545.671875
117.045998	119284.296875
121.040604	884095.375
121.580597	77937.976562
123.996201	195498.5
126.011497	2070184.0
126.022797	109053.898438
134.512604	78430.382812
140.555893	71927.34375
169.007904	206664.59375
173.520599	263088.40625
189.973007	236776.59375
202.968002	219848.796875
203.976593	324501.59375
204.984497	5337998.0
231.996902	155345.796875
248.1492	77931.570312
268.946594	2546679.0
295.957489	6359259.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118521
PEPMASS=295.957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydrochlorothiazide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2
INCHI=InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
INCHIAUX=JZUFKLXOESDKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118521
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118521
SCANS=2498
52.711399	53782.03125
63.0257	57931.078125
70.987396	53694.429688
76.019203	60052.859375
77.278801	59083.089844
77.965302	3549393.0
77.971001	434977.59375
78.973396	120316.203125
79.981003	71355.28125
90.035103	77883.96875
104.038399	106471.898438
115.056801	55014.410156
116.399399	59759.730469
119.025002	56784.738281
121.040604	425368.1875
123.996101	149096.296875
125.866501	57102.421875
126.011497	1045444.0
126.022697	73605.398438
133.451202	55675.820312
169.008102	89781.296875
169.074707	53895.738281
189.973602	160519.09375
202.970596	72943.703125
203.9767	150705.203125
204.984497	2784532.0
231.997192	66361.203125
237.809006	56787.179688
268.946594	1252032.0
295.957397	2878899.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118524
PEPMASS=295.957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydrochlorothiazide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2
INCHI=InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
INCHIAUX=JZUFKLXOESDKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118524
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118524
SCANS=2499
77.965302	1414221.0
77.9711	178200.09375
78.973297	74781.796875
89.926003	27517.460938
94.030403	35091.308594
104.037903	39676.480469
105.045799	38797.769531
121.040604	127022.296875
123.996803	31110.710938
126.011497	427142.8125
169.008194	40093.75
173.497803	118562.296875
189.974503	53618.289062
202.970795	37909.460938
203.977203	104199.796875
204.984406	1084843.0
231.996307	45753.460938
267.068909	35671.660156
268.946594	485748.40625
295.957397	1190307.0
297.372314	27062.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118526
PEPMASS=295.957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydrochlorothiazide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2
INCHI=InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
INCHIAUX=JZUFKLXOESDKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118526
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118526
SCANS=2500
55.880798	83803.359375
58.3979	78822.390625
61.970699	179179.0
63.962299	297047.3125
75.413498	89355.507812
76.019302	380624.1875
77.9655	22915230.0
78.973297	1263357.0
79.981201	414973.90625
90.034798	426341.3125
94.0298	445882.8125
104.037903	762702.6875
105.045898	579437.375
115.030197	158108.5
116.038002	214121.703125
116.908096	79801.5625
117.045502	394968.90625
121.040802	1964192.0
123.996201	537010.625
125.003899	171788.796875
126.011703	6433640.0
131.049194	111350.601562
143.693802	88107.203125
153.023605	180357.59375
169.007797	737849.8125
188.337708	96700.921875
188.9655	157285.703125
189.973404	915054.6875
194.002197	149571.5
196.017593	147575.296875
201.071701	158065.40625
201.290695	229781.0
202.872498	237199.203125
202.968704	703140.0
203.9767	1129133.0
204.984406	18324050.0
205.986694	175190.09375
214.968796	132129.203125
216.983902	336824.3125
219.9729	108476.796875
231.995102	768671.6875
268.946289	13269750.0
269.94989	254328.796875
295.957214	28912010.0
296.959412	633060.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118528
PEPMASS=295.957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydrochlorothiazide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2
INCHI=InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
INCHIAUX=JZUFKLXOESDKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118528
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118528
SCANS=2501
56.6917	114358.296875
71.254204	103888.703125
77.9655	8831198.0
78.973297	493529.1875
79.981201	126588.296875
81.073097	119819.796875
104.038002	394314.3125
105.045898	197565.703125
115.029999	127685.703125
121.040802	990504.1875
123.9963	227021.5
126.011703	2698170.0
167.478394	105681.5
169.007294	289690.5
173.483398	345431.59375
189.973694	494001.90625
201.292099	169640.296875
202.870407	175199.5
202.969193	372195.90625
203.977295	271393.5
204.984497	7633805.0
205.987503	234748.703125
216.983994	150457.09375
231.996094	175263.796875
268.895813	169460.296875
268.946411	5531159.0
295.957214	13775310.0
296.959686	244384.296875
305.96701	109879.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118531
PEPMASS=295.957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydrochlorothiazide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2
INCHI=InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
INCHIAUX=JZUFKLXOESDKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118531
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118531
SCANS=2502
78.448898	93585.070312
84.063103	84367.648438
97.013496	100377.203125
126.607101	98943.09375
145.369904	90651.148438
151.007004	152495.09375
169.007797	194896.796875
173.503998	151465.5
196.016998	182362.796875
201.070908	139882.5
201.289902	220216.5
202.873795	179205.0
204.984406	9895989.0
214.968307	457497.8125
216.983994	394314.3125
221.880295	99558.84375
231.995193	2144379.0
268.946686	31579660.0
269.948303	481715.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118532
PEPMASS=316.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nateglinide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118532
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118532
SCANS=2503
55.018299	310492.8125
72.008904	1391664.0
78.438103	335642.3125
91.055099	14466220.0
91.062302	1487262.0
103.757202	305725.8125
147.045105	17758710.0
147.059402	944660.1875
164.071594	16348530.0
164.096497	470816.3125
166.124207	805301.0
168.139404	18013050.0
180.139496	3173633.0
194.155701	540053.625
272.204498	495131.8125
316.192108	54790620.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118535
PEPMASS=316.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nateglinide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118535
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118535
SCANS=2504
71.0588	19043.550781
72.008904	645817.5
72.013901	94431.4375
91.047897	257459.703125
91.055099	8160699.0
91.062302	857476.0
91.065498	285553.8125
92.964104	17483.410156
103.055099	125592.5
118.066101	163204.203125
146.061798	27939.130859
147.045105	8464429.0
147.059601	454241.3125
147.065506	291183.5
148.049301	31525.919922
148.113297	70918.0
150.128906	82128.5625
164.071594	8015455.0
164.089005	351617.09375
164.095993	242582.59375
165.0755	29439.410156
166.123795	263621.3125
167.144394	43731.089844
168.139404	8808075.0
168.157104	391820.8125
168.164505	268809.8125
169.123596	21678.689453
169.143097	21139.230469
180.139404	1441359.0
180.158798	73530.75
194.154999	145576.703125
225.137894	41361.21875
243.177002	41713.230469
255.175201	46283.429688
270.187012	188098.203125
272.202393	288955.90625
290.683807	17608.849609
316.192108	23772230.0
317.195007	178896.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118537
PEPMASS=316.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nateglinide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118537
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118537
SCANS=2505
51.405701	18551.810547
72.008904	706390.8125
72.013901	92555.15625
79.165398	20262.160156
91.055099	7834774.0
91.062302	806950.0
91.065498	275357.3125
103.055199	114318.203125
116.051102	26486.75
118.0662	158933.09375
147.045197	8206050.0
147.059692	440382.59375
147.065506	260519.0
148.048798	37073.519531
148.113495	68704.140625
150.128906	71936.09375
164.071701	7718920.0
164.089005	340221.6875
164.095993	222677.5
165.075607	29273.970703
166.123795	290245.40625
167.144302	35172.769531
168.139404	8505300.0
168.157104	384727.5
168.164505	259546.40625
169.124802	33163.191406
169.142395	32869.710938
180.139496	1498972.0
194.154907	160696.296875
225.138702	35406.980469
243.176895	34978.398438
255.1745	36991.039062
270.187286	177129.796875
272.202209	288857.1875
273.919098	22736.990234
316.1922	25477870.0
317.195496	244820.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118539
PEPMASS=316.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nateglinide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118539
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118539
SCANS=2506
55.315201	18810.539062
72.008904	531374.875
72.013901	74487.679688
72.527199	21261.759766
72.909897	17888.230469
83.070702	17492.980469
91.047997	205881.0
91.055099	6532102.0
91.062302	693729.875
91.065498	221933.09375
103.055199	95413.953125
114.384201	21371.640625
118.066101	112446.0
128.741699	19031.230469
131.350906	18323.130859
147.045197	6882164.0
147.059692	374775.1875
147.065598	240500.796875
148.113098	64992.710938
150.128998	70423.796875
164.071701	6757917.0
164.089005	315314.8125
164.095901	199791.703125
165.076096	24371.230469
166.123901	224655.5
167.144897	28275.199219
168.139404	7040050.0
168.157196	325706.59375
168.164505	209383.5
169.125595	25317.390625
169.143295	26510.529297
180.139496	1220486.0
194.155197	107013.398438
202.101196	242.880005
225.136307	36097.429688
243.177704	39056.109375
255.175293	40163.828125
270.186798	126535.0
272.202606	210957.203125
316.1922	20181440.0
317.195099	167261.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118541
PEPMASS=316.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nateglinide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118541
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118541
SCANS=2507
66.914597	15415.919922
72.008797	346747.1875
72.013901	48685.960938
91.055099	4794027.0
91.062302	470268.09375
91.065399	172827.90625
93.473503	15202.719727
103.055	59775.089844
118.066101	72539.539062
125.527603	15141.910156
142.941406	17078.769531
147.044998	5246767.0
147.059601	273776.3125
147.065399	168443.703125
148.113907	31541.0
150.128693	46302.679688
164.071594	4977291.0
164.088898	203442.203125
164.0961	161800.703125
165.075394	27903.839844
166.123596	178999.0
167.143906	27324.009766
168.139297	5414748.0
168.156998	227730.90625
168.164505	169592.796875
169.1436	17501.810547
180.139297	899458.625
194.154907	76380.140625
201.574402	15804.0
225.137695	29250.529297
255.175095	21441.25
270.186707	123277.601562
272.202515	196937.796875
316.191986	14093950.0
317.195007	118038.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118543
PEPMASS=316.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nateglinide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118543
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118543
SCANS=2508
87.273499	242920.09375
103.8731	205382.5
132.6465	241942.296875
147.045197	47794300.0
164.071701	66453168.0
168.139297	31197920.0
180.139404	20653510.0
272.1698	493710.3125
272.201813	7136308.0
298.182312	316533.59375
316.191498	11777170.0
317.194611	1745901.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118545
PEPMASS=316.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nateglinide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118545
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118545
SCANS=2509
91.0569	118425.5
103.057098	67430.617188
123.957497	19551.310547
147.047394	22483750.0
148.115402	28883.029297
150.130798	49234.960938
164.074295	26085600.0
166.1259	27525.150391
168.141998	13236410.0
173.497299	39922.390625
178.126404	16950.419922
180.142197	8900503.0
194.1577	26151.970703
202.082108	6925.359863
221.865906	24464.890625
225.141495	55441.941406
255.179901	110092.101562
270.191406	44024.730469
272.206512	2941642.0
298.18631	144101.5
300.15741	20833.169922
316.196686	37644840.0
317.200012	1765697.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118547
PEPMASS=316.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nateglinide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118547
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118547
SCANS=2510
83.535103	19502.970703
91.055298	81381.53125
103.055397	49477.929688
142.171906	18535.589844
144.8508	18383.589844
146.059006	20618.25
147.045105	13714080.0
150.128403	27061.109375
164.071594	18741590.0
166.123596	29394.560547
168.139297	9242927.0
180.139297	5665709.0
202.246094	19749.640625
225.137497	28640.710938
255.1754	76554.21875
270.187103	44979.058594
272.201813	1995149.0
298.180695	114897.796875
316.191406	23415270.0
317.194702	1378587.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118550
PEPMASS=316.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nateglinide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118550
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118550
SCANS=2511
83.847	299623.6875
91.419998	270632.90625
146.199997	354352.6875
147.045105	13327290.0
147.722107	273919.90625
164.071594	17963690.0
168.139404	7401449.0
180.139297	5698116.0
220.990402	288653.90625
244.826508	262253.8125
249.747894	244660.796875
272.202209	1595556.0
294.710999	270728.8125
316.191986	1568728.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118552
PEPMASS=316.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nateglinide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118552
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118552
SCANS=2512
91.055397	16749.720703
94.920601	8418.830078
96.583099	8441.389648
103.055603	17995.630859
114.134499	7290.930176
140.045395	7601.390137
147.045105	3033480.0
164.071594	4110942.0
168.139404	1871628.0
180.139297	1291020.0
191.661102	7995.160156
219.045807	7788.529785
255.175797	12917.290039
270.186707	11579.530273
272.201813	452468.5
298.181305	22862.689453
316.191711	1883289.0
317.195099	276817.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118554
PEPMASS=316.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nateglinide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118554
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118554
SCANS=2513
50.7868	335585.09375
72.009003	1774627.0
78.731697	350611.6875
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101.833099	376074.59375
144.9431	353951.1875
147.045105	21511430.0
152.381302	387526.90625
164.071793	19127510.0
166.124298	784288.5
168.139404	19781170.0
173.484802	509865.5
180.139404	3440367.0
207.626999	421702.09375
270.187012	554207.1875
272.202698	1202469.0
316.192291	106395800.0
317.195312	3302624.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118556
PEPMASS=316.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nateglinide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118556
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118556
SCANS=2514
52.657001	341614.59375
72.009003	2215627.0
91.055199	31330690.0
147.045105	22732220.0
164.071793	22128140.0
166.123993	930076.3125
168.139404	23908080.0
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194.154099	457758.09375
201.290802	406891.6875
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270.185608	493227.3125
272.201904	1628893.0
316.191711	119281104.0
317.194794	3356856.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118559
PEPMASS=316.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nateglinide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118559
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118559
SCANS=2515
66.691902	372220.3125
72.009003	1447972.0
91.055298	25325400.0
112.089104	337728.40625
136.037399	364635.90625
147.045197	21277640.0
164.071793	19757830.0
166.123795	525844.3125
168.139404	20497270.0
180.139099	4287951.0
194.2883	405052.0
222.900299	413697.3125
270.185608	931165.125
272.201508	1725743.0
279.71991	417283.40625
316.191711	130611000.0
317.195312	3511365.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118561
PEPMASS=316.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nateglinide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118561
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118561
SCANS=2516
50.175098	308911.6875
57.959301	337212.8125
64.925301	337465.40625
65.371201	281253.09375
72.009003	2048235.0
91.055199	31388140.0
92.058502	380438.1875
107.970001	323566.59375
118.066803	626778.375
132.075195	306501.90625
147.045105	21980400.0
164.071793	21616910.0
166.123596	644956.375
168.139404	22654150.0
180.139297	4909965.0
184.016403	331567.40625
194.154694	475421.5
201.290604	634473.3125
270.185394	459202.0
272.201904	1329366.0
316.191803	129366800.0
317.194885	5268090.0
317.747803	379756.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118562
PEPMASS=316.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nateglinide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118562
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118562
SCANS=2517
58.8899	341166.09375
72.008904	1511928.0
91.055199	24648780.0
92.0588	384339.1875
100.883003	399397.3125
116.546501	370692.8125
118.066803	405479.6875
147.045197	20026230.0
164.071793	18107100.0
166.123093	614161.3125
168.139404	19061160.0
169.143097	336254.90625
180.139496	3753722.0
201.289993	560049.0
202.871902	815855.375
272.202209	1004030.0
316.191803	118784896.0
317.194702	3608233.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118565
PEPMASS=316.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nateglinide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118565
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118565
SCANS=2518
91.055397	175045.203125
103.055298	67849.570312
118.065804	18200.970703
121.385101	13847.910156
146.062103	28295.699219
146.552704	17791.279297
147.045105	29666740.0
147.538895	26570.789062
148.048294	156660.90625
150.128098	39451.460938
160.337296	15234.679688
163.492203	22735.619141
164.071594	23584260.0
164.654999	16872.410156
165.074997	238948.296875
166.123306	45925.019531
167.015793	15330.700195
168.139206	14781530.0
169.142899	84282.898438
178.124695	24059.789062
180.139297	10439200.0
181.1427	112487.898438
194.154694	29268.230469
225.1371	65160.359375
255.175705	99869.90625
270.18631	47673.921875
272.201904	3408941.0
273.205994	46275.648438
298.180908	211970.0
314.643188	23037.789062
316.191589	29079450.0
317.194794	3510649.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118568
PEPMASS=316.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nateglinide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118568
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118568
SCANS=2519
91.055199	771954.8125
100.144798	329812.3125
147.045197	61695488.0
148.048004	485717.09375
164.071793	84079392.0
165.075607	729613.875
168.139496	39094992.0
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180.139404	29159580.0
201.071106	543571.875
201.291306	1099233.0
202.871796	807853.1875
272.201813	9839405.0
298.182404	807824.0
316.191711	9145180.0
317.194794	4961268.0
322.116608	416321.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118570
PEPMASS=316.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nateglinide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118570
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118570
SCANS=2520
91.055199	783745.875
92.002899	359165.59375
107.845001	355187.59375
147.045197	57775408.0
148.048401	595849.3125
164.071899	82938624.0
165.075806	926812.125
168.139496	36517680.0
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180.139404	28898170.0
201.291	1142327.0
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272.201813	9890799.0
298.18161	841779.375
316.191711	10025900.0
317.194794	4217989.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118572
PEPMASS=316.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nateglinide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118572
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118572
SCANS=2521
91.055496	460740.0
147.045197	44573320.0
148.047897	415387.8125
164.071793	61874288.0
165.075699	602924.375
168.139404	27261280.0
173.504105	402617.5
180.139404	18762880.0
201.070908	550134.875
201.290298	1387804.0
202.872803	1244918.0
272.201813	6547884.0
316.191711	5618317.0
317.195709	1128445.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118574
PEPMASS=316.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nateglinide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
INCHIAUX=OELFLUMRDSZNSF-BRWVUGGUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118574
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118574
SCANS=2522
85.115997	268428.5
91.055298	606310.375
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147.045197	33756840.0
148.048004	279175.1875
164.071793	50330140.0
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174.467697	240234.296875
180.139404	15843590.0
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201.290405	659882.8125
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251.286697	273269.6875
272.201813	5582916.0
286.339203	276483.6875
316.191711	4258033.0
317.194885	1569578.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118577
PEPMASS=336.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Famotidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118577
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118577
SCANS=2523
57.975498	1425627.0
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58.2649	54947.589844
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66.009804	125723.203125
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100.1717	56286.878906
103.033302	866910.625
103.041702	90319.367188
110.526604	63831.589844
111.002098	3174261.0
111.011497	255315.296875
113.018097	226056.5
138.013199	79258.070312
140.084702	51471.699219
144.990097	182194.0
148.018494	10119340.0
148.033203	547862.0
148.0392	324843.6875
155.039398	143823.203125
169.984894	197320.796875
179.991302	68510.328125
187.011795	4998744.0
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240.038696	487573.6875
257.064514	280600.40625
260.842896	66971.546875
285.528015	53575.558594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118579
PEPMASS=336.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Famotidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118579
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118579
SCANS=2524
50.125301	71194.90625
51.622501	99862.179688
55.1306	73237.507812
56.977901	82579.632812
57.045799	90349.140625
57.975498	1920899.0
57.979099	358125.09375
58.995899	344814.1875
66.009903	99987.578125
77.9599	243578.203125
77.965302	6908440.0
77.971001	925246.625
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83.036003	779189.3125
83.042297	162513.296875
83.991302	106685.0
86.006699	328541.3125
94.991798	20873920.0
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95.0028	783744.375
103.033401	1137579.0
111.002098	3781183.0
111.011497	292430.8125
113.017899	212282.796875
138.013901	153835.796875
144.9897	327652.09375
148.018494	10824480.0
148.033203	585358.5
148.0392	329029.6875
169.985107	280200.5
173.494507	97028.632812
182.006195	84415.0625
187.011703	5712001.0
187.031601	262505.40625
240.037994	604831.875
257.065094	277332.6875
282.646301	84649.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118581
PEPMASS=336.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Famotidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118581
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118581
SCANS=2525
57.720798	80970.320312
57.975498	1604575.0
57.979198	282218.40625
58.995899	318902.90625
62.389	74906.046875
63.9627	81574.3125
66.009903	121856.703125
71.8274	69983.148438
77.965302	6322187.0
77.971001	788815.375
77.973602	251550.59375
78.973198	441908.8125
83.036102	635141.375
86.006798	298407.90625
94.991898	19876090.0
94.999496	1946293.0
95.002899	723681.1875
99.297302	82382.742188
103.033302	1163079.0
103.041901	139067.796875
111.002197	3314250.0
111.011497	275650.0
113.017899	201533.0
144.990494	233908.90625
148.0186	9948095.0
148.033203	507781.0
148.039307	341536.0
155.039902	232492.59375
155.8927	76091.671875
165.244797	92813.546875
169.986298	152886.09375
173.494705	110071.398438
182.006302	98651.6875
186.004501	95984.492188
187.011902	4733813.0
187.031998	189021.296875
237.448303	85931.703125
240.0383	581464.3125
240.408493	67477.132812
257.064514	303397.59375
264.731506	72583.226562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118583
PEPMASS=336.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Famotidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118583
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118583
SCANS=2526
53.804199	68584.171875
57.975498	1016892.0
57.978901	186172.5
58.9963	108180.898438
63.962601	79908.78125
77.965302	3840173.0
77.971001	536473.3125
78.973099	243690.796875
83.036201	355837.09375
86.007202	153906.40625
94.991798	11956870.0
94.999397	1138728.0
95.002899	491387.0
103.033302	660888.875
111.002098	2079047.0
111.011497	166721.5
113.018501	115884.5
144.990204	177501.703125
148.0186	6341245.0
148.033005	312067.59375
168.327499	93755.140625
173.521194	151777.796875
187.011795	3632830.0
187.031799	129413.796875
203.310394	79168.34375
212.404907	79865.257812
240.038101	353528.3125
257.067413	161039.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118585
PEPMASS=336.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Famotidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118585
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118585
SCANS=2527
54.570599	46867.421875
57.975498	301296.8125
57.979	105285.898438
58.996201	50606.601562
70.107597	46732.589844
77.181	44540.109375
77.965302	1089265.0
77.970802	135447.0
78.973602	81372.289062
83.0364	99116.75
86.007401	79642.671875
94.991798	3466150.0
94.999397	344930.40625
95.002701	127644.898438
95.066299	46366.160156
103.033501	138501.40625
103.805801	50405.960938
111.002098	678713.375
148.018494	1784938.0
148.0327	89546.28125
169.985306	59721.78125
173.518799	107977.601562
187.011795	885414.8125
221.144302	66080.96875
240.039795	75120.34375
257.065796	74866.4375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118588
PEPMASS=336.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Famotidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118588
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118588
SCANS=2528
94.991798	2322823.0
94.999397	259043.203125
96.276398	25565.730469
96.537102	24966.029297
115.227997	30358.160156
117.433899	30558.179688
148.018494	19209150.0
148.033096	1207367.0
148.039307	666340.8125
149.021194	48339.738281
169.987198	38086.800781
173.518097	194080.59375
183.847595	54883.378906
185.786301	36931.660156
187.011703	5221677.0
187.032303	248956.5
187.041306	176422.5
202.102203	488.5
217.1241	53357.308594
240.038406	8256986.0
240.067596	315971.40625
240.081207	256445.5
241.039398	56879.039062
254.9543	42055.058594
294.019409	85178.859375
314.601807	42743.328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118590
PEPMASS=336.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Famotidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118590
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118590
SCANS=2529
94.991798	1921405.0
94.999298	202028.0
99.342598	46774.929688
114.986702	51868.5
148.018494	15469010.0
148.033005	925651.875
148.0392	550574.5
173.498001	342063.6875
187.011703	3804051.0
187.031906	151510.296875
202.102203	468.640015
240.038406	6888341.0
240.080597	240477.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118593
PEPMASS=336.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Famotidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118593
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118593
SCANS=2530
94.991798	166361.203125
94.997704	47221.058594
96.776398	29512.910156
98.589302	28969.220703
148.018494	1450062.0
148.032593	98980.953125
187.011703	328216.8125
202.102203	568.130005
237.718201	50774.21875
240.038406	639927.875
250.771103	63633.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118595
PEPMASS=336.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Famotidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118595
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118595
SCANS=2531
57.0457	47684.230469
57.975601	2085146.0
58.995998	321362.3125
61.970501	9910.839844
63.962399	72562.203125
66.009697	155456.40625
69.045799	18778.470703
77.776398	13053.379883
77.965401	7298389.0
78.1548	13696.410156
78.965202	15033.509766
78.973297	373294.90625
83.036201	916471.0
83.991203	52834.660156
86.006897	385962.1875
89.953499	9378.820312
94.7379	43382.800781
94.991798	21997300.0
95.246696	44162.289062
95.253502	8951.44043
95.990097	54278.019531
99.002098	23865.150391
101.017998	18425.929688
102.968201	19423.589844
103.033401	1225245.0
111.002197	3824482.0
112.005402	31784.5
113.017899	204648.09375
113.665398	9310.480469
119.036102	10149.80957
119.987198	41104.78125
136.018906	19450.419922
136.231293	9021.549805
137.005493	34299.25
138.013107	124055.398438
141.024307	36809.949219
143.982407	31573.289062
144.989899	269579.40625
147.524002	14701.450195
148.018494	8653012.0
148.515305	14785.040039
149.021194	60903.261719
153.024307	38814.839844
155.039703	137431.90625
168.977493	35315.640625
169.985199	174575.59375
173.0784	10471.030273
179.990295	56655.898438
182.006393	118177.796875
186.003906	73809.632812
186.310699	12448.419922
187.011597	4601689.0
188.013504	87369.71875
197.251999	8930.349609
202.871094	8875.919922
215.042999	145827.703125
240.038101	533818.8125
241.040802	11257.349609
257.064697	280748.6875
258.065399	9072.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118598
PEPMASS=336.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Famotidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118598
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118598
SCANS=2532
54.362301	8034.049805
57.045601	40769.71875
57.975498	1970326.0
58.992699	14953.240234
58.995899	303694.5
61.970402	11217.910156
63.962399	81280.109375
66.009598	122164.296875
69.0457	23610.019531
77.965302	7139888.0
78.9683	18165.460938
78.973198	342566.6875
83.036102	876586.125
83.991096	49779.070312
86.006798	368327.90625
94.736801	15023.150391
94.991798	21286670.0
95.247803	12228.230469
95.989899	51608.589844
99.002197	18851.279297
101.0177	15129.099609
102.967796	14693.849609
103.033401	1209118.0
111.002197	3784179.0
112.005402	30929.130859
113.017799	203077.296875
119.987396	26435.179688
126.013496	11345.860352
136.018799	17484.300781
137.005295	41365.679688
138.013	133041.90625
141.024094	40116.488281
143.982193	27538.480469
144.989807	301951.59375
147.521301	13465.669922
148.018494	9648463.0
149.020493	69195.65625
153.024094	42460.808594
155.039703	147039.5
168.977707	36831.960938
169.735001	9350.120117
169.985001	217387.203125
173.487305	11599.950195
179.990707	61518.378906
182.006195	113684.0
186.003906	78796.953125
187.011597	5253466.0
188.013306	86450.90625
215.042999	138967.59375
240.038101	636288.375
241.0392	19055.400391
257.064911	372781.59375
258.068512	11133.370117
289.147614	10621.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118600
PEPMASS=336.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Famotidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118600
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118600
SCANS=2533
53.162701	101423.703125
57.975601	3944959.0
58.995899	517812.59375
65.088997	116168.398438
66.009903	224166.40625
74.630402	102342.5
77.9655	14470300.0
78.973297	726223.375
83.036301	1856037.0
86.007004	695159.875
94.991898	45887760.0
103.033501	2431319.0
111.002296	7484565.0
113.0177	476705.8125
114.137001	117762.5
138.013199	284878.6875
141.023697	130546.898438
144.989899	661312.5
148.0186	21724790.0
155.039993	241326.703125
169.984894	577050.125
179.990005	164447.90625
182.006393	295885.8125
186.003799	161324.296875
187.011597	11598890.0
188.012894	137919.0
201.069397	175478.796875
202.871902	138201.59375
215.043396	292521.6875
240.0383	1426539.0
257.064789	982938.8125
336.036285	171737.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118602
PEPMASS=336.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Famotidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118602
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118602
SCANS=2534
55.695301	125457.0
57.975498	3705402.0
58.995899	579478.1875
69.3106	121217.398438
77.965302	14166900.0
78.973198	763280.3125
83.036102	1685982.0
86.006798	632708.625
94.991798	44371352.0
95.989601	135333.796875
103.033401	2626047.0
110.085701	98842.023438
111.002197	7807825.0
113.017998	523544.90625
138.012894	206999.796875
144.989807	653273.3125
148.018494	20591940.0
153.023193	119454.601562
155.039398	419794.5
169.984695	471299.0
179.990601	202534.703125
182.0065	308521.1875
186.004395	181107.796875
187.011597	11041220.0
188.014496	127345.203125
201.071503	196851.09375
202.872894	145324.203125
215.042999	419604.1875
223.824295	142313.296875
240.038605	1385531.0
257.065002	806564.6875
336.035095	210707.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118604
PEPMASS=336.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Famotidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118604
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118604
SCANS=2535
57.975498	3188188.0
58.995899	417885.5
63.962299	144442.5
66.009598	275264.5
77.965302	13632820.0
78.973099	646559.8125
83.036102	1361766.0
86.006798	576799.5
94.991798	42608512.0
103.033401	2230202.0
111.002197	6952376.0
113.018097	582452.5
136.076996	127148.101562
138.012802	213192.90625
144.990005	423902.3125
148.018494	20979720.0
155.039505	350017.1875
168.978394	123041.703125
169.985199	315645.0
179.989899	212375.796875
182.006607	280431.3125
187.011703	10979000.0
188.013901	270264.59375
201.071198	164585.09375
201.289703	211570.796875
202.871506	202072.0
215.043106	384782.0
240.0383	1559097.0
257.065002	704949.3125
339.652588	120196.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118606
PEPMASS=336.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Famotidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118606
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118606
SCANS=2536
92.891403	5133.689941
94.991798	707440.0
95.002197	19370.359375
99.6399	5467.160156
104.095001	4532.040039
111.002701	17545.880859
119.987	26796.970703
144.9897	8443.919922
147.523804	43583.488281
148.018494	21346020.0
148.515503	44459.308594
149.020798	121422.0
159.506699	8348.19043
169.985107	24812.050781
186.307999	9492.969727
187.011597	3731436.0
187.717697	10436.950195
188.013306	16534.679688
198.343399	10030.05957
199.446594	13790.509766
201.018295	7688.830078
201.289505	18262.830078
239.017899	25992.939453
240.0383	10803010.0
241.040207	191773.59375
241.066498	19010.060547
294.016388	95455.726562
319.010406	22825.740234
337.040009	238657.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118608
PEPMASS=336.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Famotidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118608
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118608
SCANS=2537
94.991798	1162717.0
102.290199	64276.941406
111.286201	66130.3125
111.3769	67571.726562
116.367699	69120.679688
121.349197	74788.046875
147.523102	109614.5
148.018494	37047608.0
149.022797	183836.59375
187.011795	3602245.0
198.4655	117876.898438
201.071899	159831.796875
201.2892	338298.59375
202.873398	258494.796875
240.038498	19234710.0
241.039703	572103.625
294.014893	159022.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118610
PEPMASS=336.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Famotidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118610
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118610
SCANS=2538
90.7174	55412.949219
94.991798	1126439.0
148.018494	36484848.0
149.020294	176419.296875
149.515305	112206.398438
155.662704	109293.5
183.693405	103080.796875
187.011703	3406018.0
201.288101	359813.09375
202.874405	335695.3125
240.038406	17802700.0
241.039703	446897.90625
241.065796	121640.203125
262.635712	121323.0
279.697906	155074.40625
294.014191	177613.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118613
PEPMASS=336.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Famotidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118613
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118613
SCANS=2539
94.754898	60911.269531
94.991798	1277178.0
116.059601	71168.34375
120.079498	79473.460938
147.523804	93881.476562
148.018494	36773992.0
149.020905	304312.40625
152.273804	108415.203125
187.011703	3249211.0
198.915604	118239.296875
201.070404	136923.90625
201.289597	287913.40625
202.873596	284692.40625
240.038406	18629180.0
241.039795	495516.8125
244.230606	105378.101562
265.891602	102984.203125
294.014191	143425.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118615
PEPMASS=336.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Famotidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc(s1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118615
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118615
SCANS=2540
88.465797	47985.179688
88.566902	51662.121094
90.039398	50954.101562
94.986603	89411.203125
94.991997	945554.8125
109.738297	76006.382812
113.7509	83851.328125
121.413803	72154.328125
148.0186	29672560.0
149.021896	89574.929688
162.840302	101136.898438
186.992203	140577.796875
187.011597	2958675.0
201.069504	131305.203125
201.290695	198729.203125
202.871796	144712.796875
240.0383	14243890.0
241.040604	331156.0
294.014709	193670.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118617
PEPMASS=340.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=SULPIRIDE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118617
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118617
SCANS=2541
61.970402	460420.0
61.974499	77304.257812
63.9622	119844.601562
63.966499	16462.960938
77.965302	67681.0
78.973297	74060.179688
79.975197	104741.203125
79.980904	3094949.0
79.986801	384677.3125
79.989601	117560.898438
92.0261	8651.950195
92.0504	275726.6875
92.057602	23875.470703
93.034302	24664.439453
104.088303	8719.080078
107.050598	10075.610352
109.8283	7557.100098
120.045403	70051.359375
122.060898	72908.25
139.993698	262168.3125
156.012299	6300718.0
156.028107	325391.6875
156.034607	207524.796875
157.015594	30897.849609
158.029007	16648.609375
163.052307	13598.089844
184.007599	29606.029297
186.022995	570396.1875
261.14859	117630.296875
265.203491	7782.649902
340.133911	1415138.0
340.20639	37012.96875
341.140106	12159.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118619
PEPMASS=340.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=SULPIRIDE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118619
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118619
SCANS=2542
52.001801	7694.109863
52.880901	7772.049805
58.8619	8120.450195
61.970402	473277.40625
61.974499	82092.046875
61.976398	17069.140625
62.386101	10790.299805
63.9622	136502.90625
64.108597	7567.759766
70.115799	7124.549805
77.965302	75359.289062
78.973396	86891.070312
79.975098	99084.929688
79.981003	3057975.0
79.9869	377090.6875
79.989601	124009.703125
92.0271	12651.110352
92.0504	261038.203125
92.057503	30200.740234
93.034897	18637.310547
96.140099	8327.660156
107.050903	14131.389648
120.045403	61632.671875
122.060898	70106.78125
139.153198	8214.820312
139.993698	281320.40625
140.006897	11796.950195
156.012405	6308566.0
156.028	328862.1875
156.034698	214933.40625
157.015305	28420.330078
158.0289	17658.660156
163.052505	17292.109375
172.008301	10008.5
184.007095	23435.869141
186.022995	505523.1875
261.148285	115786.898438
262.010895	7969.75
340.134094	1289873.0
340.206512	32760.130859
341.136505	25144.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118621
PEPMASS=340.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=SULPIRIDE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118621
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118621
SCANS=2543
59.091702	8441.280273
61.970402	366860.3125
61.974499	59639.570312
63.962299	100714.703125
77.363998	7413.339844
77.965302	51228.640625
78.973503	70166.460938
79.975197	84230.71875
79.981003	2540178.0
79.9869	306779.6875
79.989601	90456.570312
92.0504	216500.203125
92.057602	21436.830078
93.034798	14207.820312
105.706398	9663.959961
107.050301	13840.429688
120.045403	52487.03125
122.060997	54588.46875
139.993698	212981.703125
156.012405	5264647.0
156.028107	268194.3125
156.034607	164099.5
157.016403	21508.25
158.028107	18246.210938
163.052094	14021.009766
184.008102	20842.019531
186.022995	491548.3125
261.14859	119754.101562
340.134003	1145844.0
341.140411	14252.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118623
PEPMASS=340.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=SULPIRIDE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118623
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118623
SCANS=2544
61.970402	237831.0
61.9744	41731.988281
63.9622	71546.109375
66.245102	7524.77002
66.701401	8946.44043
67.465599	7596.370117
77.026299	8661.80957
77.965401	38051.609375
78.973297	52362.421875
79.975098	57886.261719
79.980904	1744659.0
79.9869	213802.203125
79.989601	68364.390625
81.105103	8020.459961
85.990196	8169.459961
92.0504	142347.5
93.034897	9979.900391
106.890999	7391.27002
113.927803	8615.0
120.045403	41132.390625
122.060799	37565.460938
139.993607	154360.203125
156.012299	3708738.0
156.028	196518.09375
156.034698	123775.398438
157.015305	14775.200195
158.029007	11935.230469
163.0522	19287.300781
184.007004	12371.69043
186.022995	323218.5
205.230301	7813.140137
259.077606	8572.570312
261.148712	80320.882812
340.133911	746188.875
341.137909	10285.280273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118625
PEPMASS=340.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=SULPIRIDE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118625
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118625
SCANS=2545
58.706699	8335.0
61.970402	63411.378906
63.674599	7967.950195
63.962601	13621.269531
65.239098	8530.820312
77.965302	23518.169922
78.973297	11299.910156
79.961403	17096.519531
79.980904	443438.09375
79.9869	54790.460938
92.050201	34735.511719
94.991699	43937.039062
96.987602	53180.378906
109.984802	7862.080078
112.998398	16348.179688
122.062202	9103.769531
139.993698	43471.191406
140.0056	14784.049805
148.019394	16448.830078
150.014496	30721.289062
150.111404	8081.850098
156.012405	992076.3125
156.028107	53268.070312
173.520905	9953.480469
186.023193	85768.773438
189.008896	14265.389648
243.203796	9891.349609
261.1492	25796.189453
340.133789	214026.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118627
PEPMASS=340.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=SULPIRIDE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118627
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118627
SCANS=2546
53.127701	111654.601562
61.970402	2317074.0
63.962399	609812.375
77.841301	119989.703125
77.965302	763805.1875
78.973297	584907.375
79.981003	26700890.0
90.111397	119542.601562
92.0504	1996042.0
93.754402	124924.601562
100.532097	126108.5
120.045403	508789.5
122.060997	496251.6875
139.993607	2031952.0
156.012497	48828360.0
157.015305	764064.1875
158.028793	182487.203125
163.051498	155328.0
184.006897	304037.6875
186.022903	4618341.0
201.289597	291393.8125
202.872192	270068.40625
222.1884	131157.40625
261.148499	1341288.0
340.133789	20857830.0
341.136505	979271.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118629
PEPMASS=340.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=SULPIRIDE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118629
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118629
SCANS=2547
51.0658	144807.90625
61.970501	2706639.0
63.962299	706635.3125
65.2444	150172.59375
74.501602	141469.09375
74.8592	135927.59375
77.965599	618578.625
78.973396	540964.125
79.981102	26853470.0
91.860901	132918.90625
92.050499	2308090.0
93.241302	152782.59375
120.045303	393905.1875
122.061302	504381.40625
139.993698	2170766.0
156.012604	47657980.0
157.015503	712149.875
173.483398	347850.09375
186.022995	4216370.0
201.288803	364906.5
202.873093	339198.3125
261.148102	1477140.0
340.133789	19246930.0
341.136597	985453.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118631
PEPMASS=340.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=SULPIRIDE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118631
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118631
SCANS=2548
61.970501	2171498.0
63.962399	768397.3125
77.9655	414547.1875
78.973396	690548.625
79.981102	25527730.0
92.050499	1973798.0
120.045601	387426.40625
122.061302	689003.3125
139.993698	1509845.0
156.012604	51021540.0
157.0159	645589.3125
158.028305	162168.296875
163.0522	138929.59375
173.482498	262027.0
184.006699	247232.703125
186.022903	5269958.0
187.025406	191044.40625
201.288406	320163.5
202.873306	290012.09375
238.419998	142565.59375
261.148193	1834949.0
340.133698	22302330.0
341.1362	1139122.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118634
PEPMASS=340.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=SULPIRIDE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118634
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118634
SCANS=2549
58.2565	119693.101562
61.9673	235278.09375
61.970501	2868390.0
63.216499	141167.796875
63.962299	788765.125
77.9655	483798.3125
78.973602	579755.625
79.981102	28207710.0
88.549599	143911.703125
92.050499	2400451.0
93.034897	282272.90625
117.056198	131809.09375
120.045303	621555.375
122.061203	626935.5
139.993698	1954542.0
146.648895	153998.5
156.012604	49176848.0
157.015793	986558.375
186.005096	231019.09375
186.022903	4262193.0
201.289307	189276.703125
202.872192	146321.796875
261.148285	1555211.0
327.719086	149575.59375
340.133698	19589790.0
341.13681	832494.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118636
PEPMASS=340.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=SULPIRIDE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118636
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118636
SCANS=2550
55.866001	158488.40625
61.970501	2404680.0
63.962299	667613.3125
65.585503	140415.90625
74.063499	159397.796875
77.965302	507333.09375
78.973503	488493.90625
79.721001	130205.601562
79.981102	25396330.0
83.394997	121229.101562
83.799004	140807.40625
92.050499	2121388.0
120.045502	357686.0
122.060699	486980.1875
139.993607	1597948.0
148.332001	162040.296875
155.778793	165093.5
156.012604	45222120.0
157.015594	674816.625
184.007904	180935.5
186.022903	4468385.0
187.025894	210467.296875
200.974396	185891.40625
201.289902	199962.703125
261.148193	1729020.0
306.627106	172332.296875
340.133789	19198760.0
341.136505	789575.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118639
PEPMASS=340.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=SULPIRIDE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118639
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118639
SCANS=2551
98.548798	57187.960938
99.8424	71501.601562
106.694397	74533.429688
119.0951	76685.289062
122.061096	274138.6875
134.260193	109952.398438
139.994293	168237.90625
156.012497	22898620.0
157.015396	336102.40625
184.007599	405622.3125
186.022995	8917081.0
193.123901	136798.90625
201.071198	113537.0
201.2901	225411.203125
202.872192	212266.09375
216.485504	100819.703125
261.149994	179548.40625
277.320404	112338.898438
335.76181	127019.796875
340.201111	178092.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118641
PEPMASS=340.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=SULPIRIDE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118641
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118641
SCANS=2552
101.509499	59528.609375
118.1922	88954.007812
122.061096	585991.5
139.993698	320943.8125
156.012497	33523340.0
157.015396	382370.6875
158.029099	173534.5
184.007294	581894.125
186.022995	12885760.0
187.025894	244843.90625
201.288193	213127.203125
202.874207	207057.796875
253.191101	122595.0
310.122498	185961.203125
325.112305	139741.5
340.202698	258945.796875
344.493805	119377.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118643
PEPMASS=340.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=SULPIRIDE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118643
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118643
SCANS=2553
90.773903	74091.320312
92.277397	81542.0
100.234001	83053.703125
109.931	74968.453125
109.940903	87624.367188
122.061096	792794.6875
128.093597	120761.898438
134.193298	112821.703125
139.993607	501558.8125
156.012497	40162488.0
157.015594	526252.625
158.027603	125375.0
173.599304	134770.90625
184.007294	803372.625
186.022995	14917010.0
187.025497	354549.6875
201.071793	163636.203125
237.871399	128019.703125
261.148407	319400.6875
303.631805	137493.296875
310.122498	218084.203125
340.135101	179859.703125
340.2005	183503.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118646
PEPMASS=340.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=SULPIRIDE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118646
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118646
SCANS=2554
92.563301	95221.78125
122.060898	476111.3125
139.993805	120572.5
156.012497	26739890.0
157.015198	472788.90625
157.386993	128558.398438
173.5047	347829.6875
184.007095	517830.09375
186.022995	10072960.0
187.026794	320042.5
201.071899	249761.09375
201.287292	142216.40625
202.873795	222759.09375
261.148987	154810.0
310.12381	171704.09375
340.203186	330936.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118648
PEPMASS=340.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=SULPIRIDE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118648
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118648
SCANS=2555
96.7817	60139.238281
102.035301	60768.980469
107.804001	70900.90625
122.060997	227464.203125
123.7015	81260.148438
139.994293	146931.796875
144.081406	87961.640625
147.844299	86826.75
156.012604	16545980.0
157.016098	273616.1875
158.074997	92610.382812
184.007401	437421.59375
186.022903	6199613.0
187.026901	107218.101562
201.072205	220353.0
201.289307	391698.90625
202.873398	426470.3125
261.148407	153137.0
325.108795	126775.203125
340.202789	689617.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118650
PEPMASS=405.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=prednisolone - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118650
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118650
SCANS=2556
67.838799	453890.5
71.5056	511592.8125
95.050201	682631.5
97.066101	1072777.0
99.890099	505950.59375
107.050102	2517402.0
121.065697	4842440.0
121.959602	471081.0
123.045502	704526.875
125.060699	22883770.0
125.072197	1585691.0
133.066193	1090516.0
135.045593	909381.3125
137.060593	1921164.0
145.066406	656085.375
156.058395	590681.625
159.045105	4957399.0
159.081207	2018149.0
160.052597	1610373.0
161.061996	1095757.0
162.286407	504476.59375
171.045898	1256703.0
171.082397	955199.625
172.052994	11106170.0
173.060593	2731695.0
173.098099	1273067.0
173.520798	1303991.0
187.076401	19632490.0
265.12381	910069.6875
267.139404	1988401.0
277.123688	1191731.0
280.110809	19072640.0
281.117493	1135764.0
295.134186	18605970.0
296.14151	838900.375
299.166107	1464585.0
302.769806	510585.90625
311.165802	2407468.0
311.203186	634993.125
313.144806	5266965.0
329.1763	80278328.0
330.181885	1570365.0
341.175201	1542796.0
356.143707	518626.6875
359.187988	963683.0
405.19281	3044584.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118653
PEPMASS=405.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=prednisolone - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118653
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118653
SCANS=2557
55.3862	638636.5
57.065399	610299.875
97.0662	1232659.0
106.583199	530302.125
107.049797	1665869.0
111.055496	603245.8125
121.065903	3319214.0
123.045097	657375.125
125.0606	20689530.0
133.066498	949916.625
135.045807	934186.625
137.060699	2067429.0
156.057297	796525.1875
159.044998	3505487.0
159.081406	2025237.0
160.052704	2103270.0
161.060898	827437.625
171.082504	819084.8125
172.052902	11172800.0
173.060501	2475635.0
173.097397	1708528.0
174.069794	734690.1875
187.076401	20895590.0
224.671906	580914.3125
249.127594	642674.1875
267.138885	2128522.0
280.110809	20903980.0
281.11969	930795.375
293.119598	806612.125
295.134003	18874060.0
296.140594	1115792.0
299.165314	1602538.0
311.165802	1983660.0
313.144714	5502643.0
329.176208	92827800.0
330.179993	2305578.0
341.176208	2410509.0
359.18689	1193179.0
369.835999	732379.625
405.192291	2905887.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118655
PEPMASS=405.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=prednisolone - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118655
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118655
SCANS=2558
50.4244	575600.125
67.631798	691147.125
82.361603	512928.40625
95.050102	930974.875
97.065903	1264073.0
98.120796	595057.875
104.819504	668103.8125
107.050102	2401360.0
112.030602	560948.125
121.065804	5274838.0
123.045502	850370.375
125.0606	26843340.0
125.072197	1759902.0
135.045502	1051655.0
137.060593	2544626.0
145.066696	987255.5
159.045105	4781547.0
159.081299	2278772.0
160.052994	1581335.0
161.060699	837902.625
171.044296	615629.8125
171.082596	1144723.0
172.052994	13715370.0
173.060806	3061001.0
173.097397	1314579.0
174.068893	1231929.0
179.010406	636916.8125
187.076401	23128800.0
265.123993	1317758.0
267.139496	2661759.0
277.125885	1170874.0
280.110901	23036820.0
281.120514	1041885.0
295.134399	20923740.0
296.140594	1359488.0
299.166992	952028.875
311.1651	2935744.0
311.201599	787832.3125
313.144897	6622623.0
329.176208	95713848.0
330.177704	1756033.0
341.174713	1829595.0
359.187286	892878.8125
405.192688	3071612.0
411.906586	737847.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118657
PEPMASS=405.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=prednisolone - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118657
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118657
SCANS=2559
51.567101	641057.5
52.715401	628477.125
55.1506	677072.3125
56.944801	650327.875
64.168198	584128.5
69.146599	543595.125
72.0672	645644.6875
80.320602	603306.625
89.018799	758969.3125
97.066101	991108.125
107.0504	1478646.0
118.346802	933250.375
121.065804	2989173.0
125.060799	17152510.0
137.061295	1578897.0
159.045105	3215743.0
159.082001	1407850.0
160.054092	860547.125
161.060303	884174.125
172.053207	9756847.0
173.0616	1479348.0
173.097	2060895.0
187.076599	15314820.0
267.14209	1268785.0
280.110992	15500600.0
295.134399	15348570.0
296.140991	848346.0
311.166901	1282624.0
313.144714	3439374.0
329.176514	57385920.0
330.182312	1446491.0
341.178589	1067208.0
343.793213	767986.125
359.185394	981686.1875
405.192413	1090980.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118660
PEPMASS=405.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=prednisolone - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118660
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118660
SCANS=2560
59.623901	502370.59375
93.708397	635607.125
97.0662	1110271.0
107.050003	1857371.0
121.065598	3761799.0
123.045097	539323.8125
125.060699	18300850.0
125.0718	1221707.0
133.065994	981047.3125
137.060394	1725910.0
159.045197	2827042.0
159.081497	1513235.0
160.053406	1061305.0
171.081696	919731.875
172.053207	9335694.0
173.060593	2002501.0
173.098404	1111907.0
173.495193	1629644.0
174.069702	1022436.0
187.076401	17232610.0
267.140106	1546689.0
277.128204	551072.0
278.76239	577247.1875
280.110901	18679080.0
281.116791	856567.8125
295.134003	16861450.0
296.144409	831260.8125
299.164886	872654.6875
307.912994	598324.125
311.165802	1602852.0
313.144806	3881388.0
329.1763	70093800.0
330.17981	1590753.0
341.176086	1551211.0
405.192596	2662553.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118663
PEPMASS=405.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=prednisolone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118663
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118663
SCANS=2561
111.435997	224519.296875
116.185402	249139.09375
121.496498	259773.40625
125.063301	387894.1875
153.9935	338620.90625
173.495407	616708.0
174.213394	309305.6875
193.184601	352303.6875
194.038605	335839.1875
202.102203	346.480011
227.592407	317374.0
299.165497	5632022.0
327.163208	691850.5
329.1763	452854016.0
330.179993	12703550.0
341.17691	2103959.0
345.173004	375904.40625
359.187012	34718912.0
360.188385	613528.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118665
PEPMASS=405.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=prednisolone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118665
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118665
SCANS=2562
109.695801	244542.40625
125.063698	444057.90625
146.759201	337452.8125
171.531494	385299.6875
173.5177	2030567.0
193.061905	373127.3125
202.101898	350.940002
299.165497	6471940.0
327.161896	769243.125
329.1763	554451968.0
330.17981	14279670.0
341.140411	414747.40625
341.17691	3795535.0
359.187012	40254112.0
360.191101	915033.125
365.243011	491167.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118668
PEPMASS=405.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=prednisolone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118668
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118668
SCANS=2563
107.629204	364604.90625
108.5606	390766.6875
118.910698	343908.5
120.997803	389826.40625
146.227493	649328.5
173.495895	1858482.0
299.165314	6301053.0
327.162506	1259711.0
329.1763	560695808.0
330.17981	15273790.0
341.176514	3358988.0
359.187012	44859112.0
360.193298	900408.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118670
PEPMASS=405.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=prednisolone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118670
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118670
SCANS=2564
114.135002	354443.90625
118.886803	477590.5
131.072403	502636.1875
167.954407	639442.625
195.503098	629998.625
198.024704	547018.3125
202.102295	466.049988
228.127594	563638.875
245.889008	676623.6875
280.111389	637411.625
299.16571	3921010.0
329.1763	383582400.0
330.179901	12653060.0
341.176788	2217057.0
349.476501	700215.625
359.18689	34148800.0
387.177704	595726.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118672
PEPMASS=405.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=prednisolone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118672
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118672
SCANS=2565
173.494705	471328.09375
202.102402	471.809998
245.173706	443032.59375
267.460602	382958.8125
299.16571	2693617.0
329.1763	239114000.0
330.179688	9004403.0
330.252289	406533.3125
332.071808	412041.5
341.175995	1211760.0
359.187012	18575690.0
360.192413	408600.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118674
PEPMASS=405.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=prednisolone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118674
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118674
SCANS=2566
111.435997	224519.296875
116.185402	249139.09375
121.496498	259773.40625
125.063301	387894.1875
153.9935	338620.90625
173.495407	616708.0
174.213394	309305.6875
193.184601	352303.6875
194.038605	335839.1875
202.102203	346.480011
227.592407	317374.0
299.165497	5632022.0
327.163208	691850.5
329.1763	452854016.0
330.179993	12703550.0
341.17691	2103959.0
345.173004	375904.40625
359.187012	34718912.0
360.188385	613528.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118676
PEPMASS=405.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=prednisolone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118676
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118676
SCANS=2567
109.695801	244542.40625
125.063698	444057.90625
146.759201	337452.8125
171.531494	385299.6875
173.5177	2030567.0
193.061905	373127.3125
202.101898	350.940002
299.165497	6471940.0
327.161896	769243.125
329.1763	554451968.0
330.17981	14279670.0
341.140411	414747.40625
341.17691	3795535.0
359.187012	40254112.0
360.191101	915033.125
365.243011	491167.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118678
PEPMASS=405.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=prednisolone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118678
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118678
SCANS=2568
107.629204	364604.90625
108.5606	390766.6875
118.910698	343908.5
120.997803	389826.40625
146.227493	649328.5
173.495895	1858482.0
299.165314	6301053.0
327.162506	1259711.0
329.1763	560695808.0
330.17981	15273790.0
341.176514	3358988.0
359.187012	44859112.0
360.193298	900408.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118680
PEPMASS=405.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=prednisolone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118680
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118680
SCANS=2569
114.135002	354443.90625
118.886803	477590.5
131.072403	502636.1875
167.954407	639442.625
195.503098	629998.625
198.024704	547018.3125
202.102295	466.049988
228.127594	563638.875
245.889008	676623.6875
280.111389	637411.625
299.16571	3921010.0
329.1763	383582400.0
330.179901	12653060.0
341.176788	2217057.0
349.476501	700215.625
359.18689	34148800.0
387.177704	595726.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118683
PEPMASS=405.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=prednisolone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118683
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118683
SCANS=2570
173.494705	471328.09375
202.102402	471.809998
245.173706	443032.59375
267.460602	382958.8125
299.16571	2693617.0
329.1763	239114000.0
330.179688	9004403.0
330.252289	406533.3125
332.071808	412041.5
341.175995	1211760.0
359.187012	18575690.0
360.192413	408600.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118685
PEPMASS=419.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=prednisolone - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
INCHIAUX=OIGNJSKKLXVSLS-VWUMJDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118685
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118685
SCANS=2571
55.025002	7215.240234
57.975601	121161.101562
59.013699	591540.375
59.9715	12776.459961
61.250301	7112.439941
61.9883	32362.580078
63.885799	7271.509766
71.013702	7792.27002
73.029198	16157.240234
75.498001	8294.740234
79.055397	15873.910156
84.0215	12105.160156
85.029297	20232.390625
95.050102	32777.761719
97.065697	104409.398438
102.931702	11741.900391
106.042397	12062.200195
107.050201	166937.90625
109.065598	11582.799805
111.044403	9489.919922
116.928299	10227.969727
117.929398	11033.599609
120.057999	46660.898438
121.0289	12728.259766
121.065903	411667.40625
122.036903	18841.060547
122.069	14005.05957
123.045403	70391.578125
125.060799	1925395.0
126.064301	44769.289062
131.050201	11714.870117
133.065994	52888.351562
135.044998	80173.703125
135.081207	18260.210938
137.060898	95259.609375
145.065903	44244.0
156.058304	30908.019531
159.045303	291386.09375
159.081604	158465.09375
160.052902	153332.40625
161.060593	63214.179688
161.096893	14407.480469
171.0457	43330.101562
171.081604	97579.78125
172.052994	847817.375
173.060196	198769.0
173.097107	118345.101562
174.068298	91894.046875
175.0755	12948.950195
187.076294	1683646.0
188.079605	88322.882812
189.092102	11077.049805
195.082993	11174.709961
196.089798	7942.399902
201.2901	13922.950195
202.870605	15136.969727
211.112793	23494.800781
224.082199	11927.900391
225.126907	16756.070312
237.055801	8348.009766
239.147003	10182.830078
249.127594	49968.839844
251.144806	23168.089844
253.123398	11380.040039
265.123108	109052.898438
267.139008	196865.90625
268.140106	10218.849609
269.154602	9134.080078
270.126495	24826.740234
275.144897	13471.469727
277.123291	133298.5
279.101807	17122.869141
280.110504	2603569.0
281.115112	236430.796875
282.12381	16047.879883
283.170013	24951.029297
284.143188	17887.240234
285.149994	34681.589844
293.118713	47992.808594
293.153809	9504.650391
295.133911	2503558.0
296.138397	239833.796875
297.143188	12546.730469
298.11969	28645.449219
299.164612	91215.367188
308.139496	8872.959961
311.124115	10508.769531
311.165009	304552.6875
312.168396	24957.439453
313.144409	715622.625
314.148285	67910.632812
327.539398	20653.830078
329.175598	10424070.0
330.178894	925539.125
330.226288	16363.830078
330.825195	20275.720703
331.181396	25109.5
341.17569	118552.5
342.180115	11829.540039
359.18631	128512.898438
360.189514	16482.660156
419.209412	33153.929688
423.747894	8158.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118688
PEPMASS=364.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amoxicillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118688
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118688
SCANS=2572
50.003502	19070.580078
56.980499	10031.009766
58.094002	9968.160156
68.996002	11278.379883
69.940399	8001.680176
71.991096	64047.761719
72.975403	13045.950195
72.999001	157455.0
73.004097	23761.710938
74.006699	300356.40625
74.0121	42535.949219
74.990799	27819.820312
83.024902	451331.5
83.031097	54454.21875
83.991096	80051.5
85.707497	7839.419922
86.006699	145498.5
86.0131	16086.519531
89.017799	25701.320312
93.027	68380.53125
93.034401	2195902.0
93.041801	233904.09375
93.045097	76969.609375
94.038002	15367.709961
95.024902	50011.269531
95.050003	27094.119141
99.986099	268345.59375
99.994003	25118.859375
102.001701	38830.019531
105.0345	35501.179688
111.002197	22002.839844
111.986198	53308.949219
112.986298	19222.570312
117.0345	13619.320312
118.029602	37419.71875
119.050003	91192.179688
120.045403	206902.703125
123.044998	489932.0
123.056198	33321.289062
125.007202	15108.69043
129.012695	2433781.0
129.024597	166219.796875
129.0298	80697.023438
132.0215	252960.40625
132.033798	20863.890625
132.045593	9331.120117
133.029495	656503.625
133.042007	39532.769531
137.006699	97639.390625
144.045303	50012.398438
145.0298	16109.450195
146.024902	10098.599609
146.061005	149685.59375
148.041107	13903.919922
151.022202	73408.132812
160.041901	9696.169922
162.001602	28626.240234
162.055695	35171.980469
163.0224	129193.203125
171.059601	35737.238281
172.040298	305008.8125
178.0336	25265.949219
181.045303	12505.259766
184.237396	9147.69043
188.017395	40819.929688
189.067001	124520.898438
206.028198	2290273.0
206.0522	88328.46875
206.062302	64591.421875
207.030899	23640.759766
210.011307	8550.519531
223.054794	2329488.0
223.081207	82342.757812
223.092896	72082.507812
224.057297	20248.150391
226.065308	27649.019531
265.730408	9319.049805
303.080994	56769.359375
320.107391	61709.550781
356.325592	8545.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118690
PEPMASS=364.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amoxicillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118690
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118690
SCANS=2573
55.916401	28918.070312
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111.986397	86041.601562
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120.045403	248451.59375
123.044998	704977.875
129.012695	3044897.0
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131.052704	30322.779297
132.021606	358089.6875
133.029404	903725.8125
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137.0065	132730.796875
144.045593	79038.703125
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151.021805	91020.617188
162.057205	43012.789062
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171.059998	46786.96875
172.040298	382528.1875
172.058502	61678.660156
173.494995	61865.539062
178.033295	42506.230469
189.066895	191222.5
206.028198	2939670.0
223.054794	2947687.0
223.0811	109928.601562
303.081299	34520.890625
309.00119	35402.359375
320.10849	42068.628906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118692
PEPMASS=364.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amoxicillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118692
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118692
SCANS=2574
56.0117	34007.019531
71.991203	79495.492188
72.998901	189591.796875
74.006798	346798.6875
83.024902	467814.40625
83.030899	37092.109375
83.990997	97405.453125
83.996101	33432.019531
86.006798	164805.796875
93.034401	2411608.0
93.041801	233298.90625
93.045197	96836.039062
95.025497	68617.28125
95.050301	43008.070312
99.986099	268325.40625
102.001999	63725.609375
110.073502	31943.869141
111.986504	37342.820312
118.030296	43986.46875
119.050301	78969.953125
120.045403	261245.296875
123.044998	651927.125
129.012695	2422641.0
129.024399	154155.296875
132.021606	250699.203125
133.029404	757694.3125
133.041397	42659.550781
137.006393	110529.601562
146.060898	159805.203125
151.022293	55690.460938
163.022293	138431.59375
171.060394	37381.160156
172.040405	399065.3125
173.519608	175808.59375
189.066803	111364.296875
206.028198	2053084.0
207.031097	41602.859375
223.054794	2091410.0
226.065201	31745.160156
303.081604	72684.953125
320.109497	43640.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118695
PEPMASS=364.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amoxicillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118695
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118695
SCANS=2575
59.2873	22366.660156
59.9235	23542.380859
62.369701	25176.429688
71.702103	21899.140625
71.991203	70086.023438
72.999001	127723.703125
74.006699	245900.296875
74.680496	23955.529297
74.991302	28235.369141
83.024902	335340.09375
83.991501	54702.25
86.006699	92621.953125
89.0186	22983.519531
90.684196	24563.990234
93.034401	1345045.0
93.041801	119844.796875
95.024597	23432.359375
95.050697	28268.380859
95.761597	25808.960938
99.986099	151940.0
99.994202	40902.53125
111.002502	29619.150391
118.030502	32503.410156
119.0504	56623.160156
119.838799	25135.789062
120.045303	118054.601562
123.044998	374113.59375
129.012695	1482646.0
129.024399	95949.796875
129.036407	42165.75
130.597794	23392.460938
132.0215	207222.296875
133.029404	438715.59375
133.041595	35167.660156
137.006302	90333.570312
144.045898	41078.011719
146.061005	115064.5
151.023407	52998.070312
162.002594	28908.820312
163.022293	101603.203125
171.062103	27532.509766
172.040405	197611.703125
189.066101	75722.929688
200.585907	23291.179688
206.028198	1397816.0
223.054794	1480961.0
224.057205	28247.019531
224.621399	27510.039062
266.726105	25632.460938
320.110596	34212.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118697
PEPMASS=364.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amoxicillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118697
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118697
SCANS=2576
56.416901	18007.710938
56.782902	16055.129883
60.105301	14365.330078
71.991402	27537.439453
72.9991	45547.660156
74.006699	108721.601562
74.1576	14514.419922
83.024902	155345.5
83.9916	34100.800781
86.006897	46732.378906
93.034401	734536.5
93.041801	73012.359375
95.025101	20082.039062
96.849297	16802.400391
99.986	83737.773438
102.002197	19427.740234
118.030296	15941.05957
119.050598	26517.050781
120.045403	53608.070312
123.044998	224376.09375
129.012695	759486.625
129.024399	48181.800781
132.021606	88334.421875
133.029495	240379.59375
133.041595	15835.179688
137.007507	34712.859375
146.061203	63551.308594
151.022995	22865.810547
163.022293	49646.710938
172.040497	120657.203125
173.496094	106028.703125
189.066696	43652.300781
206.028198	760970.3125
223.054794	732019.375
241.065796	13980.709961
266.791687	15792.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118700
PEPMASS=364.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amoxicillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118700
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118700
SCANS=2577
104.297798	20091.710938
108.065697	18895.310547
119.0821	22591.310547
119.143402	23761.320312
129.012802	169212.09375
132.990295	23309.019531
173.496597	56246.941406
202.102097	518.900024
202.272903	32269.25
206.028107	885691.125
212.583496	27073.689453
223.054703	6968187.0
223.0811	282924.59375
223.092697	193006.0
224.058594	56506.929688
235.139496	30530.990234
286.121185	52588.359375
295.961792	42284.289062
303.08139	336680.90625
320.107788	5986996.0
321.112396	66937.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118702
PEPMASS=364.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amoxicillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118702
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118702
SCANS=2578
105.936203	16869.630859
119.207703	14111.69043
125.466202	14980.700195
129.013596	41395.589844
133.595306	13640.049805
202.101898	545.02002
206.028	169728.0
215.672607	20733.339844
223.054703	1552782.0
295.957489	24827.699219
301.861298	19351.679688
303.082214	54063.808594
320.107788	1465796.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118704
PEPMASS=364.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amoxicillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118704
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118704
SCANS=2579
50.003502	37305.199219
61.924301	36066.378906
71.991203	207326.703125
72.975502	73920.476562
72.994598	43132.800781
72.999001	609936.625
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102.001801	230826.703125
111.002602	92087.601562
111.656303	36155.050781
111.986099	240948.5
118.029999	91071.5625
119.050102	292608.90625
120.045403	681333.1875
123.045097	1667601.0
129.012802	9024605.0
130.016296	64843.320312
132.021698	974828.3125
133.029495	2472157.0
134.033005	72904.40625
136.015305	40065.550781
137.0065	384977.09375
144.044998	159623.90625
145.029999	53222.300781
146.024994	53923.640625
146.061005	610848.875
146.082596	39048.101562
148.039993	50709.148438
151.022202	255131.296875
162.001694	87972.546875
162.056503	142990.296875
163.0224	521803.5
167.376404	34941.761719
171.059906	131290.40625
172.040405	1220738.0
173.045105	55492.890625
178.032806	104509.5
188.0177	129596.398438
189.066895	615812.875
201.071304	47434.929688
201.286606	45248.71875
202.873596	53916.621094
206.028198	8714532.0
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223.054596	9276025.0
224.057495	363270.90625
224.413406	43230.390625
226.065399	96828.820312
303.080902	287507.8125
320.107513	250514.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118706
PEPMASS=364.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amoxicillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118706
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118706
SCANS=2580
50.003399	51767.660156
50.793201	53331.410156
71.164902	52531.328125
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88.6875	55609.578125
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95.024803	181550.796875
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102.001701	232212.90625
111.002296	99670.476562
111.986198	270306.5
118.030197	139356.796875
119.0504	303686.3125
120.045403	898736.625
123.045197	1953833.0
125.006798	99499.59375
129.012894	11546260.0
130.016296	126397.796875
132.021805	1060468.0
133.029495	3083776.0
134.0327	67578.773438
137.0065	376577.0
137.332199	57793.691406
144.045105	204061.703125
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162.056198	201303.703125
163.0224	643598.875
171.059799	162801.59375
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178.033997	72959.742188
188.017395	170101.5
189.067001	663686.875
201.071701	72890.921875
202.873306	79350.453125
206.028107	11777510.0
207.031296	471222.90625
223.054504	13335150.0
224.057098	457592.40625
226.066498	93750.773438
303.081207	431600.5
320.107788	379625.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118708
PEPMASS=364.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amoxicillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118708
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118708
SCANS=2581
50.6544	68231.3125
54.377899	61032.019531
68.153999	69182.15625
71.991203	307953.09375
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93.0345	9584201.0
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102.001999	222574.90625
111.002403	86959.632812
111.986504	228754.40625
118.029999	124123.601562
119.050301	348092.1875
120.045502	1021561.0
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134.034103	67451.367188
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144.0457	241135.59375
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148.0392	91950.15625
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162.056702	179822.5
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171.059006	119397.5
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223.054596	11822640.0
224.057205	475375.6875
254.069	68379.03125
281.23291	65005.148438
303.081207	401682.1875
320.107391	416011.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118710
PEPMASS=364.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amoxicillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118710
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118710
SCANS=2582
62.771301	54854.070312
67.342102	54552.359375
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72.9991	678132.3125
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95.050003	94200.5
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102.001701	170855.796875
111.003098	82456.023438
111.986504	175072.40625
118.0298	76137.070312
119.050201	312458.1875
120.045403	780211.375
123.045197	1764713.0
129.012894	8277420.0
130.016296	124258.0
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134.033203	76369.296875
137.006607	333552.8125
144.045105	229567.0
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151.022202	227000.0
160.040802	67957.132812
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178.033005	113745.0
179.835999	54792.609375
188.017105	139619.0
189.066895	501160.8125
201.287796	144909.296875
202.874298	98479.203125
206.028198	9096451.0
207.031097	405759.6875
223.054596	10072850.0
224.057693	419842.90625
226.065903	95429.640625
303.08139	331336.1875
320.108002	281200.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118713
PEPMASS=364.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amoxicillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118713
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118713
SCANS=2583
52.258099	44201.980469
53.2687	38653.039062
70.983002	44750.351562
71.991402	104399.296875
72.999001	426229.0
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99.986	664591.3125
102.001999	115059.5
111.002701	66479.289062
111.986801	73824.492188
118.030403	49694.929688
119.050102	157052.90625
120.045403	466895.0
123.045097	1111412.0
129.012802	5172107.0
130.017303	58166.859375
132.021896	533114.5
133.029495	1448556.0
133.052505	52858.53125
137.006699	259783.59375
144.045303	129258.101562
146.060898	347853.1875
151.022202	170670.59375
162.056793	80090.242188
163.0224	279297.5
171.060593	90398.773438
171.197403	55778.191406
172.040405	611385.375
173.484406	49016.539062
188.016693	59261.949219
189.066895	266508.8125
201.289597	65567.46875
202.871994	75820.476562
206.028198	5156445.0
207.031403	239144.09375
223.054794	5258259.0
224.057205	229336.296875
274.159698	44599.050781
303.081512	190123.59375
320.108704	152434.203125
370.785309	42675.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118715
PEPMASS=364.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amoxicillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
INCHIAUX=LSQZJLSUYDQPKJ-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118715
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118715
SCANS=2584
109.933098	15702.259766
129.003799	18481.869141
129.012802	260056.296875
144.345596	14849.429688
155.395798	19664.210938
189.066696	53560.019531
201.289902	54619.75
202.871994	53553.050781
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222.139496	33140.519531
223.054794	19384370.0
223.975998	34625.648438
224.057602	703925.1875
226.065094	81363.679688
286.120697	113002.398438
303.081512	755826.3125
304.084412	65857.59375
318.536713	25903.439453
320.108307	15710740.0
321.110901	800465.6875
321.155487	38105.730469
321.692505	27179.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118717
PEPMASS=722.708
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vancomycin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6ccc(cc6Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7c8ccc(c(c8)-c9c(cc(cc9O)O)[C@H](NC(=O)[C@H]([C@@H](c1ccc(c(c1)Cl)O4)O)NC7=O)C(=O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)CO)O)O)(C)N)O
INCHI=InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
INCHIAUX=MYPYJXKWCTUITO-LYRMYLQWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118717
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118717
SCANS=2585
51.251301	7484.52002
73.040497	39485.320312
82.2631	8050.899902
92.796204	8367.30957
95.0252	17396.050781
96.008904	89839.976562
98.024498	39919.449219
99.020203	18450.410156
99.026703	8318.759766
105.027	11775.0
113.035599	98132.640625
136.041199	13070.379883
143.120102	8560.639648
152.047302	12805.19043
154.990402	214741.40625
156.987793	10806.509766
170.475006	8413.330078
172.797897	8054.100098
174.020004	15377.139648
182.130997	9059.120117
183.114304	9240.389648
200.140503	521301.1875
201.1436	42530.328125
210.276596	8292.919922
212.047607	10027.089844
213.055893	30290.519531
221.023895	8463.400391
223.059998	7979.109863
225.056198	17899.660156
238.050095	9355.540039
240.066605	18276.330078
242.082199	13595.75
262.901398	7869.879883
264.06839	11477.730469
267.053101	13055.929688
268.06189	10283.070312
282.078003	11435.200195
297.156586	11618.969727
307.072296	23746.490234
308.058105	22419.730469
314.185486	14555.990234
325.083405	177022.0
326.087097	14558.009766
368.086304	16745.630859
406.170197	9046.099609
1199.148804	9833.160156
1304.952148	11105.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118746
PEPMASS=722.708
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vancomycin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6ccc(cc6Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7c8ccc(c(c8)-c9c(cc(cc9O)O)[C@H](NC(=O)[C@H]([C@@H](c1ccc(c(c1)Cl)O4)O)NC7=O)C(=O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)CO)O)O)(C)N)O
INCHI=InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
INCHIAUX=MYPYJXKWCTUITO-LYRMYLQWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118746
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118746
SCANS=2586
56.003502	8131.069824
57.869301	8649.709961
73.040497	32871.679688
85.465202	8852.040039
91.025703	8685.219727
95.024696	24585.189453
96.009003	71717.046875
98.024399	21007.089844
99.020302	17193.289062
104.458702	7745.189941
108.815102	7829.080078
109.041	10471.030273
113.0355	68735.976562
136.041107	13607.900391
152.047394	14445.0
154.990402	168081.0
156.987595	9555.660156
174.019699	12024.900391
200.140396	361325.09375
200.162598	13086.110352
201.143906	24736.740234
202.101593	230.029999
213.056595	13438.639648
225.055801	13070.990234
230.080994	9059.629883
240.0672	13358.639648
242.082596	18751.130859
267.05481	11670.290039
281.756195	8714.5
289.453705	10127.780273
296.17569	8787.290039
297.158813	12002.419922
307.074188	14178.370117
314.183899	15058.089844
325.083313	112102.703125
326.085999	11693.139648
1127.178101	9290.049805
1363.244141	8639.219727
1379.483887	9700.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118749
PEPMASS=722.708
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vancomycin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6ccc(cc6Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7c8ccc(c(c8)-c9c(cc(cc9O)O)[C@H](NC(=O)[C@H]([C@@H](c1ccc(c(c1)Cl)O4)O)NC7=O)C(=O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)CO)O)O)(C)N)O
INCHI=InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
INCHIAUX=MYPYJXKWCTUITO-LYRMYLQWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118749
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118749
SCANS=2587
51.251301	7484.52002
73.040497	39485.320312
82.2631	8050.899902
92.796204	8367.30957
95.0252	17396.050781
96.008904	89839.976562
98.024498	39919.449219
99.020203	18450.410156
99.026703	8318.759766
105.027	11775.0
113.035599	98132.640625
136.041199	13070.379883
143.120102	8560.639648
152.047302	12805.19043
154.990402	214741.40625
156.987793	10806.509766
170.475006	8413.330078
172.797897	8054.100098
174.020004	15377.139648
182.130997	9059.120117
183.114304	9240.389648
200.140503	521301.1875
201.1436	42530.328125
210.276596	8292.919922
212.047607	10027.089844
213.055893	30290.519531
221.023895	8463.400391
223.059998	7979.109863
225.056198	17899.660156
238.050095	9355.540039
240.066605	18276.330078
242.082199	13595.75
262.901398	7869.879883
264.06839	11477.730469
267.053101	13055.929688
268.06189	10283.070312
282.078003	11435.200195
297.156586	11618.969727
307.072296	23746.490234
308.058105	22419.730469
314.185486	14555.990234
325.083405	177022.0
326.087097	14558.009766
368.086304	16745.630859
406.170197	9046.099609
1199.148804	9833.160156
1304.952148	11105.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118751
PEPMASS=722.708
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vancomycin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6ccc(cc6Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7c8ccc(c(c8)-c9c(cc(cc9O)O)[C@H](NC(=O)[C@H]([C@@H](c1ccc(c(c1)Cl)O4)O)NC7=O)C(=O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)CO)O)O)(C)N)O
INCHI=InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
INCHIAUX=MYPYJXKWCTUITO-LYRMYLQWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118751
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118751
SCANS=2588
56.003502	8131.069824
57.869301	8649.709961
73.040497	32871.679688
85.465202	8852.040039
91.025703	8685.219727
95.024696	24585.189453
96.009003	71717.046875
98.024399	21007.089844
99.020302	17193.289062
104.458702	7745.189941
108.815102	7829.080078
109.041	10471.030273
113.0355	68735.976562
136.041107	13607.900391
152.047394	14445.0
154.990402	168081.0
156.987595	9555.660156
174.019699	12024.900391
200.140396	361325.09375
200.162598	13086.110352
201.143906	24736.740234
202.101593	230.029999
213.056595	13438.639648
225.055801	13070.990234
230.080994	9059.629883
240.0672	13358.639648
242.082596	18751.130859
267.05481	11670.290039
281.756195	8714.5
289.453705	10127.780273
296.17569	8787.290039
297.158813	12002.419922
307.074188	14178.370117
314.183899	15058.089844
325.083313	112102.703125
326.085999	11693.139648
1127.178101	9290.049805
1363.244141	8639.219727
1379.483887	9700.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118752
PEPMASS=722.708
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vancomycin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118752
SCANS=2589
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371.105591	5483.319824
390.547394	4903.450195
447.565704	18142.779297
448.071503	5041.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118754
PEPMASS=722.708
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vancomycin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
INCHIAUX=MYPYJXKWCTUITO-LYRMYLQWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118754
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118754
SCANS=2590
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703.110779	7724.660156
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006118757
PEPMASS=722.708
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vancomycin - 40.0 eV [Unknown]-
PI=PI
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SPECTRUMID=CCMSLIB00006118757
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118757
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006118760
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006118762
PEPMASS=722.708
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
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PI=PI
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006118765
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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PI=PI
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END IONS

BEGIN IONS
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DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
INCHIAUX=MYPYJXKWCTUITO-LYRMYLQWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118767
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118767
SCANS=2595
197.673203	9253.150391
202.102295	478.160004
700.714111	675925.375
701.215027	563209.6875
701.602417	12863.530273
701.713928	179032.59375
1140.373535	8873.169922
1290.940063	9317.219727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118769
PEPMASS=722.708
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vancomycin - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6ccc(cc6Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7c8ccc(c(c8)-c9c(cc(cc9O)O)[C@H](NC(=O)[C@H]([C@@H](c1ccc(c(c1)Cl)O4)O)NC7=O)C(=O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)CO)O)O)(C)N)O
INCHI=InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
INCHIAUX=MYPYJXKWCTUITO-LYRMYLQWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118769
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118769
SCANS=2596
193.004105	6769.359863
201.289307	7238.990234
297.157013	38730.269531
330.494812	30864.839844
339.843903	7805.149902
340.930389	6643.310059
368.089691	8046.399902
600.14032	255964.5
600.642822	105467.5
601.137207	22621.560547
678.71283	9759.570312
680.768127	9333.379883
691.710571	117454.101562
692.208984	86371.0625
692.708801	24995.820312
695.632629	41454.859375
696.122314	29863.810547
700.716614	18040520.0
701.212524	14410240.0
701.708191	3609414.0
705.856018	40449.769531
706.355774	29221.080078
1072.608887	11086.730469
1087.238281	10550.209961
1103.481201	8402.580078
1104.264771	78492.3125
1105.26709	29799.320312
1201.280273	24918.740234
1202.31665	10514.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118771
PEPMASS=722.708
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vancomycin - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6ccc(cc6Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7c8ccc(c(c8)-c9c(cc(cc9O)O)[C@H](NC(=O)[C@H]([C@@H](c1ccc(c(c1)Cl)O4)O)NC7=O)C(=O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)CO)O)O)(C)N)O
INCHI=InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
INCHIAUX=MYPYJXKWCTUITO-LYRMYLQWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118771
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118771
SCANS=2597
201.290604	3655.73999
234.276993	3282.51001
297.156494	14838.259766
330.524994	15003.889648
548.142029	4275.240234
600.14209	120929.601562
600.643799	52744.019531
601.145996	12044.320312
691.71283	60253.371094
692.213318	39399.679688
692.714783	12421.389648
693.213379	5647.549805
695.030701	4485.290039
695.637512	16171.709961
696.12677	12301.330078
700.719971	8501067.0
701.216492	6687924.0
701.712219	1743145.0
705.855896	15097.0
706.362671	12463.009766
1087.250977	5698.52002
1104.274292	32542.070312
1105.272339	15191.139648
1201.29541	14467.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118773
PEPMASS=722.708
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vancomycin - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6ccc(cc6Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7c8ccc(c(c8)-c9c(cc(cc9O)O)[C@H](NC(=O)[C@H]([C@@H](c1ccc(c(c1)Cl)O4)O)NC7=O)C(=O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)CO)O)O)(C)N)O
INCHI=InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
INCHIAUX=MYPYJXKWCTUITO-LYRMYLQWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118773
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118773
SCANS=2598
201.290604	6155.180176
202.873596	5628.660156
205.078003	3307.919922
297.156891	6663.080078
330.424103	5316.100098
456.832611	4009.51001
600.143311	34015.53125
600.641907	20581.650391
691.713989	19147.210938
692.210815	22773.640625
695.640198	5861.109863
696.127075	5219.470215
700.717712	3480678.0
701.217712	2742544.0
701.715271	692153.875
705.848999	4393.140137
706.369202	5726.189941
1104.279663	11821.900391
1139.025879	4887.109863
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118775
PEPMASS=137.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Urocanic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118775
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118775
SCANS=2599
50.003502	33414.441406
50.005699	20478.820312
52.019199	37561.109375
58.5648	16993.560547
64.018997	51238.691406
65.014297	175368.203125
65.018501	27187.189453
66.034698	1061444.0
66.0392	162027.0
66.041298	38585.808594
67.029999	79250.476562
68.842697	15370.900391
76.019302	37883.511719
91.0298	46764.691406
93.045601	10746680.0
93.053001	1024998.0
93.056198	421590.8125
101.514999	17979.150391
137.035507	1253900.0
137.048401	67542.40625
139.922806	18999.189453
147.561996	18062.519531
195.283295	15590.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118777
PEPMASS=137.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Urocanic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118777
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118777
SCANS=2600
50.003601	46044.898438
51.4837	17812.029297
52.019199	41187.449219
64.018997	62528.808594
65.014397	207965.5
65.0186	25382.759766
66.034698	1076474.0
66.0392	153415.40625
67.0299	91588.8125
76.019302	24791.099609
78.735497	18689.539062
89.237	18400.810547
91.0299	57933.628906
93.045601	10929990.0
93.053001	1047040.0
93.056198	419300.8125
104.806	17469.359375
110.552101	20068.060547
137.035599	1290675.0
137.048492	76318.59375
140.719193	17667.560547
173.497696	50184.71875
176.337799	17063.160156
184.573593	19970.630859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118779
PEPMASS=137.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Urocanic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118779
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118779
SCANS=2601
50.0033	59104.0
52.019199	42177.730469
62.001499	19804.320312
64.019302	39573.628906
65.014297	256672.09375
65.018501	37259.511719
66.034698	1140064.0
66.039101	166422.5
66.041298	43308.320312
67.0299	100887.703125
76.018997	55279.980469
87.703499	20246.320312
88.036201	20122.669922
91.0299	52651.628906
93.045502	11143700.0
93.052902	1102032.0
93.056198	431215.6875
137.035507	1328962.0
137.048401	76249.039062
137.054398	35323.199219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118781
PEPMASS=137.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Urocanic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118781
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118781
SCANS=2602
50.003502	39835.359375
52.019199	36453.550781
52.855801	21298.160156
53.726501	19481.119141
64.018997	56532.671875
65.014198	204054.796875
65.018402	32769.859375
66.034698	1106062.0
66.0392	173019.40625
67.0299	97786.84375
76.019501	35611.460938
82.568298	18936.710938
85.242897	21459.929688
91.030197	54944.738281
93.0382	346062.40625
93.045601	11366980.0
93.053001	1149356.0
93.056198	455007.1875
137.035507	1391153.0
137.048401	74232.796875
137.054504	37787.839844
140.184296	20745.460938
172.400696	20639.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118783
PEPMASS=137.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Urocanic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118783
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118783
SCANS=2603
50.003502	43589.128906
52.019299	25012.710938
52.021702	21252.570312
54.1992	19446.380859
56.672199	21120.689453
64.019096	68318.570312
64.022598	28059.980469
65.014198	180904.40625
65.0186	41924.109375
66.034698	986223.5
66.0392	151259.703125
67.0299	103532.601562
67.121902	20151.349609
72.917503	21617.699219
76.019402	41791.210938
91.030403	47750.191406
93.0383	336602.3125
93.045601	10550270.0
93.053001	1056622.0
93.056198	394307.90625
93.1735	20972.849609
136.557098	23210.039062
137.035599	1243935.0
137.048492	80570.84375
154.811005	22784.169922
181.034393	26610.220703
182.478104	22463.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118785
PEPMASS=137.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Urocanic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118785
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118785
SCANS=2604
54.6633	18073.300781
69.182999	15050.570312
93.0383	238742.90625
93.045601	7252096.0
93.053001	739208.8125
93.056198	267822.1875
101.669998	16345.459961
120.701302	14165.450195
135.890106	14754.219727
137.036407	23897.089844
199.951904	16842.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118787
PEPMASS=137.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Urocanic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118787
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118787
SCANS=2605
75.7939	19906.849609
84.559898	18665.5
88.359596	18465.400391
93.045601	8935309.0
93.053001	832867.875
93.056198	346079.59375
104.852097	22209.490234
106.347504	18287.900391
123.123901	22540.289062
147.787399	20356.410156
154.886093	23074.900391
169.682693	20384.640625
195.931793	19199.830078
196.750793	20251.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118789
PEPMASS=137.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Urocanic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118789
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118789
SCANS=2606
93.045601	7785795.0
93.053001	730079.125
93.056198	331084.1875
122.438004	22679.300781
173.497498	51892.261719
186.060898	24435.220703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118791
PEPMASS=137.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Urocanic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118791
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118791
SCANS=2607
62.574501	16868.710938
78.641098	20511.050781
86.705399	16558.330078
93.045601	5150242.0
93.053001	514640.3125
93.056198	202758.5
117.644997	19584.019531
137.037003	20645.960938
206.709198	18386.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118793
PEPMASS=137.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Urocanic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118793
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118793
SCANS=2608
59.014099	12451.209961
93.045601	2325076.0
93.053001	239021.796875
93.056297	82240.679688
128.234406	14644.910156
161.610703	14596.900391
166.286301	16122.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118795
PEPMASS=137.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Urocanic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118795
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118795
SCANS=2609
50.0033	301860.6875
52.018902	296879.0
57.842701	42062.109375
64.018898	343167.8125
65.014198	1306193.0
66.034599	7713282.0
66.0411	202539.703125
67.0298	634368.8125
76.018898	308428.09375
91.029602	294744.0
92.798401	121776.101562
93.045403	68247448.0
93.293503	141788.0
112.305298	46896.441406
134.466095	53329.621094
137.0354	4913419.0
138.790802	41811.820312
179.028397	47543.359375
201.288803	74469.53125
202.874496	58885.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118797
PEPMASS=137.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Urocanic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118797
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118797
SCANS=2610
50.003399	363545.59375
52.0191	343268.90625
64.019096	346446.0
65.014397	1526858.0
65.027	104691.703125
66.034798	8724307.0
67.029999	706128.6875
76.019203	321665.5
91.030197	368656.40625
92.799301	152558.296875
93.045601	83680800.0
93.2929	199858.0
119.857101	65823.296875
137.035599	6087605.0
146.609497	78586.242188
201.290604	149703.703125
202.872299	130456.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118799
PEPMASS=137.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Urocanic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118799
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118799
SCANS=2611
50.003201	325279.3125
52.018902	263334.90625
60.246799	75079.640625
64.018898	408479.1875
65.0112	88287.71875
65.014198	1315750.0
66.034599	8023043.0
67.0299	636613.6875
76.0187	226754.296875
84.1586	70776.226562
91.0298	318057.09375
92.798401	150116.296875
93.045403	76590416.0
93.293098	177599.59375
137.0354	5566740.0
189.7332	85241.242188
190.473404	91649.296875
201.070496	95206.859375
201.290497	101692.296875
202.872696	182753.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118801
PEPMASS=137.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Urocanic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118801
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118801
SCANS=2612
50.0033	266025.1875
52.019001	226024.0
64.018898	279422.90625
65.014198	1045074.0
65.026703	80706.453125
66.034599	5417855.0
67.0298	408376.6875
76.019096	229746.703125
91.029999	208485.703125
93.045403	53141520.0
93.293297	84083.023438
132.591797	84774.796875
137.0354	3815166.0
201.289505	103055.101562
202.871704	93473.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118803
PEPMASS=137.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Urocanic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118803
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118803
SCANS=2613
50.0033	126035.703125
52.018902	158916.296875
61.6852	48450.421875
64.018898	165022.796875
64.6576	61882.46875
65.014198	649822.8125
66.034599	3864374.0
67.0299	244273.0
76.018997	118793.101562
91.0299	134518.5
93.045403	36259488.0
93.293404	99693.382812
136.891693	66278.289062
137.035507	2423483.0
201.071701	72126.15625
201.290207	103388.703125
202.872299	119617.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118805
PEPMASS=137.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Urocanic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118805
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118805
SCANS=2614
52.967999	9352.209961
69.369102	9572.070312
69.935097	9333.269531
92.798103	12856.0
93.045303	20689840.0
93.293503	12471.459961
95.174698	10791.980469
137.036194	20830.130859
201.073196	14148.280273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118807
PEPMASS=137.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Urocanic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118807
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118807
SCANS=2615
74.794601	43162.550781
78.853203	45612.75
79.771103	37630.949219
82.415001	36729.910156
90.2481	36514.269531
92.037804	39062.121094
92.799301	89846.34375
93.045403	58534208.0
93.292999	79345.296875
102.863998	37726.320312
137.035095	52598.210938
145.293594	42648.300781
173.630905	44036.421875
185.366501	43708.511719
202.871002	61145.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118809
PEPMASS=137.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Urocanic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118809
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118809
SCANS=2616
60.822701	93370.929688
93.045403	35415912.0
93.294098	102530.796875
102.195	91204.132812
109.614098	100014.898438
120.064301	89274.773438
162.128296	108070.796875
189.257904	113016.101562
201.288101	145274.796875
202.874298	179208.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118811
PEPMASS=137.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Urocanic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118811
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118811
SCANS=2617
55.467602	53487.628906
56.754299	50451.839844
63.8643	51288.191406
69.278099	51296.121094
75.375397	49837.941406
77.571899	56853.75
78.202301	50995.5
93.045403	15829210.0
93.293297	55267.371094
108.1894	50235.699219
188.572006	61281.339844
201.071106	89080.632812
201.290405	167003.0
202.872299	150891.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118813
PEPMASS=137.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Urocanic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)/C=C/C(=O)O
INCHI=InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118813
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118813
SCANS=2618
56.071999	22037.789062
60.973598	22955.650391
93.045403	11119920.0
127.756699	26371.990234
152.538895	23444.650391
161.236206	23601.570312
201.288696	44642.070312
202.874298	40856.511719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118816
PEPMASS=154.999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,5-Furandicarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118816
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118816
SCANS=2619
55.0187	24511.199219
57.412701	8838.969727
62.331001	10093.209961
65.003098	66255.132812
65.438797	8032.870117
67.014297	73071.289062
67.0187	1916512.0
67.0233	291481.0
67.025398	81271.3125
68.998001	48816.148438
78.213699	8459.80957
83.007401	62918.011719
83.013603	1932644.0
83.019897	221987.0
83.022797	77210.226562
92.997902	8228.389648
98.655701	9589.44043
109.796097	8221.379883
111.008698	7647782.0
111.018204	595117.3125
111.022301	281850.3125
116.057198	8637.44043
121.9076	8534.480469
154.998505	46538.699219
168.084595	10906.639648
173.498398	21520.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118819
PEPMASS=154.999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,5-Furandicarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118819
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118819
SCANS=2620
55.019001	14004.589844
55.490898	7554.040039
65.002998	63040.039062
65.007202	17704.599609
67.014297	69587.203125
67.0187	1939678.0
67.0233	289246.8125
67.025398	84530.710938
68.998001	47065.800781
73.212502	9893.889648
74.329201	9224.110352
76.221199	7735.790039
83.013603	1996719.0
83.019897	232954.296875
83.022697	74489.03125
85.242897	8141.890137
111.008698	7781808.0
111.018303	601232.0
111.022301	298376.1875
154.998596	47680.410156
168.081802	10023.410156
173.493896	14100.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118821
PEPMASS=154.999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,5-Furandicarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118821
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118821
SCANS=2621
55.018799	21809.220703
62.975399	8301.269531
65.003098	61420.398438
65.007202	15859.169922
67.014297	65189.589844
67.0187	1842542.0
67.0233	274616.5
67.025398	78195.5625
68.998001	40438.289062
83.0075	63718.058594
83.013603	1898016.0
83.019897	221911.90625
83.022697	64098.441406
107.051399	8443.519531
111.008698	7439817.0
111.018303	575954.5
111.022301	265178.0
154.998596	39454.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118824
PEPMASS=154.999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,5-Furandicarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118824
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118824
SCANS=2622
52.649601	7156.990234
53.700901	9185.950195
54.168301	7224.75
55.0191	15734.150391
65.003098	62298.398438
67.014198	53410.730469
67.0187	1637553.0
67.0233	235932.796875
67.025398	67505.398438
68.997902	48502.910156
75.873901	8161.700195
83.013603	1643839.0
83.019897	181667.796875
83.022598	62566.011719
104.684502	8416.549805
111.008598	6620838.0
111.018204	494574.09375
111.022202	244476.0
154.998398	34779.289062
159.328995	7989.97998
185.788696	9329.320312
185.848694	7677.180176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118827
PEPMASS=154.999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,5-Furandicarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118827
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118827
SCANS=2623
57.076401	8641.589844
64.716202	8204.099609
65.003098	37740.839844
66.994598	13156.019531
67.014297	53454.21875
67.0187	1310965.0
67.0233	203553.703125
67.025398	46640.859375
68.997902	38772.25
72.9767	8135.060059
74.908401	7701.240234
83.007301	43751.820312
83.013603	1342851.0
83.019897	162714.703125
83.022697	42459.339844
89.043602	8338.080078
95.178802	7570.080078
97.395897	9665.629883
111.008598	5346576.0
111.018204	422729.0
111.022301	196973.09375
136.1241	9842.530273
138.779495	9994.599609
154.998306	35758.671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118829
PEPMASS=154.999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,5-Furandicarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118829
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118829
SCANS=2624
66.011703	6478.939941
67.0187	203515.09375
67.023201	27535.369141
83.013603	1681902.0
83.019897	188649.09375
83.022697	62902.660156
111.008598	11180280.0
111.018204	847600.6875
111.022202	407824.8125
111.0802	16018.110352
126.576401	6136.839844
138.923706	5773.069824
154.998505	626505.0
155.013794	30941.869141
155.020096	20990.830078
173.518295	16445.820312
178.197006	6235.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118831
PEPMASS=154.999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,5-Furandicarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118831
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118831
SCANS=2625
66.776199	8430.849609
67.0187	330859.8125
67.0233	49786.039062
80.460602	9011.419922
83.007401	81268.640625
83.013603	2484161.0
83.019897	292877.90625
83.022697	86732.523438
104.5961	9353.610352
111.008598	18052190.0
111.018204	1452856.0
111.022301	652800.0
117.975601	9259.05957
154.998398	541047.125
155.013794	27583.029297
206.958496	8701.799805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118833
PEPMASS=154.999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,5-Furandicarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118833
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118833
SCANS=2626
67.0187	285012.6875
67.023201	41380.210938
68.9981	6993.890137
83.007401	69306.976562
83.013603	2219399.0
83.019798	260961.296875
83.022697	76761.742188
111.008598	16590560.0
111.018204	1335187.0
111.022301	586864.3125
112.732597	9298.19043
147.953293	10535.799805
154.998398	148004.796875
156.365005	10549.969727
171.495605	9372.360352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118835
PEPMASS=154.999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,5-Furandicarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118835
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118835
SCANS=2627
54.166199	7933.47998
61.624298	8674.709961
67.0187	197465.09375
67.0233	27868.029297
75.574699	9299.910156
83.007401	52016.800781
83.013603	1582758.0
83.019897	184021.40625
83.022697	53775.890625
93.5159	9460.759766
111.008598	11642710.0
111.018204	897667.8125
111.022301	424567.6875
154.998505	22142.400391
173.519699	19038.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118838
PEPMASS=154.998
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,5-Furandicarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118838
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118838
SCANS=2628
67.0187	136627.296875
67.0233	17919.630859
83.013603	1121003.0
83.019897	127866.601562
83.022697	38314.699219
111.008598	8652680.0
111.018204	654916.875
111.022301	318862.90625
154.998505	16319.400391
156.491501	8517.629883
157.523697	8556.519531
183.285599	10418.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118840
PEPMASS=154.999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,5-Furandicarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118840
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118840
SCANS=2629
53.710999	46496.300781
59.0135	7929228.0
59.0187	211344.203125
64.199303	52383.5
65.002899	149210.703125
67.0186	4589260.0
68.997902	169273.703125
70.209801	39800.988281
76.969704	238247.0
83.013496	3032089.0
89.774002	41210.320312
94.980003	131648.09375
111.008598	18773560.0
154.998993	51569.679688
173.504303	90186.8125
201.287994	74335.203125
202.874207	94748.632812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118842
PEPMASS=154.999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,5-Furandicarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118842
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118842
SCANS=2630
55.0187	140495.296875
59.0135	8938747.0
59.018799	264590.3125
65.003098	196013.0
67.0186	5885786.0
68.9981	219957.40625
76.969704	260443.90625
83.013397	3675802.0
109.130898	119503.796875
111.008499	23012820.0
146.209305	81029.65625
156.465698	93522.5625
201.289307	234589.703125
202.873398	239462.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118845
PEPMASS=154.999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,5-Furandicarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118845
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118845
SCANS=2631
56.2603	72981.78125
59.0135	9583617.0
63.290798	90020.21875
65.003098	218042.796875
67.0186	5734518.0
68.998001	205381.296875
76.969704	276075.09375
83.013496	3689749.0
98.946297	78725.023438
104.508202	77441.953125
111.008499	21687860.0
141.112396	93196.546875
173.504105	165984.09375
178.346497	91258.726562
195.484695	93149.921875
201.072601	100832.203125
201.287903	104212.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118847
PEPMASS=154.999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,5-Furandicarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118847
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118847
SCANS=2632
54.611401	13760.919922
59.0135	800971.625
67.0186	61140.199219
68.834801	13264.370117
83.013397	798383.875
110.686096	47249.261719
111.008499	31982500.0
111.332298	43527.371094
136.990906	91553.632812
154.999603	37621.289062
173.502502	23428.990234
201.070297	17551.199219
201.287903	19434.539062
202.873505	15210.879883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118850
PEPMASS=154.999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,5-Furandicarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1C(=O)O)C(=O)O
INCHI=InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
INCHIAUX=CHTHALBTIRVDBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118850
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118850
SCANS=2633
51.345501	46850.109375
56.980598	53643.890625
59.0135	1037782.0
60.276798	55240.589844
67.0187	141527.59375
83.013496	1368433.0
108.394302	57742.519531
110.686996	153919.203125
111.008499	65675980.0
111.331398	120441.796875
136.991394	103584.5
152.613098	63229.410156
154.999298	74730.65625
155.014297	63609.550781
161.944397	54817.449219
201.289597	144963.203125
202.871796	156489.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118852
PEPMASS=174.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-acetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118852
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118852
SCANS=2634
55.872398	3400.350098
62.557499	3158.659912
86.532898	3707.459961
128.0504	214446.203125
128.062195	13735.160156
130.065994	1317099.0
130.078293	79693.140625
130.083099	44914.371094
142.361801	4130.0
173.497803	8621.330078
174.055603	13647.780273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118854
PEPMASS=174.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-acetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118854
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118854
SCANS=2635
82.181503	3822.800049
100.452698	4790.02002
121.833504	4963.080078
128.050507	205702.90625
128.062302	13587.070312
130.066101	1118646.0
130.078293	68097.648438
130.083099	37631.820312
146.061798	7494.560059
173.495605	12166.360352
174.056198	11714.639648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118856
PEPMASS=174.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-acetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118856
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118856
SCANS=2636
78.527496	3057.439941
113.721298	3581.939941
128.0504	116798.898438
128.062302	9654.709961
130.065994	752903.8125
130.078293	51439.691406
130.083206	26127.429688
130.998199	3460.169922
133.112305	3749.120117
133.638397	3462.340088
134.523102	3634.439941
146.061707	4040.72998
174.056107	10168.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118858
PEPMASS=174.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-acetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118858
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118858
SCANS=2637
54.804199	66528.148438
56.823101	60283.21875
64.275597	63117.191406
128.0504	11069920.0
129.058304	174923.59375
129.658493	180844.296875
130.065994	61516152.0
130.475693	201016.5
146.060898	397258.5
154.451004	75581.828125
161.2323	61018.949219
174.055801	451965.3125
180.031799	75088.6875
201.071106	85372.773438
201.289307	225007.40625
202.872192	223889.40625
206.393799	71060.03125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118860
PEPMASS=174.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-acetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118860
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118860
SCANS=2638
66.7929	71720.6875
79.428902	79605.203125
91.829498	78422.640625
93.819504	77670.5625
111.024399	95805.65625
128.0504	11639820.0
129.057907	111090.203125
129.656494	82872.578125
130.065994	63063488.0
130.476196	91949.421875
146.060501	364322.0
174.055801	573527.8125
201.287994	105659.703125
202.873398	143308.296875
204.805496	98731.476562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118863
PEPMASS=174.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-acetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118863
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118863
SCANS=2639
79.088898	97743.953125
80.353996	78019.320312
83.586197	94486.1875
95.717102	76234.921875
124.237198	86309.4375
128.0504	9858706.0
129.058197	167850.703125
129.657394	124363.601562
130.065994	53391328.0
146.061096	270741.1875
174.055801	360291.1875
201.070999	125162.5
201.287003	245232.203125
202.8741	231304.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118865
PEPMASS=174.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-acetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118865
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118865
SCANS=2640
50.4104	82848.726562
51.440399	67075.101562
51.691601	76532.640625
72.454399	77498.476562
74.780502	77226.78125
77.148201	85653.84375
91.361504	81367.976562
107.423897	84098.171875
128.050598	7572470.0
129.059204	112348.796875
130.066193	39914960.0
146.061295	239235.40625
174.055695	268390.6875
191.450195	85766.28125
197.682693	101124.5
201.070404	126930.398438
201.288605	148943.296875
202.873795	140263.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118867
PEPMASS=174.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-acetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118867
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118867
SCANS=2641
54.606602	8435.919922
57.553299	7147.149902
82.243599	8328.049805
128.0504	3338816.0
129.057999	43483.769531
129.657196	30166.349609
130.065994	16300870.0
130.476593	31458.039062
142.944595	11774.259766
146.060898	138700.703125
174.055695	122514.5
201.288101	15477.379883
202.873398	11598.379883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118869
PEPMASS=174.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-acetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118869
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118869
SCANS=2642
50.244099	31624.150391
50.503502	35671.609375
55.377399	38162.578125
60.827599	40685.660156
128.051102	56363.238281
129.058701	56323.25
129.657898	81145.382812
130.065994	64704192.0
130.476196	88382.28125
131.070496	41124.339844
132.254501	35801.921875
201.072296	42938.140625
201.287506	75431.9375
202.874207	73570.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118872
PEPMASS=174.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-acetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118872
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118872
SCANS=2643
54.5975	60890.238281
60.7229	64475.261719
63.749001	60868.550781
65.033997	61014.570312
65.176201	61637.601562
80.367401	61014.769531
84.670403	60149.28125
130.065994	105999104.0
130.478302	72045.671875
131.070801	83401.523438
140.491196	73311.132812
174.512207	61642.328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118874
PEPMASS=174.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-acetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118874
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118874
SCANS=2644
51.258598	94308.53125
56.2425	114197.5
66.447899	111005.703125
78.633301	90602.046875
101.358704	107080.703125
129.657806	97556.507812
130.065994	85477592.0
135.934494	94104.039062
173.486694	198105.09375
177.301895	88703.679688
202.872498	182846.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118877
PEPMASS=174.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-acetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118877
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118877
SCANS=2645
59.299198	73206.257812
68.793602	78010.9375
80.764702	76605.523438
105.639397	81530.0625
107.299202	87529.242188
130.065994	27829040.0
173.486099	128865.398438
186.597504	110459.0
201.070496	148263.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118879
PEPMASS=174.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indole-3-acetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=O)O
INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118879
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118879
SCANS=2646
58.070599	8762.900391
130.065994	4276664.0
130.475098	8797.459961
139.958893	7857.120117
141.390305	7731.77002
142.944504	27205.169922
201.070099	13993.120117
201.290802	18840.929688
202.870499	20130.810547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118882
PEPMASS=201.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sebacic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118882
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118882
SCANS=2647
57.034302	3756844.0
58.770302	381264.8125
60.588902	419503.8125
67.665199	460954.3125
97.907402	438515.3125
108.829803	442105.1875
111.081398	4325620.0
137.097107	2346056.0
139.112701	108423696.0
139.126297	5731331.0
139.131393	3454090.0
157.123199	1490996.0
183.102493	30906100.0
201.113297	124460000.0
201.136093	4298592.0
201.145599	3400932.0
202.116592	9321101.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118884
PEPMASS=201.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sebacic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118884
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118884
SCANS=2648
53.728901	539303.875
57.034302	4901033.0
59.543999	576512.375
111.081497	5241478.0
112.163696	633107.875
132.911499	556461.1875
137.096893	2288775.0
139.112701	114325104.0
139.126205	6602534.0
139.1315	3860054.0
157.123795	1335829.0
178.144501	555227.625
183.102493	33992448.0
201.113297	124085400.0
201.1362	4296096.0
201.145493	4009270.0
202.116394	10227410.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118886
PEPMASS=201.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sebacic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118886
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118886
SCANS=2649
53.554298	537903.625
55.124699	661842.8125
56.715599	490780.0
57.034302	4257958.0
64.526199	577188.0
102.939903	533227.625
111.081398	4504263.0
111.760101	540755.125
131.417206	583723.0
137.096893	2379006.0
139.112701	101134200.0
139.126297	5387659.0
139.131393	3506879.0
157.123306	1515050.0
162.903107	611881.8125
168.803604	618568.625
183.102493	29976320.0
201.113297	109347400.0
201.1362	4211131.0
201.145401	3343671.0
202.116302	9969480.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118888
PEPMASS=201.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sebacic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118888
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118888
SCANS=2650
57.034401	3958756.0
73.458199	719073.3125
111.081398	3612632.0
132.112106	617625.5
137.097	2432774.0
139.112701	101001600.0
139.126297	5591514.0
139.131393	3213357.0
157.124207	1546175.0
183.1026	28151170.0
201.113297	109273800.0
201.136307	3786328.0
201.145493	3126683.0
202.116394	8673905.0
205.597794	610952.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118891
PEPMASS=201.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sebacic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118891
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118891
SCANS=2651
50.2869	387985.90625
55.707802	350272.40625
57.034302	2877202.0
69.0345	403783.0
71.050201	475740.6875
71.801804	426667.6875
84.704498	364315.5
85.906403	435600.8125
111.081497	2460601.0
117.470901	444762.1875
137.097198	1575844.0
139.112701	63041180.0
139.126297	3510394.0
139.1315	2003315.0
139.585205	447098.8125
157.124207	847381.0
183.1026	19916540.0
196.348495	405731.90625
201.113297	76483856.0
201.136307	2845900.0
201.145294	2368126.0
202.116394	5479401.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118894
PEPMASS=201.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sebacic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118894
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118894
SCANS=2652
54.730499	373870.3125
56.481602	345735.3125
58.3255	440019.3125
69.369797	412524.3125
70.374603	391128.1875
86.6446	348273.8125
111.081596	905558.1875
139.112701	340743296.0
139.126205	18672750.0
139.131393	12412510.0
157.123398	1598547.0
166.473099	384871.59375
173.517303	677989.8125
177.5867	349601.6875
179.9216	416948.90625
183.102493	68283024.0
183.123001	2381046.0
183.131393	1843251.0
201.113297	21333750.0
201.135498	713472.875
202.116501	8328057.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118896
PEPMASS=201.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sebacic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118896
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118896
SCANS=2653
51.517399	641132.1875
53.7267	754791.5
55.198002	626910.8125
65.037697	571343.875
75.399803	596562.125
77.502998	582956.625
111.081902	1413619.0
139.112701	337425984.0
139.126297	17847890.0
139.131393	11294660.0
157.123795	1557255.0
183.102493	57547632.0
201.113297	18137630.0
202.116302	10831440.0
209.582901	705580.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118898
PEPMASS=201.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sebacic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118898
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118898
SCANS=2654
53.9188	548733.6875
57.888599	543087.1875
65.801598	543542.875
75.6688	560608.6875
86.022499	707514.3125
111.081902	669943.3125
139.112701	239768800.0
139.126205	13075960.0
139.131393	8708979.0
157.123993	1398482.0
178.693604	614166.3125
183.102493	40130872.0
201.113297	11290850.0
202.116302	6343584.0
202.138504	770209.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118925
PEPMASS=201.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sebacic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118925
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118925
SCANS=2655
51.282501	327879.0
92.770103	395553.09375
139.112198	126019800.0
157.123093	439551.6875
183.102402	20689150.0
201.113098	6514799.0
202.117004	1835171.0
209.214905	405953.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118928
PEPMASS=201.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sebacic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118928
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118928
SCANS=2656
52.441101	128881.898438
95.232597	136025.296875
100.278297	141046.5
139.112701	35416260.0
139.126297	1943495.0
139.131393	1177382.0
183.102493	6048330.0
185.960693	146276.296875
194.363297	136080.90625
201.113297	1967424.0
202.117294	308157.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118930
PEPMASS=201.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sebacic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118930
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118930
SCANS=2657
57.034599	4343825.0
58.457199	214116.40625
59.883801	212629.59375
61.709099	209203.0
64.110703	236557.203125
69.034599	354261.09375
71.050499	373805.8125
80.027	261131.0
81.319801	212745.296875
81.908699	222701.40625
83.050301	525371.5
105.348396	244130.703125
105.9944	223339.40625
111.081802	4233187.0
137.097397	1462021.0
139.1129	74308000.0
140.552704	247771.796875
157.123596	1241791.0
173.484497	431245.40625
183.1026	50310000.0
201.113403	78058072.0
201.289795	533977.875
202.114594	6884466.0
202.873306	432759.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118932
PEPMASS=201.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sebacic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118932
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118932
SCANS=2658
57.034401	4222213.0
69.0345	342882.8125
71.050102	419775.3125
80.026604	523984.8125
83.050301	576497.625
111.074203	431365.3125
111.081497	4158490.0
137.097107	2527589.0
139.112701	84839192.0
157.123505	1694956.0
159.599701	343592.3125
183.102493	53224200.0
195.274094	278994.09375
201.113297	88752256.0
201.286407	605308.0
202.114899	10599230.0
202.874893	698893.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118935
PEPMASS=201.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sebacic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118935
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118935
SCANS=2659
57.034401	5179538.0
69.034599	608684.3125
71.050102	579898.6875
73.226303	375587.90625
80.026604	425508.40625
83.050003	542110.5
88.697899	319835.90625
111.081398	5287943.0
130.242996	315217.3125
137.097107	2317634.0
139.112701	94828312.0
157.123398	1631615.0
173.502899	595140.875
183.102493	63411248.0
201.113297	101489000.0
201.286896	811667.375
202.115005	11238050.0
202.875305	923542.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118938
PEPMASS=201.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sebacic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118938
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118938
SCANS=2660
57.034401	3466649.0
66.885201	297599.5
69.034302	435665.5
71.050201	423169.6875
83.050201	664201.6875
93.0326	298880.8125
102.430801	315834.40625
108.862503	386906.5
111.081497	3280570.0
137.097107	1975695.0
139.112701	74799456.0
157.123505	998474.625
183.102493	46133408.0
194.582794	340557.40625
201.113297	76768920.0
201.2892	348200.5
202.114594	12450550.0
202.872696	440420.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118941
PEPMASS=201.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sebacic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118941
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118941
SCANS=2661
57.034302	3606516.0
62.516899	245677.703125
63.5905	328334.8125
63.678299	285060.1875
69.034401	339391.90625
72.718399	269642.6875
88.795998	271816.3125
111.081398	2691013.0
132.732895	268191.1875
137.097107	1555539.0
139.112701	62195300.0
157.123703	1020532.0
183.102493	39988160.0
196.576706	345486.40625
201.113297	63090832.0
201.291702	438354.1875
202.114304	8550358.0
202.869904	538908.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118943
PEPMASS=201.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sebacic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118943
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118943
SCANS=2662
51.0863	134249.703125
57.748501	138894.703125
62.694599	125085.5
81.698898	151457.40625
111.081398	901111.125
123.8209	162742.40625
127.309601	182879.59375
138.661804	339606.09375
139.112701	243105408.0
139.565903	325593.59375
154.099792	152529.796875
157.123306	972228.625
183.102402	103253104.0
192.975693	170893.203125
196.310593	170150.90625
201.113297	12282330.0
201.289093	217288.796875
202.114899	5646903.0
202.873795	182532.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118945
PEPMASS=201.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sebacic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118945
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118945
SCANS=2663
53.9272	330873.6875
68.988701	304211.8125
71.897202	335173.8125
94.145699	312218.59375
104.393898	311958.3125
111.081398	706055.8125
139.112701	264439696.0
157.123901	1121065.0
183.102493	121908096.0
201.113297	14363100.0
202.114899	13340290.0
202.872101	445014.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118947
PEPMASS=201.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sebacic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118947
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118947
SCANS=2664
72.771698	437415.8125
111.081902	464409.90625
138.661407	479629.59375
139.112701	222366800.0
139.567505	353367.40625
157.123596	798615.375
182.419296	431730.5
183.102402	104162896.0
201.069305	388499.5
201.113297	12180200.0
201.287903	1044502.0
202.114502	12329290.0
202.8741	928312.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118950
PEPMASS=201.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sebacic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCCC(=O)O
INCHI=InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
INCHIAUX=CXMXRPHRNRROMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118950
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118950
SCANS=2665
56.681198	254915.796875
77.544899	263400.0
105.4701	284466.0
139.113007	121232000.0
152.564301	259796.796875
157.123199	657334.0
183.1026	53205300.0
201.113403	7373328.0
202.872101	344678.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118952
PEPMASS=228.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amiloride - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118952
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118952
SCANS=2666
65.010002	268302.59375
65.014297	7385357.0
65.0187	1168356.0
65.020699	298162.3125
65.998703	58568.28125
66.009499	1914768.0
66.014	307761.1875
67.577599	44180.320312
90.009499	548495.125
106.004501	182348.90625
107.036201	502211.0
108.020203	5571814.0
108.029404	455870.0
108.033401	176233.796875
133.015594	58893.308594
143.012894	9071139.0
143.026901	460351.6875
143.032501	341499.8125
144.807297	51188.460938
150.042099	358638.09375
168.007996	201379.0
168.992294	1074313.0
169.018097	57443.800781
186.018799	5961496.0
186.0392	283666.0
187.003799	63684.070312
211.014297	496542.09375
228.040894	3474917.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118954
PEPMASS=228.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amiloride - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118954
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118954
SCANS=2667
59.055	60076.75
65.014297	7871752.0
65.0187	1240173.0
65.020699	285006.59375
65.998703	75088.84375
66.009499	2015761.0
66.014	288791.1875
75.251099	62750.300781
88.791	60416.519531
90.009598	493559.3125
92.923103	65166.421875
101.6371	56792.320312
106.004501	221899.5
107.036102	589825.125
108.020203	5428775.0
108.029404	432293.90625
109.112999	60982.339844
124.386703	67374.679688
133.016205	82998.320312
143.012894	9775943.0
143.026794	506448.6875
143.032501	343243.09375
150.042007	423090.90625
168.007797	214050.796875
168.992203	1245001.0
186.018799	6362552.0
186.038803	260868.09375
186.047806	201074.5
192.122299	68312.632812
210.512207	64794.679688
211.014099	409927.59375
228.040802	3417626.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118957
PEPMASS=228.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amiloride - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118957
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118957
SCANS=2668
51.963402	66862.15625
52.344101	73016.132812
60.4613	78623.539062
65.014297	6844257.0
65.0186	1077105.0
65.020699	305912.6875
66.009499	1913557.0
67.751602	77237.882812
89.846497	72332.210938
90.009499	490768.3125
96.016098	86974.078125
101.190804	62409.71875
103.812103	68663.203125
106.004799	194104.40625
107.036102	554298.625
108.020103	5746483.0
108.029297	454101.09375
143.012894	8725064.0
143.026794	439014.40625
143.032501	366380.0
150.042007	441741.6875
156.578598	79848.671875
160.171799	72192.40625
168.008606	194087.40625
168.992203	846651.625
173.518005	136387.203125
176.708206	74384.570312
186.018707	5436142.0
186.038696	223036.09375
211.014206	447483.6875
228.040802	3435031.0
228.067596	135631.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118960
PEPMASS=228.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amiloride - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118960
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118960
SCANS=2669
54.5308	63503.839844
56.871899	60832.980469
65.014297	5190569.0
65.0187	812943.625
65.020699	227978.796875
65.998596	61255.210938
66.009499	1240511.0
66.014	193212.40625
66.119698	53183.109375
90.009399	248194.59375
106.0047	97357.90625
107.036201	312067.90625
108.020203	3918752.0
108.029297	315432.90625
141.100098	72688.898438
143.012894	5876304.0
143.026794	303399.1875
143.032104	197436.0
150.041901	219993.796875
164.119507	57510.871094
168.008499	200681.203125
168.992203	705817.5
173.497696	149711.59375
186.018799	4136226.0
186.038803	169851.296875
191.767197	63791.859375
211.014008	234593.203125
228.040894	2318595.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118962
PEPMASS=228.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amiloride - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118962
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118962
SCANS=2670
50.346199	50834.441406
57.401798	51917.96875
65.014297	3740823.0
65.0187	566307.875
65.020798	144345.296875
65.748398	46901.570312
66.009499	1112269.0
66.014	165918.5
71.365799	53931.699219
83.315804	47795.449219
90.009598	250390.5
106.005302	90234.398438
107.036201	251819.09375
108.020203	2885795.0
108.029297	249133.40625
133.016098	73140.132812
143.012894	4372071.0
143.026993	224968.5
150.042099	193498.40625
159.184402	50720.671875
168.007996	92084.976562
168.992294	441394.8125
185.281494	48278.320312
186.018799	3210136.0
186.038895	160411.5
197.269501	49882.878906
211.014297	174758.09375
228.040802	1884230.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118964
PEPMASS=228.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amiloride - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118964
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118964
SCANS=2671
65.014801	27396.429688
66.0103	7644.959961
107.036301	26257.400391
108.0205	24531.320312
118.981697	4445.27002
143.012802	6238510.0
143.026794	341433.3125
143.032394	215745.90625
150.042099	13915.280273
168.007996	24985.800781
168.992294	44566.199219
186.0186	5920285.0
186.038803	248560.296875
186.047501	189226.203125
211.014099	795992.1875
211.039001	26918.759766
211.049301	21284.679688
228.040695	2294727.0
228.068207	72741.210938
228.079803	60211.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118966
PEPMASS=228.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amiloride - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118966
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118966
SCANS=2672
57.8158	64763.550781
114.378502	71007.460938
116.601097	70557.773438
143.012894	12406530.0
143.026901	634033.375
143.032501	412222.59375
173.518494	156010.296875
186.018707	11742490.0
186.038895	473125.3125
186.047607	368572.8125
211.014099	1498215.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118968
PEPMASS=228.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amiloride - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118968
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118968
SCANS=2673
64.739998	71083.617188
66.345001	73343.09375
93.388702	72491.210938
132.471497	74045.492188
143.012695	6499710.0
173.514206	207343.703125
186.0186	6842529.0
211.014206	879502.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118970
PEPMASS=228.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amiloride - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118970
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118970
SCANS=2674
69.809303	37183.019531
72.786697	39952.679688
103.8769	44144.058594
124.089203	39864.941406
137.849792	41273.289062
143.012894	1310262.0
173.497894	111025.296875
186.018707	1129270.0
211.014206	115659.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118972
PEPMASS=228.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amiloride - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118972
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118972
SCANS=2675
55.516602	187561.5
56.939899	186013.296875
63.248199	192786.09375
65.014397	51741632.0
65.197403	185275.90625
65.998497	699912.6875
66.009697	12817080.0
69.009499	165254.703125
78.009499	279171.1875
80.025497	179817.0
90.009697	3744812.0
105.723602	203973.59375
106.004501	1076913.0
107.0364	3515943.0
108.020401	31283760.0
133.015503	320298.1875
143.013	40879740.0
150.042206	2000494.0
168.008408	1851947.0
168.992096	4503483.0
186.018707	36212688.0
190.814102	178004.296875
211.014206	1943915.0
228.040405	14488600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118974
PEPMASS=228.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amiloride - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118974
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118974
SCANS=2676
65.014297	54599980.0
65.998497	496866.6875
66.009598	12939730.0
78.009102	320022.6875
84.020203	272740.0
90.009598	4021384.0
106.004601	1337944.0
107.036201	3856557.0
108.020302	36019408.0
119.900703	223089.296875
133.015701	592247.625
143.012894	43859840.0
150.042007	2353918.0
161.557297	235890.796875
168.008499	1748082.0
168.992203	5948062.0
170.850906	323576.09375
186.018707	42530472.0
201.071106	431488.5
201.289001	350446.1875
202.873505	513335.6875
211.014297	2189957.0
228.040497	15245070.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118976
PEPMASS=228.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amiloride - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118976
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118976
SCANS=2677
53.6469	228779.40625
64.006798	290081.8125
65.014503	52292408.0
65.998596	445207.6875
66.009697	12164500.0
76.097298	239988.5
87.835297	256538.0
90.009804	3151042.0
106.004799	1232361.0
107.0364	3523450.0
108.020401	33910240.0
133.015793	512622.5
143.012894	45899448.0
150.042099	2507293.0
168.008301	1929673.0
168.992203	6599587.0
186.018707	45007552.0
201.069901	331929.90625
201.289505	551694.1875
202.873795	676895.875
210.644897	273352.3125
211.013901	2515126.0
228.040405	18651240.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118979
PEPMASS=228.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amiloride - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118979
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118979
SCANS=2678
56.0177	255420.0
61.1194	266111.59375
64.006897	302172.6875
65.014297	40005552.0
66.009598	9398651.0
84.020401	246351.703125
90.009499	3017644.0
106.004799	869908.6875
107.036301	2989072.0
107.891701	273958.3125
108.020302	25668010.0
119.974297	234742.5
133.015793	482896.3125
143.012894	34829760.0
150.041901	2013515.0
168.008194	1394202.0
168.992096	3947996.0
186.018707	33391060.0
201.071106	424918.8125
202.872101	406237.1875
211.014099	2294922.0
211.646103	328700.1875
228.040497	13601620.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118981
PEPMASS=228.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amiloride - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118981
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118981
SCANS=2679
60.008701	234000.59375
65.014297	21884600.0
65.998596	225683.09375
66.009598	5163764.0
74.024696	246720.296875
90.009598	1356642.0
100.174004	212656.0
106.004501	632556.375
107.036301	1590388.0
108.020203	14213400.0
143.012802	18420240.0
150.041901	936803.875
168.008102	632070.3125
168.992096	2312334.0
186.0186	16704300.0
201.287994	531672.625
202.873398	509776.90625
211.014099	1016962.0
213.6996	228661.0
228.040497	6178496.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118983
PEPMASS=228.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amiloride - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118983
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118983
SCANS=2680
62.487598	8874.669922
65.0149	23166.970703
73.190201	6938.549805
82.719704	7965.459961
84.020203	53195.320312
95.7089	9165.129883
107.036499	38394.289062
108.021004	24084.150391
142.543793	24664.039062
143.012894	11168780.0
143.484207	26014.300781
150.042206	23720.859375
168.007904	33948.660156
168.992294	57548.539062
185.323196	33262.761719
186.0186	15447080.0
186.718094	32951.320312
192.066498	166132.796875
201.292007	15889.660156
202.872299	15358.889648
211.014008	1420698.0
228.040497	1162229.0
228.060501	15935.599609
229.042099	271797.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118986
PEPMASS=228.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amiloride - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
INCHI=InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
INCHIAUX=XSDQTOBWRPYKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118986
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118986
SCANS=2681
65.014702	17630.570312
84.020103	46885.089844
107.036201	22758.970703
108.0205	19802.789062
119.471703	8816.969727
142.541397	13786.769531
143.012802	8858706.0
143.487198	14629.19043
168.007904	17165.089844
168.992294	50238.628906
173.502197	10285.30957
185.208801	7768.72998
185.318604	17320.480469
186.018494	12266660.0
186.721695	23674.080078
192.066498	218416.296875
201.285004	10530.019531
202.874695	15468.490234
211.014008	1108476.0
228.040497	50555.628906
229.042206	220282.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118988
PEPMASS=243.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=biotin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118988
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118988
SCANS=2682
50.8867	29927.320312
52.0191	85638.5
52.021599	31267.539062
55.5121	28102.339844
55.563801	31686.740234
59.013901	66390.90625
59.024899	125311.203125
59.028198	61332.648438
68.014198	41201.230469
68.0504	292200.8125
68.054901	41500.648438
71.991096	160561.40625
72.999298	36326.949219
74.006798	448243.6875
74.011803	49177.339844
78.2071	28649.419922
83.0252	42464.339844
95.024902	366086.3125
97.0411	59864.820312
103.058403	196963.296875
111.044502	26677.140625
111.056099	95366.390625
120.082497	46057.941406
122.097298	794495.8125
130.069794	99527.148438
136.077194	45972.738281
139.058594	382419.0
140.072006	29311.240234
148.077393	44091.078125
153.103104	159474.90625
154.087204	106039.296875
156.085098	660128.3125
165.103104	400120.8125
166.087296	2473756.0
166.104599	110438.5
173.517899	160235.0
179.083694	53019.410156
191.083694	51847.859375
197.093597	164865.703125
199.091095	607407.375
200.075104	3043137.0
200.107697	80763.226562
209.093201	508728.1875
243.080994	10691880.0
243.110794	332138.09375
243.124496	313633.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118990
PEPMASS=243.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=biotin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118990
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118990
SCANS=2683
55.852798	110130.398438
68.050499	259690.90625
68.054199	125391.0
71.991501	223143.203125
74.006798	422101.90625
95.024803	288041.3125
97.040802	142003.296875
102.808502	111070.796875
103.059303	273672.0
122.097298	737544.625
128.718506	104808.296875
130.069794	206717.0
139.058502	514582.1875
153.103806	268035.1875
154.088593	149722.203125
156.0849	836117.8125
165.102997	384198.0
166.087204	2496911.0
169.797302	113244.796875
190.644806	103342.398438
193.338303	111114.703125
197.094406	170523.703125
199.090897	633374.875
200.074997	3312710.0
206.164795	108188.703125
206.187302	117911.703125
209.093094	363666.6875
243.080795	11685800.0
243.1241	338881.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118993
PEPMASS=243.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=biotin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118993
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118993
SCANS=2684
50.823502	7942.169922
51.8834	7743.0
52.019001	46847.101562
52.022099	13460.139648
59.013599	57971.429688
59.0172	19043.980469
59.024899	54095.019531
59.0285	14814.639648
61.7976	8917.040039
63.124699	8078.830078
68.013901	48670.589844
68.0504	222674.09375
68.055099	33817.179688
71.991096	132289.203125
72.998901	42778.378906
74.006699	341736.09375
74.012001	44162.578125
75.027298	8813.75
82.017097	21973.189453
82.0662	16010.900391
83.025002	24730.460938
85.011803	17561.320312
94.066597	18865.089844
95.024902	213093.796875
95.032402	14141.910156
95.050301	11768.450195
96.0821	13634.55957
97.040398	60568.160156
97.065598	30937.560547
101.042603	10222.129883
103.058502	129431.601562
105.070999	13305.759766
107.230003	7379.830078
108.082497	10991.129883
109.041	14513.459961
111.044998	28133.369141
111.056297	66050.476562
115.058899	9456.089844
120.082802	12827.540039
122.097298	551455.8125
122.1082	36681.210938
123.056999	21503.130859
124.077003	16042.410156
130.069504	78094.78125
136.076508	21754.800781
137.072205	11611.849609
139.058594	255305.59375
139.072006	15167.280273
140.072403	14093.349609
148.077499	22160.449219
151.088898	14493.870117
152.072998	9847.719727
152.085602	8616.290039
153.103104	87614.59375
154.087204	67858.34375
156.085098	535238.625
165.103302	301659.8125
166.087296	1582206.0
166.104507	71628.039062
166.111893	55280.390625
179.082703	40490.351562
191.082794	40652.039062
191.100296	8596.679688
197.093307	140727.59375
199.091095	410561.59375
200.074997	2095629.0
200.097595	77775.890625
200.107697	63346.390625
209.093201	349864.90625
241.509003	9668.419922
243.080902	7366178.0
243.124405	211666.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118995
PEPMASS=243.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=biotin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118995
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118995
SCANS=2685
52.0191	54636.671875
53.718201	8706.730469
58.995998	10452.879883
59.013699	59883.109375
59.024899	58546.730469
59.0285	17839.810547
66.035004	11735.950195
68.013901	50476.050781
68.0504	218325.90625
68.055	31572.789062
71.991096	125573.796875
71.996201	17481.390625
72.003799	10384.900391
72.998901	33951.808594
74.006699	341802.40625
74.0121	45008.550781
82.017502	16872.449219
82.066597	10806.830078
83.025002	30854.740234
83.030098	9794.370117
84.004097	7894.259766
85.011597	26651.539062
85.016899	8058.120117
87.116699	8599.370117
94.066498	16415.869141
95.024902	224458.296875
95.032303	17565.759766
95.050499	15787.429688
96.0457	16191.759766
96.082497	13075.620117
97.040497	61212.78125
97.065697	31601.550781
101.043602	9963.519531
103.058502	141130.5
108.0457	9680.530273
108.082802	8365.089844
111.045403	33576.261719
111.056297	75460.492188
113.044197	8716.839844
120.082603	16685.580078
122.097397	585309.125
122.1082	41082.101562
123.0569	12814.509766
124.077499	19634.529297
130.069397	77473.203125
136.077103	14494.179688
139.058594	278946.1875
139.072006	18526.869141
140.072006	11344.0
148.076706	26055.060547
152.072693	15692.910156
153.103195	122692.203125
154.087296	85016.0625
156.049393	12777.780273
156.085098	514288.40625
156.100998	25014.869141
165.103302	299406.0
166.087296	1640852.0
166.104599	77780.28125
166.111694	49011.230469
170.082703	9104.889648
179.082794	42165.621094
183.049606	10646.860352
191.083099	49438.929688
197.093201	131779.0
199.091095	411375.40625
200.074997	2133111.0
200.097702	79052.976562
200.107697	66202.140625
209.093201	315006.3125
209.128799	10266.040039
225.071701	13977.280273
243.080902	7375444.0
243.124496	215891.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118997
PEPMASS=243.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=biotin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118997
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118997
SCANS=2686
52.0191	51218.570312
52.022099	19078.990234
58.996201	12274.200195
59.013599	48517.53125
59.024899	48807.25
66.035103	10742.129883
68.013901	48928.109375
68.0504	190251.203125
68.055099	26642.080078
71.991096	110767.296875
72.003998	9766.339844
72.999001	22808.320312
74.006699	304113.59375
74.012001	37703.449219
82.017403	17946.960938
83.025002	17626.740234
85.011803	13230.549805
94.066704	11905.870117
95.024902	197908.796875
95.032204	15937.629883
95.049301	8771.230469
96.082199	11873.599609
97.040604	58527.480469
97.065697	28760.240234
101.043404	9972.709961
103.058502	122230.296875
108.082901	8634.240234
110.396896	9349.400391
111.045097	24019.289062
111.056297	68397.703125
120.082802	17657.119141
122.097298	518758.5
122.108299	32179.830078
124.077698	15335.480469
130.069504	65103.46875
136.076508	24741.630859
139.058594	239429.09375
140.072495	10957.759766
148.076599	25686.279297
152.072006	9426.679688
153.103195	102785.398438
154.087097	81572.726562
155.835602	9087.30957
156.047897	14432.55957
156.085098	467002.0
165.103195	263705.1875
166.087296	1431675.0
166.104507	63493.101562
166.111893	46327.460938
173.498001	18502.390625
179.082306	31035.759766
185.3246	8345.639648
191.082596	46199.300781
197.093201	120375.703125
199.091003	379674.0
200.074997	1991415.0
200.097702	74605.476562
200.107407	58485.21875
209.093201	298378.59375
225.071396	15244.019531
243.080902	6925818.0
243.124298	199665.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006118999
PEPMASS=243.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=biotin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006118999
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006118999
SCANS=2687
68.050499	41417.421875
71.991096	89738.171875
71.996101	21002.439453
74.006798	232577.59375
74.012001	26587.759766
97.040497	87745.859375
99.093102	8432.759766
104.789597	8124.839844
109.040901	15854.360352
111.045097	146227.40625
111.056198	65358.839844
120.082001	24106.419922
122.097397	849103.0
122.108299	54296.238281
122.113098	31790.230469
139.058594	37088.550781
140.072098	8903.990234
148.076706	98781.492188
151.088394	13980.700195
156.048798	114643.398438
156.085098	402789.5
165.103302	2094115.0
165.120605	91812.65625
165.127808	59040.328125
166.087296	6061379.0
166.104507	266613.40625
166.112	198164.5
179.082993	22597.619141
182.066193	14115.660156
183.0495	19210.419922
183.114899	17546.419922
191.082703	300900.90625
192.0681	11324.459961
197.093399	217564.40625
199.091095	5625939.0
199.1138	203837.5
199.123703	168485.5
200.074997	9932344.0
200.097702	355129.8125
200.107803	312267.09375
209.093307	2560549.0
209.128799	67933.429688
225.070496	94641.75
226.054306	15355.769531
243.080994	4248174.0
243.124802	123083.796875
244.085297	18068.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119001
PEPMASS=243.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=biotin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119001
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119001
SCANS=2688
68.050499	32215.810547
71.057899	7856.370117
71.991096	61102.488281
71.9963	13820.349609
74.006798	181376.59375
74.012001	20191.160156
91.166298	8940.669922
95.025101	9068.299805
97.040497	56725.679688
109.041801	9635.139648
111.045097	92099.382812
111.056099	43390.511719
120.0821	13877.709961
122.097298	524213.1875
122.1082	35737.980469
124.077698	9424.0
139.058594	22590.410156
148.076797	66826.046875
151.088806	11156.099609
156.048904	71897.882812
156.085098	229110.296875
165.103302	1373182.0
165.120697	60617.320312
165.127502	42421.398438
166.087204	4032867.0
166.104599	186157.59375
166.111801	126141.203125
173.517395	15273.200195
174.957306	13408.80957
179.083603	12476.009766
181.088394	12459.94043
182.065094	15465.169922
191.082596	199353.09375
192.0672	24130.679688
197.093307	133531.796875
199.091003	3680204.0
199.113907	130657.5
199.123505	106421.703125
200.074997	6749768.0
200.097794	256869.796875
200.107605	197653.796875
207.744095	8077.870117
209.093201	1660118.0
209.128494	47274.660156
211.060898	8788.169922
225.071106	73824.859375
243.080902	222438.5
244.085403	10831.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119003
PEPMASS=243.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=biotin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119003
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119003
SCANS=2689
52.019199	169759.40625
59.013699	216418.296875
59.024799	172105.296875
65.965103	65302.0
67.957199	71016.21875
68.014397	181588.203125
68.0504	637153.375
71.991302	345355.59375
74.003197	74534.789062
74.006798	999520.3125
75.585197	70103.632812
83.024902	116379.898438
95.019699	68037.789062
95.024803	664036.375
96.080902	73180.773438
97.040497	169739.40625
97.065697	85862.1875
100.8489	67607.59375
103.058601	350441.6875
105.444	94894.296875
111.045502	72794.976562
111.056396	227763.5
122.088303	117783.101562
122.097397	1680340.0
127.4757	81229.53125
128.055405	82931.140625
130.069595	235929.59375
139.058395	653750.6875
142.155304	79666.546875
152.5168	88529.59375
153.103897	257739.40625
154.087997	162989.90625
156.085297	1177703.0
165.103302	796947.625
166.087296	4653994.0
173.504395	149180.796875
191.082108	134788.703125
197.093094	392824.90625
199.091095	1018163.0
200.075195	7425138.0
201.079697	95967.898438
201.291199	167792.796875
202.871399	207384.0
209.093307	925069.125
243.080795	21700430.0
244.083496	213507.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119005
PEPMASS=243.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=biotin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119005
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119005
SCANS=2690
59.013699	236634.703125
59.025002	214532.296875
64.663597	103228.5
68.050598	643002.8125
71.991203	275131.1875
72.9991	105123.101562
74.007004	1015962.0
95.019203	117126.398438
95.025101	739551.8125
96.749901	88733.882812
97.040802	134888.796875
103.058899	363435.5
111.057098	199144.203125
122.097603	1855596.0
129.771805	105634.796875
130.070297	141584.90625
131.807602	121903.601562
139.058701	731957.6875
153.102798	183690.796875
154.087494	162956.5
156.085495	1446164.0
165.1035	980116.125
166.087494	5834399.0
179.082397	123219.296875
191.080704	93576.84375
197.093201	364756.6875
199.091293	1501735.0
200.075195	10021240.0
201.291595	252778.90625
202.871704	237540.796875
209.093094	1296284.0
243.080597	28755060.0
243.309494	109112.296875
244.083893	210801.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119007
PEPMASS=243.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=biotin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119007
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119007
SCANS=2691
50.904099	120574.101562
52.0191	193127.59375
59.013802	203866.796875
59.025002	151158.796875
66.916901	118496.601562
68.050499	631640.5
71.991203	380159.40625
74.007004	1061591.0
76.601898	99346.601562
78.505798	98697.203125
82.016998	99423.28125
95.025002	636296.1875
97.040703	187970.0
103.058502	355969.8125
111.056099	194609.703125
122.097603	1761287.0
130.069595	181504.296875
132.208603	142820.203125
139.058701	637451.375
139.905594	97939.703125
153.103195	242907.5
154.087494	328343.09375
156.085495	1398289.0
164.167297	108292.398438
165.103394	911906.3125
166.087494	5216659.0
179.082703	148262.203125
191.081299	134695.296875
197.093201	393975.59375
199.091095	1331229.0
200.075195	8669325.0
201.288498	352065.59375
202.873993	303738.1875
209.093307	1018058.0
243.080597	24833640.0
244.084198	273788.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119010
PEPMASS=243.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=biotin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119010
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119010
SCANS=2692
51.987801	112320.5
52.019199	107886.898438
53.6474	101412.296875
59.013699	176193.09375
59.025101	221294.40625
62.193199	105330.601562
68.014198	166520.09375
68.0504	669149.875
71.991203	310511.59375
74.006897	999470.5
93.071899	101765.296875
95.025002	608727.1875
97.040199	178281.90625
97.065498	155444.09375
103.0588	433964.8125
111.056	102026.398438
122.097603	1821706.0
130.070007	205833.796875
139.058701	623404.3125
153.103195	291179.59375
156.085297	1397103.0
159.907501	117057.796875
165.103195	737970.0
166.087402	4824275.0
179.083099	142831.5
197.093201	425748.09375
198.666306	103091.898438
199.090897	1225585.0
200.075195	8243848.0
201.288101	227693.09375
202.873306	291500.6875
209.093201	1117323.0
243.080704	22671580.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119012
PEPMASS=243.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=biotin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119012
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119012
SCANS=2693
51.5294	90510.609375
58.566299	69398.226562
65.417397	93081.710938
68.050499	522323.6875
71.991302	209980.796875
72.999001	83136.242188
74.006897	760243.3125
91.588799	86814.5625
95.024902	445694.90625
103.058701	283317.09375
108.021797	75660.296875
111.056396	115749.898438
122.097504	1224889.0
130.069199	167685.0
137.813507	77640.40625
139.058701	441953.1875
153.102493	229483.09375
156.085297	870016.625
165.103607	600137.3125
166.087494	3285360.0
173.5065	173026.09375
179.082703	96726.671875
197.093796	246655.0
199.091202	905742.6875
200.075195	5749938.0
200.323593	76085.8125
201.292801	85501.6875
209.093307	655027.8125
243.080704	15570280.0
244.083694	117320.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119014
PEPMASS=243.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=biotin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119014
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119014
SCANS=2694
71.991096	95605.15625
74.006798	563874.875
97.040199	122350.703125
111.044998	277126.1875
111.056396	90257.398438
122.097504	557208.875
139.057693	38446.140625
145.909195	32763.570312
148.077103	126814.203125
156.048798	139765.796875
156.085205	430671.5
164.6465	28910.869141
165.103302	3338915.0
166.087296	9372696.0
167.090698	70403.953125
173.483093	64384.898438
183.049194	38505.390625
191.082703	463403.0
192.066605	87440.273438
197.093307	360054.59375
199.091202	10955070.0
200.075104	20102290.0
200.8582	29266.089844
201.077698	90808.617188
201.289993	90075.101562
202.871994	83350.039062
209.093307	4786889.0
225.070404	193037.09375
226.054199	61376.699219
243.079803	38314.558594
244.083801	181523.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119016
PEPMASS=243.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=biotin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119016
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119016
SCANS=2695
68.035599	99874.773438
71.991203	264675.0
74.006798	1060346.0
84.896103	86566.65625
97.040199	272570.3125
110.7397	87193.796875
111.045097	488193.5
111.055496	97214.460938
122.088799	86974.101562
122.097397	1083910.0
148.076904	266617.59375
156.048706	338848.8125
156.085297	723100.625
165.103394	5857522.0
166.087296	16734970.0
167.0905	124731.101562
182.064896	94859.882812
183.537292	96234.5625
191.082596	882504.125
192.066101	124655.0
195.602905	86108.40625
197.093094	604408.3125
199.091202	20871460.0
200.075195	37952648.0
201.076996	274553.40625
202.870605	139074.0
209.093307	9814465.0
225.069504	302790.1875
226.055298	129263.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119018
PEPMASS=243.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=biotin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119018
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119018
SCANS=2696
68.776299	119078.203125
72.931999	134353.296875
74.007004	688221.0
78.022102	131604.5
111.045197	330704.0
122.097603	718801.8125
123.271004	135856.90625
142.569305	125138.796875
148.076294	193927.40625
156.048706	321300.90625
156.085098	364188.90625
165.103394	4666681.0
166.087494	12288460.0
173.506195	235264.40625
191.082504	813926.3125
197.093903	428300.40625
199.091202	16778630.0
200.075195	27508190.0
201.0737	250396.296875
201.288193	284898.5
202.873398	335767.59375
209.093307	6776514.0
225.069794	278479.8125
226.093903	120499.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119020
PEPMASS=243.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=biotin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119020
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119020
SCANS=2697
70.890999	92397.953125
73.1595	85904.0
74.006897	423026.0
97.040604	98405.09375
122.097397	269043.0
136.404007	112919.898438
156.085297	310906.8125
157.277695	93991.328125
165.103394	2169332.0
166.087402	5650436.0
191.082504	318743.09375
197.093002	181916.703125
199.091202	7432626.0
200.075195	13571410.0
201.074203	200955.40625
201.288498	303129.3125
202.447098	99696.023438
202.873795	222575.203125
209.093307	3500666.0
225.069199	140504.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119022
PEPMASS=243.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=biotin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119022
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119022
SCANS=2698
74.006897	126530.898438
97.201797	47288.039062
110.3274	50577.28125
114.519798	48325.339844
122.097298	130576.398438
139.928604	42338.75
156.085495	85940.257812
165.103302	761255.3125
166.087296	1919633.0
173.484406	121248.101562
191.082993	74663.507812
197.0914	61857.78125
199.091202	2673763.0
200.075195	4487772.0
201.0728	71018.742188
201.290207	140541.90625
202.871796	142200.5
209.093307	1073184.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119025
PEPMASS=269.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tolbutamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119025
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119025
SCANS=2699
52.460098	373102.0
54.046101	313472.09375
61.970402	3921493.0
63.962299	1815364.0
67.569099	313039.8125
74.963997	349690.1875
77.965401	1517459.0
78.973198	11003470.0
78.978897	1310781.0
79.980904	16079860.0
79.986801	1973286.0
106.066002	72869856.0
106.074997	5956622.0
106.078796	2774372.0
107.050003	2115168.0
114.401001	304967.1875
120.912201	335293.8125
122.060997	2344488.0
124.795601	341366.09375
170.028	207604096.0
170.045807	9383485.0
170.053299	6902092.0
182.522202	402728.5
198.036102	350698.59375
269.096893	20396350.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119026
PEPMASS=269.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tolbutamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119026
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119026
SCANS=2700
50.005501	366236.5
58.585899	421854.8125
61.970402	3406395.0
63.9622	1808017.0
66.429497	379249.59375
66.888199	445643.3125
77.965401	1429578.0
78.648804	379331.40625
78.973198	9807514.0
78.978897	907904.8125
79.981003	12678860.0
79.9869	1437963.0
94.274101	393121.90625
106.066101	61677200.0
106.075104	5019177.0
106.078903	2020928.0
107.050102	1703614.0
112.269402	463691.1875
114.912102	394329.59375
122.060898	1936878.0
168.061798	383434.1875
170.028107	179870592.0
170.045807	7641801.0
170.053299	5724363.0
255.641602	394992.5
269.096893	16435110.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119028
PEPMASS=269.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tolbutamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119028
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119028
SCANS=2701
61.970402	3922992.0
63.962299	2299359.0
69.307198	382309.0
77.965302	1194833.0
78.973198	12419450.0
78.978897	1433016.0
79.981003	16231850.0
79.986801	1844462.0
81.7146	496305.6875
106.066101	75853808.0
106.075104	6145496.0
106.078903	2755285.0
107.050003	1964024.0
122.060997	2552204.0
170.028107	226936608.0
170.045807	9604451.0
170.053406	7705132.0
173.492798	694837.875
264.931396	417985.6875
269.096893	19831730.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119031
PEPMASS=269.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tolbutamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119031
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119031
SCANS=2702
55.774101	574757.0
61.970402	3234754.0
63.9622	1698464.0
63.965801	814411.3125
77.965698	1093853.0
78.973198	9539723.0
79.981003	12323880.0
79.986801	1331798.0
106.066002	66047920.0
106.075104	5243914.0
106.078903	2447334.0
107.050201	1742782.0
122.061302	2372296.0
132.644104	501893.90625
170.028107	197926208.0
170.045807	8681015.0
170.053207	6121629.0
173.520905	1605737.0
193.584702	658789.875
214.983307	492432.59375
269.096893	17176900.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119033
PEPMASS=269.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tolbutamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119033
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119033
SCANS=2703
53.6465	344324.3125
61.970402	3018029.0
63.962299	1819164.0
65.120003	320332.1875
70.421303	347408.1875
77.965401	1340797.0
78.973198	9729260.0
78.978897	909834.375
79.981003	12050260.0
79.986801	1184116.0
79.9897	576645.625
89.814003	378310.5
98.987396	362066.59375
106.066101	59643392.0
106.075104	4665844.0
106.078903	2042466.0
107.050003	1803228.0
109.365196	342204.8125
122.060898	1793990.0
140.344803	333065.59375
169.033997	348766.3125
170.028107	173379696.0
170.045807	6938537.0
170.053497	5820110.0
173.520905	1093913.0
211.873795	370217.8125
269.096893	14708450.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119035
PEPMASS=269.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tolbutamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119035
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119035
SCANS=2704
78.974197	1198098.0
79.981796	302410.1875
82.3778	128438.296875
94.616402	163306.59375
95.009598	141666.0
95.554497	123026.796875
97.6716	139940.0
106.066002	922480.125
170.028	266020992.0
170.045807	12627880.0
170.053207	8505050.0
173.518906	328827.5
246.162704	152037.703125
256.56131	153111.296875
269.098511	321456.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119037
PEPMASS=269.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tolbutamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119037
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119037
SCANS=2705
78.974297	2091160.0
84.352798	414526.90625
90.656502	312268.6875
106.066002	1335134.0
124.700203	358386.40625
138.703705	354381.59375
170.028	394629184.0
170.045807	18282280.0
170.053299	12496440.0
173.497192	1858600.0
189.164597	325882.1875
204.791794	346387.90625
244.604706	326566.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119040
PEPMASS=269.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tolbutamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119040
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119040
SCANS=2706
78.974098	2018326.0
79.184402	414087.59375
81.800499	388569.90625
106.066002	1193909.0
108.751999	391799.90625
170.028	405294400.0
170.045898	19749120.0
170.053299	13562100.0
202.102097	452.76001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119042
PEPMASS=269.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tolbutamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119042
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119042
SCANS=2707
78.974098	984722.625
79.503998	378210.90625
106.066498	949154.3125
135.535904	367473.40625
144.080399	386282.5
146.981201	373512.0
170.028	226443808.0
170.045807	9889655.0
170.053299	7151328.0
173.494904	1047967.0
269.603394	413318.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119045
PEPMASS=269.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tolbutamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119045
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119045
SCANS=2708
59.013901	12599.620117
61.970501	2458031.0
63.962399	1445168.0
77.965599	1225260.0
78.973396	7714646.0
79.055298	17053.0
79.981102	11486110.0
80.178299	18600.910156
102.035797	16221.05957
103.042999	37541.460938
104.050697	350836.90625
105.7658	51714.320312
106.066299	43436780.0
106.368301	53040.039062
107.0504	1256570.0
107.069504	118267.0
122.061501	720538.375
155.003494	19548.460938
169.418793	95064.953125
170.028595	78682944.0
170.641602	99213.546875
171.031494	195895.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119047
PEPMASS=269.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tolbutamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119047
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119047
SCANS=2709
50.599899	298147.5
51.333401	357613.0
61.970501	11328810.0
63.962399	7063539.0
66.410004	306401.1875
72.923897	315222.0
77.9655	6808527.0
78.973297	42717260.0
79.224998	343425.09375
79.981102	61773872.0
95.9608	378262.6875
104.0504	424202.90625
105.765503	442240.0
106.0662	279358688.0
106.367996	368645.6875
107.050301	8517928.0
107.069397	433912.90625
122.061203	8851900.0
169.417297	1331439.0
170.028107	768216576.0
170.6418	1344788.0
171.030899	785226.3125
173.505997	345984.3125
201.070602	458083.09375
201.288101	547662.625
202.874405	383342.90625
243.626694	433447.40625
269.096588	77626600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119050
PEPMASS=269.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tolbutamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119050
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119050
SCANS=2710
61.970501	12419910.0
62.3134	1450909.0
63.962399	8086761.0
64.401497	1509407.0
77.965302	8116820.0
78.973297	48148740.0
79.975899	3360172.0
79.981102	57428768.0
89.539299	1714676.0
106.0662	293679616.0
107.050102	7784633.0
122.061096	8862021.0
170.028107	860622528.0
171.031403	2808024.0
192.284897	1876230.0
269.096588	91593344.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119052
PEPMASS=269.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tolbutamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C
INCHI=InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
INCHIAUX=JLRGJRBPOGGCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119052
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119052
SCANS=2711
61.970402	1226175.0
64.589897	1175551.0
78.564301	1312248.0
78.973297	5077019.0
79.980904	6660715.0
106.066101	29797640.0
124.255699	1150271.0
161.826996	1258823.0
167.650497	1051479.0
170.028	87933552.0
186.873398	1183208.0
201.071198	1624561.0
201.288193	2063608.0
202.874207	1229222.0
269.096893	8366504.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119054
PEPMASS=367.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=perindopril t-butylamine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119054
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119054
SCANS=2712
53.448399	53541.351562
55.019001	83442.820312
69.100998	60611.941406
83.050003	356552.1875
96.081703	520642.3125
122.097801	144664.59375
124.076599	2837143.0
124.087502	165486.59375
126.092598	147125.796875
154.087601	141401.703125
168.102997	11633100.0
168.120499	460991.40625
168.127701	402334.0
169.106003	88894.109375
173.518997	159177.09375
178.123306	125492.601562
180.139404	1131186.0
206.119797	119958.203125
221.203003	148689.0
224.1297	330154.5
237.124496	243546.296875
249.197495	602739.375
251.049805	59555.539062
259.183289	109849.296875
293.187988	119903.101562
300.271301	65959.976562
303.375214	56043.929688
321.183685	85475.960938
367.224396	6303375.0
368.22879	148309.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119056
PEPMASS=367.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=perindopril t-butylamine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119056
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119056
SCANS=2713
55.018902	88827.632812
66.823997	56479.828125
72.045303	65382.011719
83.050102	370342.59375
95.038002	73191.03125
96.081703	485067.0
103.084	62176.429688
108.0839	59511.46875
109.053497	100713.398438
122.098396	124176.5
124.076599	2552704.0
124.087601	183216.90625
126.0924	72223.296875
154.087204	90743.210938
159.266495	55131.28125
168.102997	10794500.0
168.120605	472573.6875
168.127701	336729.90625
169.1073	120628.296875
180.139404	1060749.0
206.120895	76345.140625
221.202103	111253.101562
222.114395	91124.960938
224.129196	374169.5
231.021698	57385.46875
237.124298	150227.40625
249.197205	713373.125
259.18219	113194.0
277.192505	145913.296875
293.189606	94184.40625
367.224396	5758410.0
368.227692	136094.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119058
PEPMASS=367.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=perindopril t-butylamine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119058
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119058
SCANS=2714
52.075802	57240.390625
55.0191	78724.117188
73.911903	53541.539062
83.050003	342358.59375
95.037697	90613.023438
96.081703	465220.6875
108.533699	61970.628906
109.052902	68069.9375
122.098099	131427.5
124.076599	2366656.0
124.087502	130161.398438
140.390594	67505.742188
154.087601	134460.796875
168.102997	9928240.0
168.120697	373774.40625
168.127701	353044.5
169.107101	98437.90625
173.518906	200388.296875
180.139297	946806.375
194.759705	57418.921875
203.673996	71509.15625
206.120407	78970.546875
221.202606	134591.296875
222.113907	134839.90625
224.129303	286402.09375
227.901596	57302.828125
237.126495	144504.296875
249.197006	677994.375
259.183014	92476.039062
277.193298	99394.820312
293.188904	66094.953125
367.224396	5756626.0
368.228088	119896.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119060
PEPMASS=367.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=perindopril t-butylamine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119060
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119060
SCANS=2715
55.0191	113519.703125
56.6978	64603.570312
63.784801	62704.570312
71.872002	61164.28125
75.014198	68987.90625
83.050102	302594.59375
96.081703	522577.3125
102.371498	67711.789062
105.486702	68749.40625
109.053497	157821.0
119.562103	69545.578125
124.076698	2731759.0
124.087601	201671.703125
126.092697	131982.203125
154.087494	138638.703125
168.103104	10624420.0
168.120605	488026.8125
168.128296	319720.3125
169.106705	123082.5
172.822403	68603.460938
180.139404	1062908.0
206.118896	126306.601562
221.203506	131659.90625
222.113403	104078.796875
224.129807	231879.296875
237.125595	152016.5
240.541595	74835.46875
249.197296	795415.875
271.263214	70909.601562
274.111786	74406.5625
290.422089	76644.1875
367.224609	5245198.0
368.2276	142890.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119062
PEPMASS=367.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=perindopril t-butylamine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119062
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119062
SCANS=2716
51.326801	61818.25
55.018799	85004.742188
55.458599	62953.851562
75.821999	61107.800781
83.050102	403588.3125
96.081703	480522.6875
122.097	103753.296875
124.076698	2479565.0
124.087799	161306.796875
126.092796	125057.601562
136.078094	89707.523438
154.088196	87967.4375
162.332397	68361.046875
163.345596	61853.179688
168.103104	10542810.0
168.120895	447748.6875
168.127701	340792.5
169.107498	98829.453125
180.139404	1108929.0
206.118607	123938.101562
221.203995	137647.59375
222.114899	132698.0
223.122604	69080.476562
224.1297	266387.40625
237.125305	171909.296875
249.197403	731901.5
259.184113	122192.703125
277.195007	124664.203125
340.915314	67907.320312
367.224487	5326600.0
368.229401	153067.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119064
PEPMASS=367.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=perindopril t-butylamine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119064
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119064
SCANS=2717
102.68	38678.519531
124.076599	1491144.0
154.087097	273763.5
168.102905	20905040.0
168.120407	1005586.0
168.127701	686281.875
169.1064	213747.59375
173.494797	95815.726562
178.124298	119369.5
180.139297	1771532.0
188.598801	56277.449219
202.102295	421.839996
206.118698	271976.40625
212.828796	72614.820312
217.827499	72780.726562
219.114899	140744.703125
221.165695	178684.203125
221.202499	339034.3125
222.113495	916057.8125
223.121902	104049.898438
224.129395	2500781.0
224.154999	91984.046875
228.850204	62870.058594
237.124603	1944933.0
249.197403	3410602.0
259.182007	789563.0
260.165894	126919.703125
277.192413	1580110.0
293.187592	1870126.0
294.190613	74131.242188
303.170288	189668.59375
321.182892	1550040.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119067
PEPMASS=367.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=perindopril t-butylamine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119067
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119067
SCANS=2718
100.570999	37056.429688
122.097397	54012.980469
122.947197	41639.558594
124.0765	1378123.0
124.087502	104026.101562
154.087204	304077.90625
168.102905	18933630.0
168.120407	903565.1875
168.127594	632643.625
169.106003	184175.5
170.187195	51870.648438
173.495804	140665.59375
178.126099	69005.8125
180.139206	1370330.0
187.185394	58862.238281
198.605698	53551.359375
199.480392	55306.800781
202.102005	463.220001
206.118301	273501.40625
219.113602	215390.296875
221.130203	64717.589844
221.167999	139074.296875
221.202301	297912.90625
222.113602	947576.375
223.121201	134809.703125
224.129303	2375019.0
237.124496	1667112.0
249.197296	2795058.0
259.181488	535551.625
260.166412	137733.40625
277.192291	1462297.0
293.187408	1575568.0
303.171509	175677.40625
321.182587	1434745.0
367.225098	105533.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119070
PEPMASS=367.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=perindopril t-butylamine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119070
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119070
SCANS=2719
109.874603	44886.699219
110.7248	48727.140625
116.019302	50177.378906
124.076599	1460752.0
124.0877	114307.5
124.409302	54921.898438
126.847198	48011.238281
141.733398	50434.699219
154.087204	244285.40625
168.102905	18179220.0
168.120407	941213.1875
168.127808	574227.1875
169.1073	120906.601562
173.518402	267527.3125
178.125107	100633.398438
180.139404	1451965.0
191.257507	64874.628906
202.102005	466.769989
206.119095	282578.40625
219.113602	217441.40625
221.167297	153298.09375
221.202301	225775.296875
222.113693	889322.6875
223.122406	74925.8125
224.129303	2232767.0
224.155502	84405.703125
237.124695	1839174.0
249.197403	2795955.0
259.181793	496124.0
277.192413	1454255.0
281.896393	69430.34375
293.187408	1571775.0
303.172211	118675.5
317.681488	79459.617188
321.182404	1335130.0
337.009308	76314.882812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119072
PEPMASS=367.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=perindopril t-butylamine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119072
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119072
SCANS=2720
97.523003	39015.050781
116.438599	58382.699219
118.728699	44011.53125
124.0765	1529918.0
124.087601	113618.0
128.020599	49480.980469
128.217102	50065.859375
136.910202	54372.039062
154.087494	378640.59375
168.102905	19719630.0
168.120407	974176.3125
168.127594	597793.375
169.106094	190271.0
178.124802	72906.476562
180.139297	1526537.0
193.1353	118706.796875
193.3535	71653.578125
194.8358	57919.460938
202.102097	459.899994
206.118805	273241.40625
208.134598	74684.710938
219.113907	201574.90625
221.166397	161323.59375
221.202499	251182.296875
222.113602	1054907.0
223.121094	180752.796875
224.129303	2648380.0
237.124496	1971137.0
249.197296	3272038.0
259.18161	565090.125
260.166199	85800.007812
277.192291	1565166.0
293.187592	1922962.0
303.171509	184943.59375
321.182495	1358965.0
367.230286	88508.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119075
PEPMASS=367.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=perindopril t-butylamine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119075
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119075
SCANS=2721
55.018799	77280.796875
57.034401	43224.898438
57.975601	8865.299805
59.013699	16993.169922
61.988201	14450.660156
68.050499	41418.699219
70.736298	8062.77002
72.045403	29741.580078
73.029404	61163.878906
81.021797	18971.960938
81.034798	12899.929688
83.050102	349181.3125
85.065804	18896.779297
94.066299	8776.419922
95.037399	82558.046875
96.081703	625960.3125
98.097397	25415.900391
106.0662	22767.080078
108.081802	9474.719727
109.053299	73978.726562
122.097504	139438.40625
124.076797	2441294.0
124.112999	66003.40625
125.080101	46775.789062
126.0924	113785.703125
129.092102	60954.710938
136.076508	30455.0
143.762207	7968.319824
150.093307	15214.570312
151.087906	25183.830078
152.071793	9481.5
152.108307	10160.129883
153.079803	10529.379883
154.087402	112438.0
155.091705	8094.5
166.087494	38284.769531
167.118195	8203.419922
167.504807	18290.320312
168.102905	9587189.0
168.704895	21364.490234
169.106201	240838.40625
170.119293	25647.550781
177.103104	26221.609375
178.123703	62188.230469
180.139206	1047960.0
181.1427	29213.480469
193.134995	14157.830078
199.000702	8114.339844
201.291504	14276.339844
202.872101	12081.129883
206.1185	103853.796875
206.154999	8911.299805
208.1362	20832.199219
208.171005	52601.320312
216.1259	9772.110352
219.113495	37576.898438
221.130493	16572.759766
221.165405	49754.359375
221.202194	132052.40625
222.113297	128342.5
222.205505	9598.769531
223.120895	60031.050781
224.128906	330285.59375
225.132004	14029.44043
234.149002	12880.280273
237.124207	228259.90625
237.150101	18073.070312
247.179504	10496.969727
249.197006	896021.125
250.200302	40460.429688
259.181702	135343.5
260.165497	9649.650391
277.191986	170877.59375
293.186615	122866.296875
303.1716	12513.830078
321.181793	62512.140625
367.223907	1735803.0
368.226807	106294.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119077
PEPMASS=367.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=perindopril t-butylamine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119077
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119077
SCANS=2722
55.018799	80095.773438
57.034401	43951.808594
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61.988098	20543.029297
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68.050499	39095.710938
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72.045403	38971.710938
73.029404	58942.828125
81.021797	33107.449219
81.034798	18297.429688
83.050102	370213.90625
85.066002	21300.730469
94.066002	11809.980469
95.037498	89312.226562
96.045502	13339.540039
96.081703	683677.375
97.0849	20623.880859
98.097298	32260.890625
102.823402	8943.150391
106.066101	30694.980469
109.053299	93091.953125
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120.082199	9072.790039
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124.112999	56727.449219
125.080299	43073.128906
126.0924	123635.796875
129.091995	47719.601562
136.076797	37541.980469
150.092407	13215.419922
151.087601	15039.480469
152.108398	13105.070312
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160.113602	10540.290039
166.087097	38856.5
168.102905	9874503.0
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170.119293	20215.679688
176.108093	19382.179688
177.102905	27194.539062
178.123795	73264.546875
178.158997	10396.519531
178.992798	12937.379883
180.139297	1066021.0
181.142807	36641.078125
189.505707	7864.790039
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193.134598	18849.220703
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208.134598	17176.630859
208.1707	44164.898438
219.1138	28399.550781
219.186707	9065.30957
221.129593	12625.799805
221.165497	46031.699219
221.202194	148443.40625
222.113297	108613.898438
222.998993	10934.80957
223.121399	68836.679688
224.128906	339543.6875
225.133606	13765.219727
231.187897	11112.490234
234.151398	11844.519531
234.383408	8399.75
237.124207	215374.703125
245.166199	13414.459961
247.181595	11245.349609
249.197006	868111.375
250.199493	41808.339844
259.181488	154649.296875
260.164215	15827.330078
277.191986	167743.703125
277.660706	8756.080078
278.194489	10009.950195
293.186615	114229.398438
303.171997	12575.959961
321.181213	53328.339844
323.971893	7863.919922
367.223907	1568719.0
368.227203	103949.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119079
PEPMASS=367.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=perindopril t-butylamine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119079
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119079
SCANS=2723
55.018799	92257.242188
57.0345	32806.21875
61.988201	21900.919922
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73.029297	76394.171875
81.022003	20794.730469
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83.050102	364777.3125
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94.0662	10605.179688
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104.520699	8557.349609
106.066101	26194.710938
109.053398	90699.710938
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124.076797	2332788.0
124.112999	60982.460938
125.080002	48802.070312
126.092499	108188.5
126.636803	7809.759766
129.092102	53815.441406
136.076401	41558.558594
142.087799	9724.469727
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150.092606	20527.359375
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152.108505	13969.320312
154.087296	107859.796875
166.087402	31544.730469
167.505096	17959.720703
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168.7043	19480.189453
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190.124405	12758.919922
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214.1633	9497.570312
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219.1138	26335.939453
221.129501	12585.129883
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221.202103	129127.796875
222.113602	111159.898438
223.121094	59559.988281
224.128998	306518.6875
225.134003	10076.360352
234.150299	11629.980469
237.124207	196399.5
238.126801	10547.669922
245.166504	9442.070312
247.181595	14635.44043
249.197098	820369.375
250.2005	42784.511719
259.18161	115109.203125
260.166595	15514.80957
275.1763	11592.219727
277.192413	143605.703125
293.187408	97504.367188
321.181702	51058.449219
367.224213	1764556.0
368.227509	98370.757812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119081
PEPMASS=367.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=perindopril t-butylamine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119081
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119081
SCANS=2724
55.018799	86580.273438
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106.066399	28440.710938
108.082397	10856.05957
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110.097801	7503.029785
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150.0923	15944.370117
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173.001999	8993.160156
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180.139206	816559.3125
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192.127899	9608.839844
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206.118698	98059.023438
206.155304	11728.969727
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208.171005	40125.75
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219.112503	15467.629883
221.165604	28178.490234
221.202194	91647.351562
222.113495	98213.453125
223.121002	53835.441406
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245.166	14828.530273
247.179993	16182.099609
249.196899	709755.875
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259.18161	120992.296875
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277.1922	132856.40625
278.197113	9465.580078
293.187012	90800.773438
303.170593	9678.929688
321.181885	54298.460938
367.223907	2068953.0
368.227203	140552.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119083
PEPMASS=367.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=perindopril t-butylamine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
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INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119083
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119083
SCANS=2725
55.018799	61833.839844
57.034401	25468.009766
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68.050499	32132.240234
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70.066399	9601.709961
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81.021896	17481.210938
81.034302	12432.629883
83.050102	229312.59375
85.065697	14826.349609
89.175201	8880.19043
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95.919998	8210.110352
96.081703	405540.40625
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106.0662	15343.410156
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125.080299	24347.080078
126.092598	81507.671875
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150.0923	10132.650391
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169.106201	161871.296875
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180.139297	614104.0
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201.071198	11220.620117
201.288605	22953.75
202.872894	20434.939453
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208.171005	36319.070312
216.125397	8493.099609
219.113007	23640.369141
221.128906	10600.629883
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221.202301	84888.289062
222.113297	68425.15625
223.121307	43784.828125
224.128998	197579.5
234.150101	10936.820312
237.124207	128402.898438
249.197006	511283.59375
250.200394	19018.089844
259.181488	82583.953125
260.16449	12843.959961
277.192291	120088.0
293.187103	85494.71875
321.18161	31640.310547
367.223907	2125655.0
368.227509	128511.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119086
PEPMASS=367.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=perindopril t-butylamine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119086
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119086
SCANS=2726
97.658997	137431.296875
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322.184906	310472.6875
367.226593	653917.3125
368.228607	1801205.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119089
PEPMASS=367.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=perindopril t-butylamine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.CC(C)(C)N
INCHI=InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
INCHIAUX=IYNMDWMQHSMDDE-MHXJNQAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119089
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119089
SCANS=2727
96.968201	171458.703125
97.386398	153691.703125
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105.381599	167759.90625
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122.098198	219496.296875
124.076698	7772662.0
125.079803	218629.203125
126.092903	233211.90625
132.291107	217160.296875
154.087402	1732371.0
168.102997	106162096.0
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170.116501	237645.5
178.123795	744597.6875
180.139297	8912148.0
193.134598	393631.0
201.288498	323346.40625
202.873505	407191.3125
206.118896	1443813.0
208.134598	451670.5
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219.114105	1009738.0
221.165604	944532.3125
221.202606	1625855.0
222.113693	5025734.0
223.121094	1045594.0
224.129196	13954710.0
225.133408	645045.125
237.124496	10511700.0
238.127197	557202.625
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293.187592	10385140.0
294.193207	479245.90625
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321.182892	8866907.0
322.18631	509813.3125
367.224487	535678.8125
368.228485	1963379.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119091
PEPMASS=443.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Doxycycline Monohydrate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
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INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119091
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119091
SCANS=2728
59.895302	70279.023438
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309.077911	131353.5
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338.140991	112089.101562
358.129913	1788891.0
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364.122009	124952.296875
371.161011	244358.59375
399.15741	1009318.0
400.141815	496137.5
426.119293	682509.1875
443.147705	578963.5
444.136993	179837.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119094
PEPMASS=443.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Doxycycline Monohydrate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
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INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119094
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119094
SCANS=2729
53.043201	78306.257812
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006119098
PEPMASS=443.146
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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SEQ=*..*
IONMODE=Negative
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PI=PI
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INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119098
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006119100
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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PI=PI
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INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
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SPECTRUMID=CCMSLIB00006119100
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119100
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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PI=PI
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119102
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144.060104	57177.789062
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168.030396	275106.09375
173.060806	928313.6875
173.493698	65420.910156
174.263199	59753.5
179.211105	60889.261719
184.801193	56231.070312
187.076096	238441.09375
196.024307	57036.339844
197.093704	109838.0
207.077393	297324.8125
217.050903	1087649.0
225.088196	2777534.0
239.748306	69426.9375
255.066299	347605.3125
269.081909	94707.476562
273.077209	1464760.0
293.081909	293634.5
310.109192	82150.578125
320.127686	95510.15625
323.140106	390470.5
336.087891	115956.898438
337.072205	237621.0
338.1409	518916.59375
354.098785	357272.5
354.14151	132180.59375
355.170288	143161.703125
356.150391	396001.0
358.13031	4288648.0
359.133392	220551.40625
361.322906	68716.921875
363.134613	226921.40625
364.11969	2461260.0
365.12381	139229.40625
371.162109	1856112.0
372.162506	124568.5
381.146393	2645657.0
381.201904	96833.960938
382.1315	979608.125
383.133392	180000.09375
399.157013	35391768.0
400.142303	9795895.0
401.143707	512819.5
408.109406	87300.953125
425.136688	710309.6875
426.1203	20572000.0
427.067902	85223.84375
427.123413	1265490.0
444.13089	6485325.0
445.134308	407146.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119104
PEPMASS=443.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Doxycycline Monohydrate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119104
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119104
SCANS=2734
125.187302	47942.0
141.543106	55427.269531
142.014297	297756.6875
144.231796	61639.179688
168.029999	258867.09375
173.060806	897778.125
174.066193	74362.882812
177.338898	74553.976562
187.076904	282215.8125
207.076996	282282.90625
217.050705	953401.1875
225.088104	2495323.0
255.067307	285955.09375
273.077087	1348434.0
293.083191	168648.59375
305.131592	148822.296875
311.095398	135655.796875
323.140686	479632.5
336.087891	87285.109375
337.073303	243610.703125
338.140106	510198.3125
354.098602	395306.6875
354.14209	127599.703125
355.168793	84101.4375
356.151306	405171.09375
358.130096	3985309.0
359.133911	194644.203125
363.134613	277591.90625
364.11969	2160981.0
365.126312	123798.601562
371.161987	1669194.0
372.166809	136864.90625
381.146606	2214506.0
382.131195	837862.625
399.157013	32087430.0
400.141998	8939336.0
401.143799	476730.59375
425.136902	746395.1875
426.1203	18433340.0
427.123596	1126403.0
444.13089	5868210.0
445.133698	249513.203125
449.976807	73768.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119107
PEPMASS=443.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Doxycycline Monohydrate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119107
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119107
SCANS=2735
142.014099	205842.90625
168.030106	324050.90625
173.060699	727396.8125
187.077301	168948.796875
202.102203	508.76001
207.077499	273178.6875
217.050705	882723.875
225.088196	2153242.0
255.066803	292086.90625
273.077087	1135454.0
274.082489	81231.78125
293.084106	146788.59375
307.188599	78459.601562
323.140411	314974.8125
336.087097	101453.601562
337.072906	231221.09375
338.140503	406829.3125
354.098694	276124.40625
356.151703	341366.09375
358.130096	3752987.0
359.133514	152819.796875
363.135498	201414.703125
364.11969	1877854.0
365.129211	89750.34375
371.161896	1524749.0
372.16571	90518.289062
381.146515	1970700.0
382.131409	872869.875
383.133911	118275.203125
399.157013	28150330.0
400.1427	7719055.0
401.144104	369766.1875
425.136292	655498.3125
426.1203	16334180.0
427.123993	915388.375
444.13089	5379711.0
445.133789	269370.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119109
PEPMASS=443.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Doxycycline Monohydrate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119109
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119109
SCANS=2736
51.842701	3441.27002
53.308998	3601.899902
54.293499	3171.030029
71.013603	4517.839844
84.008797	18245.150391
91.0186	3735.310059
93.034401	5379.009766
95.013496	29434.779297
96.992897	7847.140137
97.029602	6688.600098
99.008499	6377.109863
108.021698	9400.519531
109.029404	22999.660156
112.986099	4432.850098
119.013603	19740.25
119.049896	11218.790039
121.065697	4980.290039
123.008698	14329.509766
124.016998	5578.540039
125.071999	18604.769531
126.056099	16794.230469
128.605499	3524.560059
134.024704	10848.150391
135.008698	27674.900391
136.016403	5308.27002
136.075806	5758.410156
137.024399	12085.209961
137.048492	4271.910156
138.032303	6557.77002
138.056396	7326.330078
139.014603	6334.430176
140.035507	3808.73999
140.071106	3947.389893
141.018906	3944.01001
142.014297	45874.441406
142.998398	19565.970703
143.082993	5098.899902
147.045303	13985.299805
149.060303	3984.719971
150.019501	14003.80957
151.003799	5513.919922
152.035095	22441.179688
152.072006	10035.209961
154.038193	13321.709961
157.065506	4558.609863
161.024994	6051.740234
161.061401	5347.25
162.020004	3916.639893
163.003693	22341.429688
163.075607	4838.040039
164.011093	6910.220215
164.071594	9213.240234
167.022598	5297.759766
168.030197	25720.349609
168.066406	19974.099609
169.062195	15854.669922
172.053101	18795.089844
173.060593	143487.0
174.064499	6800.339844
178.015396	5397.97998
179.082001	3847.620117
180.030594	12787.889648
180.066193	12460.490234
181.037399	6471.370117
182.082397	10570.730469
185.060593	6541.109863
186.068207	7396.910156
187.040207	5357.459961
187.076202	43243.75
195.078995	5421.220215
196.024796	6441.600098
196.053101	14753.530273
197.059601	5846.620117
197.093094	15381.0
199.075897	6979.049805
201.055496	6197.899902
201.289505	7438.470215
202.874298	8386.650391
203.071106	18461.970703
207.077606	25912.0
208.061996	3789.360107
209.061707	6079.879883
210.067505	6655.490234
211.039993	6938.52002
211.075806	23044.029297
212.047104	6977.540039
213.056503	7000.799805
213.092499	5658.959961
214.028	5040.990234
217.0504	104701.398438
223.077499	11063.650391
224.048294	6867.299805
225.057007	6793.419922
225.088501	59324.011719
226.067001	3705.919922
227.070999	13634.169922
229.050201	11129.040039
229.087494	6691.72998
233.061005	3818.399902
235.076797	6157.0
237.055603	6928.709961
237.091599	6511.410156
237.825806	4030.290039
238.063599	6789.560059
239.071396	23203.789062
240.042694	322478.1875
241.046707	21300.210938
241.087097	25537.509766
250.062393	7467.370117
251.071899	15214.980469
253.088806	9103.179688
254.059601	8886.419922
255.066299	280843.0
256.070801	18302.880859
257.045898	8050.799805
258.150208	4057.050049
261.056091	4410.169922
263.071594	5721.660156
265.087097	18407.529297
267.066315	12276.080078
269.082001	29718.869141
270.435913	4465.709961
273.077087	81309.90625
274.07901	4904.060059
274.879608	7323.899902
275.071686	10207.209961
277.05069	8828.110352
278.058197	6521.540039
278.11911	4489.890137
279.06601	7732.52002
280.099915	5493.080078
281.080414	6437.02002
283.099396	5206.990234
285.07901	5027.47998
290.08551	5325.660156
291.065796	7466.740234
293.081909	19784.390625
294.089996	5520.180176
295.062286	5296.410156
296.128693	6285.689941
297.077087	19508.050781
305.046204	6851.399902
308.093506	5711.52002
309.076599	15090.219727
310.144806	7193.97998
320.131195	6081.129883
326.141205	7692.410156
328.158112	5985.990234
336.123993	5611.950195
337.071991	13842.570312
338.140503	21325.130859
354.137299	10057.200195
356.151886	5333.459961
358.130615	214651.09375
359.133087	20023.859375
364.118408	13499.679688
370.869507	6441.399902
371.161713	28711.949219
381.1492	8040.660156
382.131195	12167.400391
399.100189	5863.02002
399.157104	77653.960938
400.141998	48039.578125
401.146393	5402.810059
419.391998	5060.060059
426.120605	39142.839844
443.145813	24738.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119111
PEPMASS=443.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Doxycycline Monohydrate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119111
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119111
SCANS=2737
61.988201	4826.299805
64.744003	3213.659912
80.327003	3730.429932
84.008797	15374.19043
94.049202	4020.73999
95.013496	27119.630859
96.992699	5862.959961
97.029198	6055.779785
100.076202	5464.27002
108.021599	8648.860352
109.029404	28178.359375
116.147903	4038.939941
116.928703	5434.899902
119.013702	14578.540039
119.050102	13741.370117
121.065697	11156.540039
123.008499	14764.94043
124.016197	8046.490234
124.987701	4599.040039
125.024101	5025.859863
125.071899	12491.110352
126.056099	17868.710938
134.024902	8061.810059
135.008698	29456.519531
136.076599	9904.669922
137.024094	7764.950195
137.048599	4844.839844
138.055801	4521.740234
139.014496	8422.75
142.014404	39963.21875
142.998199	18289.480469
147.0448	11574.870117
149.061203	6553.759766
150.019501	11378.299805
152.035202	18376.050781
152.071701	11714.580078
153.018799	4341.459961
154.038193	10740.610352
159.0457	8311.120117
159.081894	8549.230469
161.060806	3788.360107
162.020493	5392.620117
163.003403	24552.519531
164.010895	8167.049805
164.071899	5914.310059
168.029999	21455.410156
168.066193	15795.480469
169.062103	16066.05957
172.053101	12517.780273
173.060593	129016.796875
174.064301	5401.990234
178.014404	8704.709961
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180.030701	9216.900391
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182.082504	6878.600098
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217.050507	96550.226562
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223.075607	13741.75
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225.088501	68895.296875
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229.050293	13500.040039
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237.054901	7367.609863
237.090302	9077.709961
238.061493	5048.439941
239.070999	21115.210938
240.042694	316127.3125
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273.077209	86749.96875
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275.071014	13123.339844
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278.057312	6418.27002
279.066101	9656.450195
281.0802	4911.259766
283.097687	4825.180176
285.076691	6747.399902
290.022095	5201.490234
291.064209	7172.25
293.046509	4858.600098
293.081696	18321.400391
294.087097	6577.950195
295.063507	4329.120117
296.129089	4708.930176
297.076691	18407.539062
303.086212	4328.22998
305.045807	7624.810059
309.076202	8036.890137
310.145111	7161.22998
311.093689	4392.970215
326.142212	5094.330078
328.158905	4878.040039
336.12439	8883.259766
337.069092	7792.830078
338.139801	15463.910156
354.13681	8620.490234
356.149414	6321.930176
358.130493	159302.796875
359.134186	9877.389648
364.119507	9462.370117
370.869812	6141.22998
371.161987	19324.199219
382.128387	4008.580078
399.156708	28853.660156
400.141907	18938.630859
426.118713	7400.649902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119113
PEPMASS=443.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Doxycycline Monohydrate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119113
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119113
SCANS=2738
63.023701	3859.199951
80.058197	3526.47998
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93.034401	6639.359863
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400.143799	14166.820312
426.123199	4942.649902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119115
PEPMASS=443.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Doxycycline Monohydrate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119115
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119115
SCANS=2739
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426.120605	6889.799805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119118
PEPMASS=443.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Doxycycline Monohydrate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119118
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119118
SCANS=2740
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431.867706	3473.810059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119121
PEPMASS=443.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Doxycycline Monohydrate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
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INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119121
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119121
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006119123
PEPMASS=443.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Doxycycline Monohydrate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119123
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119123
SCANS=2742
120.981201	2392.169922
135.979202	2880.899902
142.014694	14479.110352
164.894302	3371.459961
168.030106	12184.150391
173.047897	3236.22998
173.060898	39095.28125
180.029404	3972.669922
187.076508	7667.870117
190.054993	3060.199951
201.2901	5534.5
202.871704	5962.600098
207.077896	12572.410156
217.050598	41214.988281
225.088196	105337.101562
234.365204	4161.919922
236.866592	3736.370117
255.066406	18453.710938
273.077393	58545.828125
274.079407	4595.069824
293.082092	7800.580078
310.112091	3871.379883
318.078613	4144.609863
323.141205	12679.929688
336.087311	6031.359863
337.072601	9903.009766
338.140411	21334.359375
354.099304	15025.410156
356.151611	14436.44043
358.13089	170149.59375
359.134094	16382.820312
363.136993	9847.519531
364.120911	64647.550781
365.121399	6175.870117
370.871307	13723.790039
371.162292	48428.070312
372.16571	7972.47998
381.147186	64703.019531
382.131714	19262.240234
399.157593	519698.8125
400.145111	135354.5
401.145691	10277.919922
426.121002	104774.203125
427.123199	6375.259766
444.131592	17022.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119125
PEPMASS=443.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Doxycycline Monohydrate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119125
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119125
SCANS=2743
131.735397	2973.97998
142.014496	14492.990234
150.019608	3851.300049
168.030106	11025.950195
173.060806	39395.769531
173.501907	4368.290039
187.076202	6811.25
201.289398	12034.830078
202.873398	13311.660156
204.922607	3738.25
207.077805	19535.189453
217.050705	45424.511719
224.194107	3432.659912
225.088196	105943.0
226.091995	5327.620117
227.418503	3681.209961
255.067398	11366.929688
273.048401	5945.919922
273.077301	68912.59375
274.080292	4659.490234
293.081909	5000.100098
305.130707	7541.879883
310.108307	4296.859863
318.079803	5284.870117
323.139404	15740.660156
337.07309	12174.490234
338.140289	17828.310547
354.099213	14828.780273
355.171387	4169.790039
356.152191	13705.94043
358.130798	151632.40625
359.133606	16829.660156
363.138	6362.310059
364.120911	60476.039062
365.127197	5151.75
370.870697	11516.629883
371.162292	40375.589844
381.147186	60658.339844
382.133301	18234.169922
383.133789	4439.509766
399.157593	494237.0
400.144501	138918.59375
401.145599	9669.25
425.134888	4468.629883
426.121094	101357.796875
427.123199	7260.919922
444.132599	11179.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119127
PEPMASS=443.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Doxycycline Monohydrate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119127
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119127
SCANS=2744
128.653503	2585.899902
142.014404	13564.580078
145.782501	2895.449951
168.030197	12917.169922
173.048004	3929.51001
173.060806	44437.578125
187.076294	10577.230469
197.093597	4829.899902
201.287903	12380.980469
202.874298	9927.530273
207.077698	18852.429688
217.050995	44864.460938
225.088196	115288.5
226.0914	6146.299805
255.066803	20207.339844
273.077301	67065.796875
274.082214	6309.600098
293.082794	8187.180176
318.076996	4273.22998
323.140106	16405.880859
336.087891	5476.410156
337.070007	7942.560059
338.141113	25831.390625
354.100403	15746.0
356.150513	12877.269531
358.130798	158940.59375
359.136414	10893.950195
363.136688	10612.400391
364.120697	61111.039062
365.125214	8863.230469
369.986298	4400.689941
370.869293	11469.950195
371.162506	52954.078125
381.146912	54265.519531
382.132111	19904.099609
383.134094	7007.399902
399.157593	558376.5
400.144714	152707.0
401.144104	10690.459961
421.64209	5047.350098
425.136597	5126.5
426.121094	111459.0
427.123596	9123.879883
444.131409	13985.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119129
PEPMASS=443.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Doxycycline Monohydrate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1C2C(C3C(C(=C(C(=O)C3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O.O
INCHI=InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2
INCHIAUX=XQTWDDCIUJNLTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119129
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119129
SCANS=2745
127.7714	2447.969971
142.014603	14754.849609
142.129898	2685.870117
168.030304	18291.929688
173.061005	38458.640625
187.076599	9550.610352
198.513596	3565.179932
201.072205	4161.810059
207.078094	13575.259766
217.050797	42966.339844
225.088196	119079.796875
255.066605	19283.460938
273.077087	61113.691406
274.081085	4539.379883
287.498688	3765.679932
293.081085	4777.169922
305.129913	4528.009766
323.140594	19315.550781
336.087708	6370.120117
337.071411	6147.27002
338.140198	23803.240234
354.098785	15382.419922
356.151306	12133.700195
358.131012	143946.40625
359.135406	11463.540039
363.136597	11986.929688
364.120911	68993.046875
365.121796	6862.720215
370.871094	10489.169922
371.162506	46200.511719
372.165802	5946.439941
381.146912	64965.269531
382.131989	24783.900391
383.139801	4846.580078
399.157501	526852.875
400.144592	153660.703125
401.144287	13363.790039
421.119202	4225.299805
425.134308	5534.25
426.121185	105388.796875
427.122314	11129.320312
444.133698	10908.889648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119131
PEPMASS=405.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cortisone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119131
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119131
SCANS=2746
125.063202	142878.5
168.914001	138736.203125
171.739899	144071.796875
173.520996	599401.3125
202.1026	413.890015
244.902893	153158.5
254.242493	145032.5
299.165497	1401081.0
301.18161	3860039.0
301.221802	139536.09375
301.754913	165629.703125
327.161407	450116.8125
329.176208	188714400.0
330.17981	7648668.0
341.176086	1270961.0
359.18689	46920608.0
360.190094	1369335.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119133
PEPMASS=405.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cortisone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119133
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119133
SCANS=2747
116.773003	208264.90625
125.881599	254872.5
148.717606	257626.5
169.513199	270505.8125
173.496796	1994167.0
199.428894	281147.09375
202.102295	383.019989
299.165894	1808906.0
301.180908	4181575.0
327.161713	517736.40625
329.1763	225761104.0
330.179688	9096702.0
341.1745	1224661.0
359.18689	64377440.0
360.189392	1275917.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119136
PEPMASS=405.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cortisone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119136
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119136
SCANS=2748
136.566406	194992.90625
154.028198	234963.90625
173.498001	2270791.0
239.650208	244809.40625
277.8367	271750.0
299.16571	1646426.0
301.181488	4126143.0
318.044189	271036.0
327.162415	450233.3125
329.1763	213818304.0
330.179688	8842182.0
341.176392	1382798.0
359.18689	59933080.0
360.191101	2050675.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119138
PEPMASS=405.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cortisone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119138
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119138
SCANS=2749
111.397301	157680.09375
132.474197	194665.296875
147.156403	231982.703125
173.518295	1915601.0
202.102005	304.790009
299.165405	1470410.0
301.181396	2904042.0
327.161285	471771.5
329.1763	146667104.0
330.17981	6167203.0
341.177399	918118.6875
341.219788	276519.6875
359.18689	44630720.0
360.191193	1031750.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119140
PEPMASS=405.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cortisone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119140
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119140
SCANS=2750
107.903397	87121.328125
111.800499	99562.03125
119.746498	128680.703125
122.963097	107592.796875
123.930496	107463.601562
124.631599	100164.5
173.521805	308504.40625
202.102097	428.850006
299.165894	409208.3125
301.181	695709.3125
327.162109	161048.09375
329.176392	53606140.0
330.179993	2196201.0
341.176514	290741.09375
359.187012	15700070.0
359.268311	384933.8125
360.191803	350070.90625
367.2229	378522.09375
404.931702	181239.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119142
PEPMASS=419.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cortisone - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119142
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119142
SCANS=2751
51.9981	10723.740234
55.999001	10763.5
57.034401	768203.8125
57.975498	553743.1875
58.972099	17673.449219
58.975201	21749.859375
58.978802	20794.349609
59.013699	462692.0
59.971199	55100.621094
61.988201	238064.40625
71.050201	12123.879883
85.029404	14837.05957
91.055496	17350.419922
94.042198	20266.279297
95.050003	131152.703125
97.065498	160146.203125
99.044899	28048.099609
102.116302	11408.860352
107.050201	215811.796875
107.086304	62242.828125
107.914597	11714.929688
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111.045097	17957.560547
119.050102	71722.71875
121.065804	129372.796875
122.0373	607000.6875
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133.064606	19055.490234
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135.070007	23740.859375
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138.064102	274571.6875
145.065399	22379.179688
146.073898	16008.400391
147.045105	17524.529297
147.081604	154770.5
148.052597	41739.890625
149.060806	1346107.0
150.065002	54911.441406
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165.092194	93652.726562
173.097595	15466.959961
175.076294	72695.09375
175.112595	213077.40625
176.084198	68064.21875
177.091797	72370.921875
179.107605	384202.59375
180.111893	17075.900391
187.076599	22805.480469
187.112	28931.179688
188.084595	35733.878906
189.0923	20448.509766
191.107895	54588.179688
201.092697	15630.320312
201.289505	19683.380859
203.107697	347175.6875
204.111893	16111.049805
205.123398	92011.65625
229.120407	24390.300781
233.118393	40350.96875
242.130707	22014.330078
243.138107	42329.789062
253.123093	29748.080078
256.109802	18721.859375
257.154785	726989.125
257.188599	38467.558594
258.15799	49774.039062
259.133911	365800.40625
259.168091	43498.890625
269.154205	37952.671875
271.134003	594414.375
272.136902	35698.53125
283.170807	75844.007812
284.141815	109365.0
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286.155609	40412.75
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301.180908	4570051.0
302.184113	311686.0
311.165192	2669205.0
312.16861	194207.296875
326.152191	159132.203125
327.537109	41940.238281
329.17569	26633620.0
330.179108	1854383.0
330.826294	39216.109375
341.175812	322691.59375
342.17749	14318.330078
359.18689	106241.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119144
PEPMASS=419.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cortisone - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119144
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119144
SCANS=2752
57.034401	449426.90625
57.464901	7097.629883
57.975498	345850.8125
58.978901	18297.050781
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59.971401	40353.511719
61.988201	198299.09375
67.211601	7522.47998
68.633797	7375.52002
73.029503	16464.830078
94.042503	12108.459961
95.050102	76140.90625
97.065598	102005.296875
97.955101	8836.5
99.044899	25933.160156
107.050201	151936.796875
107.086502	32097.800781
109.065903	1514623.0
110.0373	8345.070312
110.069298	36915.679688
111.045502	14031.330078
111.081703	12787.05957
116.928001	10179.320312
119.050102	43778.378906
121.065903	82066.976562
121.102097	11247.05957
122.0373	381174.90625
123.045097	410972.3125
123.081497	686054.625
124.048897	12640.280273
124.084999	20112.169922
125.060799	949487.125
126.063797	16938.009766
133.065598	11729.450195
135.045197	114023.601562
135.069901	13005.620117
135.081497	399354.0
136.052994	1233409.0
136.617706	9393.040039
137.060699	6042459.0
137.505005	8534.030273
138.064194	150167.0
145.065598	19579.789062
146.073395	9920.990234
147.081497	81605.492188
148.052902	41933.910156
149.060806	886658.125
150.065094	26278.349609
151.076202	38083.621094
161.097198	147264.59375
162.068405	46354.480469
163.076508	198141.296875
163.113602	14698.830078
164.083694	9664.929688
165.092407	51842.109375
171.102493	13364.790039
173.060593	9377.19043
175.076508	55018.089844
175.112701	123339.203125
176.083801	49303.199219
177.091705	33954.789062
179.107697	200108.0
187.112396	10579.219727
188.083694	19898.419922
189.092697	11829.580078
191.107407	27620.550781
203.107697	196277.0
205.122894	50339.871094
229.122803	18372.900391
233.119003	29559.089844
241.124496	13066.030273
243.138596	16266.599609
253.123795	16178.339844
256.109009	11828.490234
257.154694	391854.59375
257.186798	18012.699219
258.158112	27419.640625
259.133911	188283.90625
259.16629	14666.410156
269.153992	22401.199219
271.134094	334374.8125
272.1362	24361.990234
283.137787	15292.360352
283.170593	40270.429688
284.141693	71650.46875
285.150208	16550.339844
286.156708	25523.890625
296.141113	18354.650391
299.165009	120151.101562
301.180908	2570151.0
302.184509	188107.5
311.165314	1397314.0
312.16861	102206.0
326.152008	98419.632812
327.158813	16184.549805
327.5336	20325.150391
329.17569	14709070.0
330.179199	1071441.0
330.834106	16386.470703
341.175812	170173.296875
342.17691	14506.099609
359.187408	57605.761719
395.813202	9712.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119146
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenylpyruvate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)C(=O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119146
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119146
SCANS=2753
62.061001	41003.199219
74.439598	38633.929688
78.261101	43135.328125
78.634499	42628.351562
79.7174	41867.871094
102.552101	39172.199219
107.050003	2335933.0
107.059196	208099.703125
128.715698	37620.21875
152.634399	46434.359375
168.249405	49488.0
179.034607	371340.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119147
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenylpyruvate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)C(=O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119147
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119147
SCANS=2754
76.390297	41706.378906
89.550797	52159.550781
107.050003	2330015.0
107.059097	197429.09375
110.956703	49067.390625
117.896103	50938.230469
146.675797	45966.839844
179.034897	264112.0
179.376205	52598.679688
185.371902	48011.898438
202.101105	287.799988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119149
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenylpyruvate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)C(=O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119149
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119149
SCANS=2755
56.518799	49314.878906
67.879402	52795.890625
74.035698	59054.328125
103.576797	56088.589844
107.050003	2305488.0
107.0588	184352.90625
134.037292	64247.75
173.497406	181155.09375
179.035095	302423.8125
202.101303	283.309998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119151
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenylpyruvate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)C(=O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119151
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119151
SCANS=2756
56.268799	54529.660156
64.929199	52926.660156
69.762802	58587.050781
106.454002	46975.328125
107.050003	2041836.0
107.058899	182471.59375
164.821106	51684.460938
173.496094	137666.796875
179.034698	267194.5
193.407394	49285.75
201.036194	54201.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119153
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenylpyruvate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)C(=O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119153
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119153
SCANS=2757
55.6008	35400.179688
107.050003	1715412.0
107.0588	139032.296875
132.020599	46266.910156
134.037796	37898.679688
140.782303	41210.789062
179.034897	245296.09375
179.052902	59390.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119155
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenylpyruvate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)C(=O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119155
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119155
SCANS=2758
58.901901	9541.179688
69.987396	7852.990234
70.281998	8688.820312
83.629402	8792.480469
85.693001	10697.030273
91.0187	11442.620117
93.034401	20021.980469
106.041801	28007.689453
107.050003	7506718.0
107.059097	675591.625
107.063004	259152.296875
116.143997	10007.030273
121.029297	58612.261719
135.045105	211841.40625
135.057602	13666.070312
135.479904	8557.290039
151.039795	1367907.0
151.054993	73525.25
151.061096	55462.199219
179.034897	1926274.0
179.054001	92393.859375
179.062195	63205.878906
191.587494	9204.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119157
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenylpyruvate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)C(=O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119157
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119157
SCANS=2759
57.020901	86699.15625
63.5144	76016.710938
66.620598	76253.90625
66.6446	74089.328125
67.926003	94371.796875
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107.050102	18078270.0
107.059196	1660408.0
107.063103	579731.125
121.030098	163948.0
135.045303	475928.90625
151.039902	3391126.0
156.680099	87674.796875
202.101593	394.390015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119159
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenylpyruvate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)C(=O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119159
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119159
SCANS=2760
54.181	158861.0
60.640202	156953.5
107.050102	8410036.0
107.059196	747295.0
135.046402	198795.296875
151.039795	1801058.0
156.118805	149669.5
159.064301	152418.203125
173.497894	674495.3125
202.102097	503.100006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119161
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenylpyruvate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)C(=O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119161
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119161
SCANS=2761
51.806099	66407.03125
61.196602	63295.238281
63.778301	64216.070312
71.425697	60483.070312
81.990303	62649.070312
107.050102	5123798.0
107.059097	464696.5
117.745003	59379.210938
117.754303	55002.949219
135.045807	110514.898438
151.039902	1004989.0
151.054199	64575.839844
202.101501	476.140015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119164
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenylpyruvate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)C(=O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119164
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119164
SCANS=2762
52.536098	33989.019531
52.683399	33341.828125
68.461098	34242.769531
72.826599	30003.730469
78.109497	29136.779297
84.471199	33249.609375
107.050102	2320602.0
107.059196	199560.796875
121.0299	40880.878906
135.045105	71152.476562
151.039902	552602.5
172.622406	35028.28125
202.102097	492.119995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119167
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenylpyruvate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)C(=O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119167
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119167
SCANS=2763
55.752102	3433.97998
57.259201	4062.560059
57.975498	336886.40625
59.013599	203214.09375
60.5839	3977.879883
66.361198	3781.219971
70.197403	3661.939941
79.957199	11214.450195
84.990601	19414.199219
92.995697	13380.889648
93.034203	6751.049805
96.959999	5568.790039
107.050102	161344.09375
114.936096	138593.796875
134.037399	7042.0
135.928696	4590.850098
145.164307	3818.340088
173.501099	6363.370117
178.880295	164645.0
179.035904	26532.849609
179.057205	11821.480469
201.070007	8688.320312
201.286896	14936.080078
202.874496	15393.469727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119169
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenylpyruvate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)C(=O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119169
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119169
SCANS=2764
72.619499	56460.148438
80.733398	58484.558594
107.050301	25625130.0
107.356499	77755.039062
108.054001	77217.890625
121.029404	168386.09375
127.343498	58998.609375
135.045303	309046.1875
135.065506	64093.308594
151.0401	3334016.0
173.5056	128917.0
201.071396	146607.796875
201.2892	251544.703125
202.873901	232019.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119171
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenylpyruvate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)C(=O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119171
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119171
SCANS=2765
91.0187	26667.789062
93.0345	50470.539062
95.013603	15506.099609
101.0905	7801.759766
106.042503	59380.820312
106.746002	23862.259766
107.050201	17235960.0
107.355598	24608.699219
108.021896	13120.730469
109.028801	9456.370117
114.936302	14719.429688
120.021698	38296.171875
121.029602	98157.15625
135.045197	242731.703125
135.064407	19746.740234
151.0401	2042624.0
179.035004	1050943.0
179.881393	14799.660156
179.917999	19618.900391
180.038406	139817.203125
201.070496	15601.679688
201.291306	19978.410156
202.872498	20422.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119173
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenylpyruvate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)C(=O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119173
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119173
SCANS=2766
57.105202	8038.97998
91.019302	13793.549805
93.0345	42852.699219
106.042702	44152.339844
106.743698	18827.75
107.050201	17972260.0
107.358002	16002.650391
108.021599	17576.140625
114.936798	21713.029297
117.698402	8580.849609
120.021797	30574.460938
121.029503	110183.101562
135.045197	251752.703125
135.064407	15948.030273
151.040207	2083420.0
179.035004	1069337.0
179.882004	9481.94043
179.918793	13329.410156
180.038406	123959.5
187.238602	8460.349609
201.071793	13400.730469
201.284393	13146.459961
202.8759	12095.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119176
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenylpyruvate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)C(=O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119176
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119176
SCANS=2767
86.0327	6948.890137
89.844398	9145.69043
91.018898	15785.179688
93.0345	45872.0
95.013496	10899.330078
106.042603	66277.46875
106.744102	25696.960938
107.050301	18095630.0
107.357697	27691.119141
108.021797	15435.19043
114.936096	17346.019531
120.022202	23006.910156
121.029602	115906.296875
131.466995	9821.379883
135.045303	237564.59375
135.064407	15121.879883
151.040207	2023641.0
179.035004	1051994.0
179.918594	14236.740234
180.038406	128075.796875
201.071594	18209.019531
201.286499	24809.339844
202.876404	23475.429688
207.103897	12432.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119178
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenylpyruvate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)C(=O)O)O
INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
INCHIAUX=KKADPXVIOXHVKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119178
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119178
SCANS=2768
59.643902	8066.830078
91.0187	21132.080078
92.026703	12477.660156
93.034203	41249.441406
95.156601	9278.69043
106.042297	49363.78125
107.050102	17259670.0
108.021797	11760.719727
109.028801	11781.349609
114.936699	19439.589844
120.022202	22520.519531
121.029198	120373.0
135.045105	220498.796875
135.064194	12781.860352
151.039993	1894457.0
174.459702	8958.110352
179.034897	642685.625
179.516998	8595.959961
179.881104	11273.160156
179.9189	14324.169922
180.038101	138730.90625
201.072006	21122.980469
202.870697	9310.490234
207.953598	10013.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119180
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Hydroxyhippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119180
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119180
SCANS=2769
56.014301	8534.5
56.017502	7409.27002
57.909	7490.0
65.039398	150545.203125
65.0438	25382.710938
70.2342	9445.330078
81.034698	9056.379883
81.325699	8398.030273
86.891296	7073.430176
92.026604	1162937.0
92.033798	131021.398438
92.037003	36050.609375
93.027	130612.101562
93.034401	4087963.0
93.041801	450585.40625
93.044998	144505.40625
95.049896	45587.109375
105.034698	22525.259766
106.042198	98137.453125
108.022202	16186.530273
118.0298	36691.230469
118.0383	12667.69043
120.0215	26706.009766
120.045502	20928.740234
121.029297	456105.1875
121.040298	33965.890625
122.060898	73876.367188
123.044998	151315.703125
123.367302	8628.009766
132.045898	16385.210938
146.024094	26474.169922
148.040405	302827.40625
148.054504	22045.880859
150.055893	7530937.0
150.070908	426544.09375
150.076996	256480.09375
173.517593	17413.849609
176.034897	31192.699219
194.045807	2613478.0
194.067307	113960.0
194.076401	83473.296875
202.101807	201.029999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119183
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Hydroxyhippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119183
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119183
SCANS=2770
50.091099	8754.280273
50.5443	7746.569824
56.576199	6836.77002
65.039398	161596.40625
65.0438	26957.080078
73.809799	7986.899902
75.024101	10031.790039
86.605598	7667.419922
91.018997	10870.549805
92.019096	39596.5
92.026497	1288806.0
92.033798	132556.296875
92.037003	44974.761719
93.026901	144884.0
93.034302	4520882.0
93.041702	479876.90625
93.044899	164310.09375
95.013901	11494.200195
95.050003	61065.429688
105.034698	22725.130859
106.042198	107718.0
107.050499	17178.960938
108.021698	13650.160156
118.029602	46653.410156
120.0215	34242.171875
120.045898	18459.279297
121.029297	523622.09375
121.040199	34714.441406
122.060898	100507.101562
123.044998	155073.5
132.045105	34108.851562
146.024704	26668.939453
148.040298	332744.1875
148.054398	18668.810547
150.055893	7658897.0
150.070694	420153.6875
150.076996	264782.0
176.036499	15758.169922
194.0457	2613969.0
194.0672	110463.796875
194.076401	82581.34375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119185
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Hydroxyhippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119185
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119185
SCANS=2771
50.0737	8589.889648
56.014198	17681.720703
65.039398	161597.796875
65.043701	25888.060547
75.023903	11687.780273
84.201202	9009.200195
91.019302	10268.639648
92.026497	1150688.0
92.033798	127296.203125
92.037003	38773.300781
93.026901	131709.296875
93.034302	4197086.0
93.041702	473155.59375
93.044998	146188.40625
95.049896	47287.109375
97.686302	8215.660156
103.621696	8970.040039
105.034698	18635.890625
106.042099	99702.046875
107.050598	15211.459961
108.021599	17470.269531
118.029602	37298.039062
120.021599	30612.25
120.045998	18518.130859
121.029297	507648.90625
121.0401	40088.449219
122.060898	90395.242188
123.044998	167962.703125
123.055901	13152.200195
125.958801	9483.259766
132.045303	34108.039062
136.040604	8183.620117
143.096405	8352.179688
146.024994	27476.599609
148.040207	308608.40625
148.054398	18997.390625
150.055801	7684008.0
150.070694	442923.5
150.076996	265760.8125
176.035202	26721.880859
194.045593	2762584.0
194.067093	124891.703125
194.076401	88240.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119188
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Hydroxyhippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119188
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119188
SCANS=2772
51.260899	7979.97998
56.014	10624.919922
65.039398	142398.203125
65.0438	23056.580078
75.023903	12253.209961
91.019302	8534.950195
92.026497	1029250.0
92.033798	110917.296875
92.037102	36242.460938
93.026901	125350.203125
93.034302	3793271.0
93.041702	410402.1875
93.044998	148669.40625
95.050003	40726.390625
105.034599	20406.599609
106.042198	83236.953125
107.050301	9385.459961
108.021797	11558.099609
118.029602	37011.210938
120.021698	25354.509766
120.045799	18729.130859
120.055199	7419.899902
121.029297	419121.5
121.040298	28673.419922
122.060898	67927.976562
123.044899	112197.203125
132.045197	27426.359375
146.024902	22259.109375
148.040298	293161.59375
148.054596	14080.830078
150.055893	6651197.0
150.070801	382205.90625
150.076996	219628.90625
164.378693	9474.580078
176.035095	28165.550781
194.0457	2391805.0
194.0672	106385.796875
194.076401	74820.6875
202.101593	203.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119190
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Hydroxyhippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119190
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119190
SCANS=2773
52.556301	8986.370117
55.913898	7720.970215
59.115398	8698.570312
65.039398	113097.5
65.043602	17987.730469
67.609497	7809.669922
79.0112	8238.879883
83.078201	7925.540039
92.026497	895725.8125
92.033798	97738.53125
92.0373	28706.130859
93.034302	3201268.0
93.041702	355350.8125
93.044998	115289.203125
95.049896	35544.191406
103.931297	13244.519531
105.034798	15228.419922
106.042198	78729.65625
107.050003	10670.959961
110.814301	8940.269531
118.029701	29096.640625
120.0215	29014.259766
120.046303	16247.410156
121.029297	350145.3125
121.040199	26795.130859
122.060898	70949.648438
123.044998	100584.296875
132.045395	25584.089844
144.190598	8487.650391
146.024994	18873.390625
148.040298	250517.5
148.054703	14837.030273
150.055893	6015461.0
150.070801	350348.3125
150.076996	199711.40625
154.638596	8505.25
173.517502	21950.0
176.035995	18935.689453
194.045807	2126983.0
194.0672	97779.703125
194.076294	64240.96875
202.101593	293.940002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119192
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Hydroxyhippuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119192
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119192
SCANS=2774
75.926697	7770.569824
92.027496	31756.039062
93.034401	295960.0
93.041702	32241.509766
100.003899	8631.230469
101.414398	7922.209961
103.670502	9508.589844
122.060799	23403.970703
123.045403	17509.439453
132.045502	13808.790039
140.966995	7985.47998
148.0401	47643.058594
150.055801	18947450.0
150.070694	1164323.0
150.076996	646618.6875
151.296005	9079.209961
176.035294	102809.101562
194.045807	2050639.0
194.067307	96096.710938
194.076508	64012.441406
202.102203	358.730011
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119224
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Hydroxyhippuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119224
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119224
SCANS=2775
54.037701	8092.700195
67.335098	7091.120117
77.326302	8304.339844
92.027496	36972.621094
93.034401	238311.5
93.041801	27197.289062
122.061096	14750.820312
123.045502	14582.360352
141.080093	8740.950195
148.0401	31470.380859
150.055801	16332490.0
150.070694	950877.0
150.076904	550071.6875
150.601395	10575.860352
176.035095	94782.023438
194.045807	448167.6875
194.067001	22212.269531
202.101593	296.890015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119226
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Hydroxyhippuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119226
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119226
SCANS=2776
52.117401	8225.55957
57.068699	7508.109863
83.391899	7762.390137
92.027702	20326.589844
93.034401	132278.40625
93.041496	12404.700195
93.335098	7916.77002
103.931297	15090.019531
117.086304	9908.910156
122.060799	11052.839844
123.045403	13126.5
147.921097	69900.203125
148.040298	26782.230469
149.937302	28657.080078
150.055893	10276640.0
150.070801	600631.5
150.076996	346687.0
176.035202	54524.121094
194.0457	59532.519531
202.101303	371.420013
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119228
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Hydroxyhippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119228
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119228
SCANS=2777
65.039398	16629.390625
71.134804	3132.290039
76.969902	28077.429688
92.026497	118881.601562
93.034302	426982.59375
94.9804	8034.189941
95.050102	6450.120117
99.925499	18279.189453
106.042603	8023.410156
109.154198	3601.73999
116.928299	88952.492188
118.030296	4086.72998
120.022003	5558.319824
121.029404	37396.429688
122.060997	7110.370117
123.044899	10991.580078
130.993103	5901.310059
148.039993	21271.539062
150.055893	642338.8125
159.891907	6086.009766
176.895203	132108.203125
177.902893	197294.40625
194.045807	193429.40625
194.905899	329681.09375
201.071396	8841.950195
201.291199	6040.72998
202.870697	5448.189941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119230
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Hydroxyhippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119230
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119230
SCANS=2778
65.039703	18292.710938
76.970001	31473.380859
92.026703	139024.0
93.0345	557123.0
94.9804	5577.629883
95.050201	7558.879883
99.925598	15768.959961
106.042397	11280.089844
116.919296	4139.47998
116.928497	71838.953125
120.022003	4700.209961
121.029602	49859.359375
122.061096	7571.339844
123.045403	13424.719727
130.993301	4567.609863
148.040298	33188.609375
150.056107	814638.8125
173.485703	6792.419922
176.036301	3448.540039
176.895203	135296.90625
177.903107	176015.5
194.045898	252445.296875
194.905899	321635.5
195.344406	3429.75
201.070908	6472.259766
201.2883	10351.0
202.873901	10320.44043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119232
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Hydroxyhippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119232
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119232
SCANS=2779
65.039497	16551.429688
65.795799	3692.080078
76.969803	27483.490234
92.026497	108809.296875
93.034302	444174.1875
94.980499	8213.370117
95.049896	6306.990234
99.9254	19685.619141
106.042702	9842.129883
116.928299	82318.148438
118.030502	4522.459961
120.021103	5872.859863
121.029404	42481.691406
122.060997	4229.129883
123.045097	13108.570312
127.311897	5601.379883
130.993103	5793.799805
148.0401	25888.490234
150.055893	621147.375
176.895203	129700.0
177.903	187885.203125
194.045898	172825.0
194.078201	6019.47998
194.905899	335412.1875
201.071396	6501.370117
201.288605	9604.959961
202.873398	8932.360352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119234
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Hydroxyhippuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119234
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119234
SCANS=2780
54.917099	9149.049805
92.027	19087.150391
93.034302	418119.8125
105.771797	11171.129883
106.0578	9488.570312
122.061203	23636.539062
123.044701	30063.830078
135.985107	9112.719727
148.040497	94791.9375
149.549393	38343.261719
150.055893	28868020.0
150.565094	44434.449219
176.035294	140405.40625
194.045898	1746039.0
194.905807	239677.203125
195.029999	12459.05957
195.049393	160460.796875
201.287094	16613.599609
202.873398	21893.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119236
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Hydroxyhippuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119236
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119236
SCANS=2781
54.526901	58245.910156
77.198402	61467.929688
92.998703	57884.101562
93.034599	919252.625
123.045601	74363.523438
138.0616	72805.617188
148.0401	121883.296875
149.552002	132928.796875
150.056107	82584384.0
150.562698	102171.5
151.059799	140564.5
176.035294	377461.0
194.046005	95477.46875
201.070999	80909.070312
201.292404	197409.59375
202.870697	171010.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119238
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Hydroxyhippuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119238
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119238
SCANS=2782
53.716099	7571.160156
92.027397	29060.880859
93.034302	486608.40625
122.060699	30075.779297
123.044998	40640.050781
148.040497	86893.023438
149.049896	10859.820312
149.551498	43186.210938
150.055801	30402990.0
150.562897	39813.109375
150.575607	9166.419922
176.035095	171865.203125
194.045898	4158123.0
194.905594	228444.703125
195.049103	188651.5
201.291199	14026.280273
202.872803	17534.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119240
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=m-Hydroxyhippuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=XDOFWFNMYJRHEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119240
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119240
SCANS=2783
56.688099	92033.40625
58.963402	92004.59375
76.4375	109040.703125
93.034698	472252.90625
150.056107	43592432.0
160.757797	89515.226562
173.502899	283641.0
176.034805	222226.59375
201.071701	172007.40625
201.2892	385249.6875
202.873199	382856.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119243
PEPMASS=230.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2271703 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119243
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119243
SCANS=2784
56.294998	272134.90625
57.034302	1940338.0
57.037701	429374.5
72.045601	587154.3125
74.019302	2979657.0
74.024399	83144848.0
74.0298	12733750.0
74.032303	3080169.0
75.576302	285985.09375
81.034698	676430.8125
83.049896	4915817.0
84.0457	492270.8125
99.176498	297711.3125
100.003601	800759.1875
102.6091	275152.1875
107.2052	278139.3125
109.065697	2518618.0
111.081299	28345220.0
111.091003	2267029.0
111.0952	1000285.0
141.704605	297241.3125
142.123596	2515286.0
150.0923	1236635.0
168.102707	4602665.0
173.081696	1327538.0
173.496796	1015725.0
186.113495	2705280.0
212.092896	8506300.0
230.103394	62130632.0
230.131393	2141382.0
230.142899	1807002.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119245
PEPMASS=230.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2271703 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119245
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119245
SCANS=2785
56.014198	541024.3125
57.034302	2228195.0
61.701401	457191.0
72.045601	959086.6875
74.019203	3298739.0
74.024498	91936544.0
74.0298	13644100.0
74.032303	3499645.0
79.060097	446531.59375
83.049896	5655240.0
100.004204	1090360.0
109.065804	2018905.0
111.081299	28768280.0
111.090897	2473217.0
116.2388	483387.8125
142.123505	2753609.0
150.092896	743052.625
164.674393	465604.1875
168.102905	5765373.0
173.083099	918211.625
186.113495	3640118.0
202.101395	225.860001
212.092606	8994340.0
230.1035	65370540.0
230.131302	2464414.0
230.142593	1676205.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119247
PEPMASS=230.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2271703 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119247
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119247
SCANS=2786
53.201698	480289.59375
57.034401	2591717.0
72.045303	1300330.0
74.019203	2740160.0
74.024498	88490608.0
74.0298	12782350.0
74.032204	3527713.0
81.034897	526530.0
83.050003	4884152.0
83.056099	1120719.0
100.004097	1026862.0
107.469498	485407.09375
109.065697	2030176.0
111.081299	27261730.0
111.090897	2185223.0
142.123596	2642827.0
150.092606	712741.375
152.154907	460222.59375
168.102905	4272052.0
173.082001	1648755.0
173.498596	2847786.0
186.113205	3054875.0
202.101395	227.419998
212.092896	8040066.0
215.563095	481600.8125
230.1035	63197860.0
230.131104	2044720.0
230.1436	1889617.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119249
PEPMASS=230.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2271703 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119249
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119249
SCANS=2787
52.154301	411274.09375
57.034302	1792923.0
69.3395	460033.0
72.045601	712116.625
74.019203	2395453.0
74.024399	70632000.0
74.029701	10575570.0
74.032204	2338962.0
76.862	381286.1875
81.034698	666366.6875
83.049896	3740335.0
83.556396	457324.90625
100.004204	882150.3125
109.065697	1852115.0
111.081299	24015980.0
111.090897	2173369.0
142.123505	2151296.0
161.294296	496077.3125
168.102905	4047605.0
170.118607	417817.90625
173.082108	989954.3125
173.496307	1597825.0
186.113297	2444543.0
202.1017	256.459991
212.092697	7991988.0
230.103302	57668088.0
230.130997	2042385.0
230.143204	1722545.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119251
PEPMASS=230.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2271703 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119251
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119251
SCANS=2788
57.034302	1176980.0
57.037498	696244.0
72.045601	683698.625
74.024498	52646060.0
74.0298	7981503.0
74.032303	1924673.0
75.466301	370747.59375
79.957497	347974.90625
80.270699	315674.59375
82.938797	352293.5
83.050003	2875415.0
100.004097	531738.6875
109.065804	1368294.0
111.081398	18036220.0
111.090897	1579576.0
129.571304	379234.09375
135.658493	398798.5
136.427994	389281.0
142.123703	1274658.0
150.093002	459376.5
168.102997	2881746.0
173.083099	887587.375
186.113297	1539472.0
212.092804	6216150.0
230.1035	41815300.0
230.131195	1293910.0
230.142807	1068489.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119253
PEPMASS=230.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2271703 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119253
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119253
SCANS=2789
74.019203	1378393.0
74.024498	42166700.0
74.0298	6255545.0
74.032303	1502815.0
83.050003	1559430.0
100.003799	12197410.0
100.012001	1226858.0
104.502197	254731.796875
109.065598	385654.59375
111.081299	55046312.0
111.090897	4699361.0
111.0952	1910190.0
142.123703	771230.1875
150.0923	3899231.0
168.102905	30686070.0
168.120193	1627177.0
168.127899	1007153.0
173.081802	6183057.0
173.495499	701961.8125
184.919907	237821.09375
186.113495	10023000.0
202.101593	354.25
212.092804	72659904.0
212.117706	2870026.0
212.128296	2065255.0
230.1035	845757.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119255
PEPMASS=230.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2271703 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119255
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119255
SCANS=2790
74.024498	37925860.0
74.0298	5386161.0
74.032303	1464534.0
74.161697	449677.09375
83.050003	1460195.0
84.437698	540725.3125
100.003799	10102290.0
100.011597	851403.125
101.898102	531658.3125
111.081299	46431200.0
111.090897	4097700.0
142.264297	514962.09375
150.092194	3927414.0
167.6371	544723.375
168.102905	26354690.0
168.120407	1268067.0
173.081802	6246084.0
184.192596	540589.875
186.113403	9277781.0
202.101898	573.98999
212.092804	66964440.0
212.117905	2656878.0
212.127899	1855302.0
212.430298	596636.6875
230.832306	529368.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119256
PEPMASS=230.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2271703 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119256
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119256
SCANS=2791
64.618698	286322.1875
74.024498	16598150.0
74.0298	2474056.0
74.032501	676386.125
82.113701	312239.3125
83.050003	577203.875
100.003799	4418201.0
111.081299	21545560.0
111.090797	1891283.0
150.092102	1250218.0
168.102905	12141860.0
168.120407	616158.5
173.081802	3000475.0
173.495407	672193.375
178.204193	375084.40625
186.113495	4004782.0
202.102402	492.839996
212.092804	29133320.0
212.128403	935815.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119259
PEPMASS=230.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2271703 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119259
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119259
SCANS=2792
65.388802	167832.59375
74.024498	4970416.0
74.0298	810987.375
82.344398	175752.703125
100.003799	1397596.0
100.011803	367260.3125
111.081299	6224791.0
111.090897	595066.8125
150.093201	412420.0
168.102997	3822840.0
173.081894	702259.375
173.0979	192788.0
186.113403	1472260.0
202.102005	674.309998
212.092804	10144940.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119261
PEPMASS=230.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2271703 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119261
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119261
SCANS=2793
56.014099	4037.850098
56.4874	3457.72998
57.0345	67941.296875
59.014198	4091.070068
67.055397	6645.589844
72.045403	26351.609375
73.849998	5579.169922
74.024696	2883199.0
74.200401	3951.379883
75.028099	5725.359863
81.034401	16484.199219
83.050102	167081.796875
84.045403	8233.639648
100.003998	29645.179688
109.066002	61594.339844
111.081596	833554.375
112.085098	5500.660156
116.452003	3657.25
124.113098	5111.77002
140.108597	3945.540039
142.123703	66440.882812
150.092499	22711.140625
168.102997	146672.5
173.082001	31484.919922
173.485703	7146.569824
186.113495	89439.796875
201.070908	4178.379883
201.289703	8421.240234
202.872299	6614.02002
212.092896	256922.90625
230.103195	1490593.0
231.1064	15096.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119263
PEPMASS=230.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2271703 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119263
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119263
SCANS=2794
56.013901	11147.549805
57.034401	87753.492188
67.055298	9831.839844
72.045303	36282.070312
74.024597	3541851.0
81.034401	31581.429688
83.050102	206180.796875
84.045502	11197.5
87.547203	7910.27002
100.003799	32633.369141
109.065804	72946.023438
111.081497	989017.3125
140.108505	9579.950195
141.688095	8202.94043
142.123703	77637.0
150.092499	23192.519531
152.060104	7640.310059
168.102997	147424.09375
173.081802	33855.050781
186.113297	111651.601562
201.286407	21540.960938
202.872803	14427.330078
212.093002	346798.0
230.103195	1922592.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119265
PEPMASS=230.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2271703 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119265
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119265
SCANS=2795
57.0345	58901.460938
64.1353	10865.259766
66.621201	10818.330078
67.200302	10605.799805
72.045601	15528.290039
74.024696	2345923.0
80.366997	12353.879883
81.034698	16865.210938
83.050201	118465.101562
84.529503	11098.549805
100.003601	16360.259766
109.066002	48564.578125
111.081596	628112.0
142.123795	49211.730469
150.092804	18608.779297
168.102997	118773.296875
173.080795	28948.910156
173.485794	16833.490234
186.113495	70290.289062
201.287994	40724.839844
202.874207	40991.371094
212.092896	202951.5
230.103104	1253763.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119267
PEPMASS=230.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2271703 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119267
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119267
SCANS=2796
50.157299	8039.680176
57.034401	17333.400391
61.6283	8357.980469
74.024597	730397.3125
78.764	7984.990234
83.050003	36556.179688
89.810097	8182.299805
101.859001	8469.209961
109.065804	9452.69043
111.081497	199339.09375
142.123993	18395.380859
168.103104	37146.5
186.1138	15754.709961
201.070908	13367.44043
201.291	26793.210938
202.871399	24245.160156
212.093002	51482.679688
230.103195	387932.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119269
PEPMASS=230.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2271703 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119269
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119269
SCANS=2797
58.5312	3963.72998
60.624901	3645.129883
74.024399	162762.5
83.049698	12004.80957
111.081299	39383.039062
131.6577	4202.890137
165.712006	3747.169922
168.1026	5800.169922
186.113495	7379.810059
201.072296	4949.029785
201.285599	5029.209961
202.876694	7129.709961
212.093002	16685.880859
224.081406	4165.899902
230.1035	82857.960938
230.604996	3900.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119271
PEPMASS=230.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2271703 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119271
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119271
SCANS=2798
74.024696	3155400.0
81.034599	17122.160156
83.050102	120524.101562
100.003899	1052472.0
109.066002	27759.029297
110.757698	5210.379883
111.081497	4863419.0
111.405602	4808.290039
124.113403	11046.320312
142.123596	76410.132812
150.092499	368185.09375
168.102997	2611884.0
169.1073	8655.0
173.081894	559868.625
173.502396	5831.939941
186.113403	869076.3125
194.080994	6718.75
202.877396	5902.399902
211.238495	4689.850098
212.092804	5977476.0
212.949295	7025.939941
213.095993	19080.509766
230.103195	5649194.0
231.1064	445336.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119273
PEPMASS=230.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2271703 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=HXATVKDSYDWTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119273
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119273
SCANS=2799
65.819099	70445.679688
68.500298	66152.59375
73.101303	65848.632812
74.024696	35882800.0
81.0345	175536.09375
83.050201	1109742.0
97.852097	63091.910156
100.003899	9515426.0
109.066002	218368.59375
109.957397	68332.367188
111.081596	43412380.0
115.793404	74730.1875
142.123703	754415.6875
150.092499	2846987.0
168.102997	22210740.0
173.081894	5053935.0
186.113403	7498913.0
201.070801	160562.796875
201.287506	208322.5
202.875595	209208.59375
211.589706	78152.523438
212.092896	52279460.0
212.948502	110565.5
230.103302	4280827.0
231.106293	2419689.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119275
PEPMASS=283.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=olmelin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119275
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119275
SCANS=2800
70.055099	338183.5
91.018799	1199446.0
104.026497	1314202.0
104.0336	365851.8125
107.014503	515027.09375
119.141197	325723.90625
132.021393	11310910.0
134.037094	984198.125
135.008606	1929756.0
142.042999	513277.09375
143.050797	342947.59375
151.003693	899711.6875
153.0186	884809.6875
154.041901	1183655.0
167.050003	2008572.0
168.059296	587888.875
179.051605	357470.40625
180.058899	294659.90625
182.036804	340973.0
183.045105	1154227.0
184.052902	1935540.0
195.045105	4559342.0
196.052505	976906.5
198.032593	534382.375
211.039993	14101330.0
212.047897	2701077.0
223.0401	4027816.0
224.047699	2868315.0
226.026703	1702585.0
239.035004	14801740.0
239.726898	274898.3125
240.042603	4052183.0
250.029404	407156.6875
267.03009	13671820.0
267.063812	439831.59375
267.471893	328618.5
268.037811	54253500.0
268.088287	1508270.0
283.06131	57022540.0
283.116608	1581287.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119278
PEPMASS=283.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=olmelin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119278
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119278
SCANS=2801
56.500198	276699.3125
65.003403	296683.59375
66.904701	277349.09375
91.0187	1128661.0
104.026497	801269.6875
107.013901	471574.3125
132.0215	9228126.0
134.037598	674686.125
135.008499	1536379.0
142.042206	858385.625
143.050003	429480.1875
147.008804	369383.90625
151.003296	1105663.0
151.0159	300597.40625
153.019501	799018.375
153.0327	282079.90625
154.042297	1341649.0
156.057693	360453.8125
167.050095	2059133.0
170.036499	348274.5
173.498901	950345.8125
179.050507	391660.09375
180.057693	529926.8125
183.045105	929687.375
184.052902	1669890.0
192.064499	299915.1875
195.044998	3771196.0
196.052597	1530098.0
198.033707	415795.90625
210.034607	381845.59375
211.0401	13191320.0
212.047897	2038339.0
223.039993	4013978.0
224.047699	2919878.0
226.027496	1810537.0
239.035004	13846360.0
240.042694	3549465.0
241.448105	292187.3125
267.030212	12700730.0
268.037811	50903780.0
268.088898	1469475.0
283.06131	58936760.0
283.115814	1480105.0
284.064911	323517.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119280
PEPMASS=283.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=olmelin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119280
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119280
SCANS=2802
51.0396	334632.6875
56.6931	333356.6875
61.555901	358790.40625
63.024101	491268.5
65.003304	367164.5
88.490997	306521.09375
91.0186	937213.0
104.026703	1164211.0
107.013901	462708.5
109.926102	391771.6875
123.231903	302223.8125
132.0215	10364490.0
134.037903	689174.875
135.008499	1214783.0
142.042603	455209.6875
147.009399	591252.0
151.003296	966233.5
153.020203	770630.125
153.032303	370380.09375
154.042099	1163377.0
158.163193	317504.90625
167.050095	1970094.0
168.057907	333914.5
183.045502	1565677.0
184.052704	1557577.0
184.069595	388186.1875
195.044998	4466203.0
196.052994	1553322.0
211.039993	13060180.0
212.048004	2093252.0
223.039902	3925662.0
224.047897	2835551.0
226.027206	1699005.0
239.034897	14093770.0
240.042694	3897655.0
267.030212	11655030.0
268.037689	51813728.0
268.088104	1327082.0
283.06131	61647512.0
283.116608	1802551.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119283
PEPMASS=283.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=olmelin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119283
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119283
SCANS=2803
53.244099	295950.90625
68.102097	339734.09375
91.0187	1153857.0
91.024696	476488.6875
91.698898	315012.8125
104.026703	1284014.0
104.033798	347119.8125
107.014397	485155.8125
108.148201	336537.6875
130.042496	337488.90625
132.021606	11086750.0
134.038498	601740.5
135.008698	1837419.0
142.043106	619202.3125
143.050201	528029.375
147.008804	426352.90625
151.003403	1001690.0
153.019699	707360.125
154.042297	987972.1875
156.058594	394127.3125
167.050201	1866913.0
168.058105	409133.09375
179.050995	411940.0
180.058701	397726.3125
183.045502	1170263.0
184.052902	1533153.0
195.044998	4476085.0
196.052902	1365379.0
198.032898	486482.40625
199.039307	484799.90625
211.039993	12938290.0
212.048096	2133008.0
223.039703	3463827.0
224.047897	3224890.0
226.027496	1988491.0
239.035095	14247640.0
240.042801	4826735.0
267.030212	12296980.0
268.037903	49940528.0
270.317596	424657.6875
283.061401	60716800.0
283.115814	1671142.0
284.065796	497096.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119285
PEPMASS=283.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=olmelin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119285
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119285
SCANS=2804
50.998402	344231.8125
63.024101	441615.90625
80.917603	299980.6875
91.019096	728356.8125
102.314003	401484.3125
104.026802	641793.8125
128.445099	349448.0
132.0215	7969835.0
134.037994	518338.90625
135.008499	1159382.0
142.042404	396367.40625
147.009201	416899.1875
151.004593	658468.375
153.019104	792485.8125
154.043198	569335.375
156.148407	338559.09375
166.043198	437651.09375
167.050095	1604740.0
170.038406	425518.3125
180.059402	401726.6875
183.045593	896515.625
184.053207	1486377.0
195.044998	3047708.0
196.052902	1379386.0
198.034103	357163.09375
199.039307	346440.90625
202.101303	282.100006
211.0401	11321830.0
212.048294	1574686.0
222.170395	329172.8125
223.039993	3043431.0
224.047607	2056870.0
226.0271	1603397.0
239.034897	10901120.0
239.064407	496082.1875
240.042694	3150080.0
267.03009	9084128.0
267.065186	378573.90625
268.037811	48892740.0
268.088287	1449250.0
283.061401	59414460.0
283.115997	1553475.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119287
PEPMASS=283.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=olmelin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119287
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119287
SCANS=2805
77.849998	239395.5
92.962196	247487.796875
118.786797	284634.8125
125.094704	268834.59375
173.518997	659155.0
181.917404	236210.5
198.955994	249541.5
202.101898	513.289978
268.037689	172815008.0
268.072601	5593089.0
268.088593	4920889.0
269.04361	686138.375
283.06131	53358672.0
283.116486	1512750.0
284.065887	415692.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119289
PEPMASS=283.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=olmelin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119289
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119289
SCANS=2806
81.997902	258179.5
108.901497	298378.09375
202.101593	463.25
267.030212	365056.0
268.037689	235159008.0
268.072601	7532798.0
268.088593	6827549.0
269.042786	727307.3125
283.06131	80288944.0
283.116486	2280599.0
284.063293	829913.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119291
PEPMASS=283.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=olmelin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119291
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119291
SCANS=2807
83.020203	278382.1875
150.425598	290448.5
173.518402	827045.625
175.941696	297462.6875
202.102005	582.200012
208.262695	324609.8125
240.465607	305746.40625
267.032898	368060.90625
268.037811	206935808.0
268.072601	6562577.0
268.088501	5983376.0
283.06131	65344720.0
283.116302	1866197.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119293
PEPMASS=283.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=olmelin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119293
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119293
SCANS=2808
87.800697	272305.6875
91.970596	281128.09375
97.1847	290823.6875
121.138496	260407.703125
125.091301	243464.90625
173.497604	585910.125
202.111298	578197.6875
268.037811	174375200.0
268.072815	5836469.0
268.088806	5129695.0
269.043213	466654.3125
283.06131	52738340.0
283.116699	1582722.0
284.064514	380005.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119295
PEPMASS=283.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=olmelin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119295
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119295
SCANS=2809
60.131599	22038.810547
63.023998	213127.09375
63.345798	18698.539062
65.003304	145969.703125
71.630402	20838.160156
73.721397	21333.699219
83.013702	124304.898438
90.431297	23166.419922
91.018898	480103.3125
92.026901	49644.269531
96.714401	21251.130859
104.026802	594145.375
105.318703	22291.289062
106.0056	27357.619141
107.014	300106.1875
117.034698	32158.949219
120.021599	52238.929688
121.029198	55112.960938
123.007896	25910.410156
123.045898	28611.259766
130.042801	61641.148438
132.021698	3846514.0
133.025299	35045.558594
134.037506	253241.5
135.008896	802435.875
142.042404	186075.40625
143.050293	64185.601562
147.008804	134284.796875
148.016205	24211.009766
151.003693	336535.0
153.019302	196929.0
153.032196	33880.640625
154.042496	401384.90625
155.049103	32957.929688
156.058197	132696.796875
158.037292	40994.320312
166.042603	100536.203125
167.050293	778982.625
168.057907	180070.796875
169.026993	30185.5
170.037796	76599.632812
171.045303	64978.460938
172.052597	24713.5
173.483398	40499.480469
178.041901	56749.308594
179.049896	147258.5
180.057907	188164.5
182.037506	84274.460938
183.044998	495828.59375
184.052704	724485.3125
184.071198	43782.191406
194.036102	45855.761719
195.045197	1495324.0
196.052795	651131.8125
197.024597	45209.289062
198.031998	163583.203125
199.0401	142683.296875
200.046906	58037.679688
201.2901	53685.25
202.870499	52855.328125
210.031494	81373.617188
211.039993	4958048.0
212.047394	945930.0
213.051697	27626.050781
222.031998	123689.398438
223.039902	1738332.0
224.047699	1387843.0
224.072998	54098.539062
225.018997	68001.570312
225.049698	37750.980469
226.026993	835139.5
239.034805	6530476.0
240.042297	1966474.0
241.046799	27494.160156
250.026901	116367.5
251.035004	65713.796875
266.833588	46937.121094
267.029999	6041919.0
268.037506	28421590.0
269.041107	768612.375
269.248993	61319.269531
281.755005	71161.226562
283.060913	32912310.0
284.064392	950513.8125
284.375488	75624.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119297
PEPMASS=283.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=olmelin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119297
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119297
SCANS=2810
54.777	153670.09375
63.023899	257465.796875
80.203102	140298.703125
91.018799	435213.3125
93.869003	153116.59375
104.026604	592084.375
107.013802	199964.09375
116.4711	125530.5
132.021698	4043686.0
134.037399	303178.5
135.008606	948391.375
135.069397	160246.203125
151.003296	395128.59375
154.042603	446408.1875
167.050095	804762.8125
168.0578	196690.90625
173.485794	288440.59375
179.050003	193045.5
179.370193	144028.59375
180.059097	198103.703125
183.045395	399127.6875
184.052902	915759.625
194.035797	207451.5
195.045105	1888793.0
196.052505	486586.3125
201.072098	299633.6875
201.289093	279022.40625
202.873703	330428.3125
211.0401	5838819.0
212.047394	1093531.0
219.096695	147933.203125
223.039993	2251131.0
224.047607	1546417.0
226.027405	988319.8125
239.035004	7665337.0
240.042694	2544767.0
250.025803	219383.40625
263.409607	151310.59375
267.03009	7796829.0
268.037903	37469592.0
269.041107	930278.8125
269.311493	164603.59375
283.061401	49121800.0
284.064697	1474757.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119299
PEPMASS=283.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=olmelin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119299
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119299
SCANS=2811
70.909103	112302.101562
80.472603	105183.796875
89.4328	119803.101562
98.571899	118815.398438
104.026901	256861.5
108.879799	127546.101562
132.021698	1568983.0
135.008698	280886.6875
151.004807	182927.0
154.044098	146212.296875
154.112106	123360.0
167.0504	271412.1875
183.044693	166981.5
184.052399	200010.59375
195.045395	597726.0
201.070999	225376.703125
201.287506	495107.5
202.874893	409530.0
211.039902	1800414.0
212.047302	372449.1875
223.039703	750186.125
224.047607	659687.625
226.026993	377040.3125
234.719193	131423.203125
239.034805	2641574.0
240.042496	864561.8125
240.171005	130022.796875
267.029785	2654249.0
268.037689	14081490.0
269.041504	410202.40625
283.061188	16752840.0
283.264313	292200.8125
284.065308	442601.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119302
PEPMASS=283.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=olmelin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119302
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119302
SCANS=2812
91.018898	29207.359375
104.026802	22467.390625
107.013802	11745.889648
121.029602	9728.469727
132.021805	179354.40625
134.037903	12288.349609
134.645798	8908.780273
135.008804	39299.558594
142.0439	9565.769531
145.744095	8968.070312
147.330505	8257.900391
153.019302	13280.450195
154.041794	19057.369141
167.051102	21526.169922
183.011795	31555.640625
183.045303	19444.380859
184.052704	35542.171875
195.045395	83906.007812
196.052902	32251.380859
198.032196	12118.030273
201.290298	30104.589844
202.872101	34106.089844
211.0401	235857.703125
212.047195	52780.480469
223.039902	84795.71875
224.047897	67245.382812
226.026993	52979.621094
239.034698	327394.90625
240.042206	110088.101562
267.029785	303205.40625
268.037598	1565414.0
269.041412	41968.371094
283.061096	1915710.0
283.136292	48423.96875
283.264099	154319.09375
284.064209	52781.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119304
PEPMASS=285.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1792831 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCCC(=O)O)CCCCCCC(=O)O
INCHI=InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
INCHIAUX=QQHJDPROMQRDLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119304
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119304
SCANS=2813
57.034302	1059726.0
57.0378	231076.5
62.822498	145312.0
69.034798	276106.1875
83.050201	171639.296875
87.575798	134302.203125
91.017502	125411.898438
159.891006	140672.90625
174.100098	134674.59375
191.758698	141204.203125
195.175598	489272.3125
221.191193	984793.3125
223.206802	91922872.0
223.233398	3204858.0
223.244598	2526797.0
224.210907	297183.1875
239.201797	135598.796875
241.217407	1834638.0
267.196686	36948160.0
267.247314	1032113.0
285.207397	114049400.0
286.210907	406195.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119306
PEPMASS=285.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1792831 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCCC(=O)O)CCCCCCC(=O)O
INCHI=InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
INCHIAUX=QQHJDPROMQRDLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119306
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119306
SCANS=2814
56.602901	753091.1875
57.034599	1425014.0
63.1768	776389.375
84.181602	686038.3125
91.871803	789113.625
99.635902	729542.8125
119.687401	807239.125
221.191895	1132541.0
223.206802	164882896.0
223.233398	5232146.0
241.216995	4297357.0
267.196594	71650608.0
267.247101	1942643.0
285.207397	228835504.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119309
PEPMASS=285.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1792831 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCCC(=O)O)CCCCCCC(=O)O
INCHI=InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
INCHIAUX=QQHJDPROMQRDLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119309
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119309
SCANS=2815
57.034401	1081058.0
82.100601	1114888.0
89.737099	1079115.0
90.544899	987251.0
102.788803	1021025.0
106.644897	1005116.0
109.820198	983141.0
135.624298	1068143.0
155.957504	1050455.0
198.306305	1031367.0
202.101196	247.259995
221.190308	1755997.0
223.206802	135048608.0
223.233704	4691744.0
223.244003	3443033.0
241.216904	3339685.0
267.196594	55523208.0
285.207397	203133504.0
286.269897	1179211.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119311
PEPMASS=285.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1792831 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCCC(=O)O)CCCCCCC(=O)O
INCHI=InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
INCHIAUX=QQHJDPROMQRDLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119311
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119311
SCANS=2816
53.638199	1094517.0
57.034698	1278718.0
173.495804	2421501.0
202.1017	316.170013
223.206802	90137376.0
223.233093	2890069.0
241.217896	2098918.0
267.196686	40128020.0
285.207489	144730704.0
286.212708	1582258.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119313
PEPMASS=285.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1792831 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCCC(=O)O)CCCCCCC(=O)O
INCHI=InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
INCHIAUX=QQHJDPROMQRDLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119313
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119313
SCANS=2817
65.963097	603285.125
89.0439	630947.125
134.009003	654364.3125
169.294296	666169.3125
173.498505	2070013.0
179.820404	666968.0
223.206802	40497488.0
223.2332	1339949.0
226.324997	795327.6875
241.219101	1296832.0
259.489014	717471.125
267.196503	16640790.0
285.207306	52822220.0
287.424408	624154.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119315
PEPMASS=285.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1792831 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCCC(=O)O)CCCCCCC(=O)O
INCHI=InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
INCHIAUX=QQHJDPROMQRDLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119315
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119315
SCANS=2818
95.191902	889553.8125
104.686302	924477.375
157.681396	901518.1875
173.498505	3060352.0
202.101593	421.859985
223.206802	594452608.0
223.233597	20331590.0
223.244705	15607220.0
241.217407	10214520.0
267.196686	355146816.0
267.231201	11565730.0
267.247101	9943775.0
285.207489	39059680.0
285.244812	1033329.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119317
PEPMASS=285.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1792831 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCCC(=O)O)CCCCCCC(=O)O
INCHI=InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
INCHIAUX=QQHJDPROMQRDLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119317
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119317
SCANS=2819
79.482803	975842.6875
101.923798	1072293.0
105.064301	1142926.0
157.427399	1060999.0
161.270401	1168046.0
173.497894	2471407.0
174.980804	1254453.0
202.101501	521.580017
223.206802	196026400.0
223.233505	6658273.0
223.244995	4902934.0
241.218597	2455243.0
267.196686	117886896.0
267.246796	3014732.0
285.207397	8688469.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119319
PEPMASS=285.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1792831 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCCC(=O)O)CCCCCCC(=O)O
INCHI=InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
INCHIAUX=QQHJDPROMQRDLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119319
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119319
SCANS=2820
74.164597	333516.6875
78.066498	319634.1875
140.292892	412514.59375
176.354095	382744.1875
202.101196	484.220001
223.206802	56386688.0
223.233704	1826704.0
223.244598	1453023.0
241.217407	572217.375
267.196594	33549490.0
285.207703	2606997.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119321
PEPMASS=285.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1792831 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCCC(=O)O)CCCCCCC(=O)O
INCHI=InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
INCHIAUX=QQHJDPROMQRDLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119321
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119321
SCANS=2821
57.034698	123462.296875
58.047298	62033.699219
59.013699	727603.375
68.4897	79013.132812
89.621597	84652.929688
201.070908	102255.601562
201.2883	301463.90625
202.873505	331516.8125
221.190796	142269.40625
223.206604	14735910.0
224.2099	411918.6875
241.217102	335599.40625
267.196594	10114830.0
268.200195	319210.3125
285.207001	31131190.0
286.210388	809335.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119323
PEPMASS=285.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hexadecanedioic acid [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCCC(=O)O)CCCCCCC(=O)O
INCHI=InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
INCHIAUX=QQHJDPROMQRDLA-UHFFFAOYSA-N
PUBMED=10459
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119323
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119323
SCANS=2822
57.034401	190023.0
58.4958	85646.59375
59.013802	785447.3125
59.019402	86018.15625
64.993698	97246.546875
107.688499	92576.179688
201.070007	140621.5
201.288895	148190.5
202.872192	151502.90625
221.191498	111184.601562
223.206497	15839810.0
224.210098	429776.09375
232.2061	129454.898438
241.216797	326994.3125
264.998108	110842.703125
267.196503	11036600.0
268.199707	252593.203125
285.207001	32829460.0
286.21051	968480.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119325
PEPMASS=285.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1792831 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCCC(=O)O)CCCCCCC(=O)O
INCHI=InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
INCHIAUX=QQHJDPROMQRDLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119325
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119325
SCANS=2823
57.034698	195486.90625
59.013802	683411.3125
59.452099	89120.453125
61.426201	101255.296875
71.401398	82594.9375
86.113197	83773.617188
195.176407	114700.203125
201.287506	161276.5
202.875107	242270.40625
212.803802	100708.601562
221.190308	214876.296875
223.206604	16136000.0
224.210297	374063.8125
241.217102	437375.1875
267.196686	10638490.0
268.199585	298201.09375
285.207092	29307880.0
286.210205	947858.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119327
PEPMASS=285.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1792831 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCCC(=O)O)CCCCCCC(=O)O
INCHI=InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
INCHIAUX=QQHJDPROMQRDLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119327
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119327
SCANS=2824
57.0345	169685.90625
59.013699	792291.875
95.142998	92031.960938
96.413803	102560.898438
112.272499	78934.953125
121.560898	90206.34375
129.012894	90447.101562
201.071198	191592.09375
201.289307	210670.796875
202.873596	212523.203125
221.188995	134132.59375
223.206604	11035840.0
224.2099	352868.3125
225.110596	93123.773438
241.216705	324159.59375
267.196594	7624848.0
268.198608	178469.796875
285.207092	19696510.0
286.210693	549771.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119329
PEPMASS=285.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1792831 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCCC(=O)O)CCCCCCC(=O)O
INCHI=InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
INCHIAUX=QQHJDPROMQRDLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119329
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119329
SCANS=2825
55.8237	65989.6875
57.0345	75032.09375
59.013802	793157.375
61.988098	61406.28125
62.941898	59392.050781
63.691299	65691.570312
91.191399	60988.910156
101.171303	54654.410156
163.827805	71324.6875
201.070297	166256.796875
201.289001	194937.40625
202.872803	172351.09375
221.188995	66236.703125
223.206604	6882129.0
224.210495	112964.398438
229.153595	72022.867188
241.216904	181281.796875
267.196594	4689415.0
268.198914	163673.90625
285.207092	14811480.0
286.21051	460534.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119331
PEPMASS=285.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1792831 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCCC(=O)O)CCCCCCC(=O)O
INCHI=InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
INCHIAUX=QQHJDPROMQRDLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119331
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119331
SCANS=2826
79.359299	869256.0
90.251297	848939.6875
98.590897	740011.375
102.586197	686558.1875
104.305603	848293.375
152.467407	904535.0
201.071304	2048806.0
201.290894	3023015.0
202.871399	3464132.0
223.206696	629833024.0
224.127594	1336331.0
224.210495	3838135.0
241.216995	10668800.0
267.196594	490624800.0
268.200806	2418823.0
268.400909	988207.8125
285.207214	46824960.0
286.210907	9740793.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119333
PEPMASS=285.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1792831 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCCC(=O)O)CCCCCCC(=O)O
INCHI=InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
INCHIAUX=QQHJDPROMQRDLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119333
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119333
SCANS=2827
79.709999	995217.3125
85.846497	975518.125
96.083702	1074814.0
98.855003	1094200.0
107.338799	1017701.0
181.290497	1281160.0
197.979599	920875.0
201.071304	2597136.0
201.287094	3967342.0
202.875198	4064576.0
222.289703	1155954.0
223.206696	679580288.0
224.210602	3617006.0
241.217102	13437390.0
267.196686	549603776.0
268.200806	2789208.0
285.207214	49230512.0
286.211304	5318784.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119336
PEPMASS=285.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1792831 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCCC(=O)O)CCCCCCC(=O)O
INCHI=InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
INCHIAUX=QQHJDPROMQRDLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119336
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119336
SCANS=2828
83.411301	951466.375
94.4664	919851.125
201.071304	2086761.0
201.291595	3190134.0
202.871094	3208938.0
223.206604	624984384.0
224.211105	2856903.0
241.2173	11185390.0
267.196808	483114400.0
268.200989	1934834.0
285.207397	47554280.0
286.21051	4757811.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119339
PEPMASS=285.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1792831 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCCC(=O)O)CCCCCCC(=O)O
INCHI=InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
INCHIAUX=QQHJDPROMQRDLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119339
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119339
SCANS=2829
92.594299	995019.375
159.468399	956439.875
201.070908	1934534.0
201.287598	4183601.0
202.873901	3996266.0
223.206696	409305696.0
224.210297	6879343.0
241.217194	7266746.0
267.196594	327298592.0
268.199707	5822969.0
285.207001	20047760.0
286.211395	3724663.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119341
PEPMASS=285.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1792831 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCCCCC(=O)O)CCCCCCC(=O)O
INCHI=InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)
INCHIAUX=QQHJDPROMQRDLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119341
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119341
SCANS=2830
91.238998	602884.3125
105.150803	653980.375
173.483704	1416973.0
201.072006	1079698.0
201.2883	3852608.0
202.873993	3304554.0
223.206802	229824400.0
224.210205	5074948.0
241.217407	3923262.0
267.196686	180592992.0
268.200012	4350852.0
285.207092	10127470.0
286.212494	1107410.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119344
PEPMASS=367.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Curcumin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119344
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119344
SCANS=2831
54.591301	9367.120117
73.833099	7889.790039
106.042297	35666.960938
106.049301	8049.790039
107.050201	14825.150391
109.017998	7500.790039
111.610397	7448.109863
117.034897	18377.220703
119.050301	9324.219727
129.035294	10654.469727
130.042297	68248.84375
132.021606	452685.59375
133.029495	78044.320312
134.037201	7708524.0
134.049896	456950.1875
134.054993	281021.6875
135.041	101390.601562
146.037201	27208.980469
147.044907	64532.570312
148.052597	45326.480469
149.060699	4893993.0
149.0755	257741.703125
149.081497	169771.5
150.063995	66633.320312
158.037201	1821516.0
158.053604	93113.140625
158.059799	60356.738281
159.041306	25079.330078
160.016495	1573520.0
160.032806	75527.117188
160.039505	49964.039062
161.024002	211143.09375
173.060806	2236724.0
173.079193	99291.101562
173.086502	71818.992188
174.031998	69301.71875
174.063797	47568.980469
175.039993	1651481.0
175.058701	73252.65625
175.066406	54914.78125
176.047302	119021.398438
189.056503	16119.070312
191.071396	122250.703125
193.050507	97314.523438
201.019302	264867.1875
217.050797	1727261.0
217.087006	47399.5
218.053894	33635.578125
241.051895	13852.049805
256.077301	14952.030273
352.097687	10639.089844
367.119385	347794.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119346
PEPMASS=367.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Curcumin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119346
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119346
SCANS=2832
55.933201	40065.160156
58.666698	40135.351562
60.228901	45411.171875
61.682499	44526.46875
80.970802	42321.660156
83.417099	44698.5
95.271797	44145.320312
106.042297	48365.769531
118.507401	44693.089844
130.042892	110042.398438
132.0215	729356.125
133.029495	132445.5
134.037201	13586630.0
134.049896	832609.0
134.054993	513284.90625
135.040894	168152.296875
140.380005	49079.609375
146.036606	49137.449219
147.046005	100483.398438
148.052597	45196.988281
149.060593	8533321.0
149.075394	480324.5
149.081604	303867.0
150.063904	147983.09375
158.037094	3170660.0
158.053299	167820.59375
159.043198	46740.78125
160.016403	2416911.0
160.032898	142425.796875
161.024094	277273.09375
171.771103	48281.359375
173.060699	3688443.0
173.078705	175090.09375
174.031906	85064.460938
174.064407	75766.492188
175.039993	2652273.0
175.058304	120333.898438
176.046997	175510.5
191.071503	156805.703125
193.050293	234249.09375
201.019302	427287.3125
217.050705	3034611.0
217.0755	106563.296875
241.050095	49528.429688
264.879211	47324.480469
268.019196	48289.589844
325.178192	45074.890625
367.119202	498901.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119347
PEPMASS=367.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Curcumin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119347
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119347
SCANS=2833
67.881104	27245.310547
69.597198	27372.089844
106.042503	43824.910156
117.034897	30264.289062
126.817902	28754.109375
130.042404	81276.1875
132.021393	448427.3125
133.029495	109585.703125
134.037094	10773880.0
134.049896	667163.875
134.054993	376729.09375
135.041	151801.0
146.037796	53869.210938
147.045303	64488.5
148.053299	60694.941406
149.060593	6657873.0
149.075302	371045.59375
149.081497	236414.09375
150.063995	104475.796875
158.037094	2575664.0
158.053406	135816.90625
159.043304	45528.421875
160.016296	1869909.0
160.0327	106007.101562
161.023804	284945.90625
173.060699	3024159.0
173.078796	151816.203125
174.032196	58462.261719
174.064499	65671.960938
175.039902	2145720.0
175.058105	104465.601562
176.047104	141936.796875
191.070999	155410.0
193.050705	115987.703125
198.672394	28265.220703
201.019196	388922.5
217.050598	2246313.0
217.075302	73611.046875
218.054794	60052.960938
352.360504	32497.539062
367.11911	461563.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119349
PEPMASS=367.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Curcumin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119349
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119349
SCANS=2834
56.4398	38380.589844
60.6632	36836.019531
72.194603	41237.871094
78.454597	39804.851562
82.887604	35827.488281
93.009598	40106.25
94.624001	37543.570312
106.042801	56827.25
117.034798	39308.660156
130.042801	94681.992188
132.0215	582588.625
133.029404	117129.898438
134.037201	14019510.0
134.049896	822322.0
134.054993	508372.3125
135.041107	240363.296875
146.037796	48193.929688
147.044907	137084.09375
149.060593	9078448.0
149.075394	479781.8125
149.081497	308810.0
150.063995	113546.601562
155.321594	47615.179688
158.037201	3461593.0
158.053299	162794.796875
159.041397	53068.179688
160.016403	1938907.0
161.024002	306145.3125
173.060806	4309779.0
173.0793	199565.09375
173.086502	123051.296875
174.033401	85114.046875
174.064194	74338.578125
175.039993	2063576.0
175.058197	88428.609375
176.046799	120760.601562
191.071396	89605.882812
193.0504	153472.09375
201.019196	487613.8125
217.050705	3744301.0
217.0867	101598.398438
220.913193	43003.011719
244.851395	41893.808594
367.119202	495355.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119352
PEPMASS=367.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Curcumin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119352
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119352
SCANS=2835
73.439102	29690.380859
78.065498	34064.199219
90.425499	32389.259766
106.0429	58755.921875
130.042999	84347.421875
132.0215	387921.8125
133.030594	41325.550781
134.037201	10460810.0
134.049896	627860.6875
134.054993	395553.6875
135.041	155653.5
147.045395	71441.90625
148.053299	49388.550781
149.060699	7094006.0
149.0755	360696.09375
149.081497	266917.40625
150.064102	113051.601562
156.854797	35678.769531
158.037201	2687344.0
158.053497	120617.601562
160.016495	1368932.0
161.0242	178800.40625
173.060806	3220142.0
173.078705	133999.5
173.0867	113027.703125
174.032593	116041.5
174.065094	74211.5
175.039993	1339381.0
176.047699	136415.59375
191.070801	109234.101562
193.050293	112002.296875
201.019394	333895.8125
217.050797	2345268.0
217.075699	84039.296875
367.119507	298016.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119354
PEPMASS=367.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Curcumin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119354
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119354
SCANS=2836
96.332901	5846.970215
100.9468	4904.589844
107.101601	4874.600098
130.042496	15754.370117
132.021606	73686.132812
133.029404	47306.070312
134.037094	374735.8125
134.050003	28145.199219
135.044907	457195.59375
135.057693	35561.191406
149.060593	837835.375
149.075394	56247.609375
149.081696	31892.570312
158.037201	1049780.0
158.053299	60267.890625
158.059906	38510.699219
160.016403	608641.875
160.032593	36396.210938
160.0401	21833.539062
161.024307	345172.90625
161.041107	16375.69043
173.060699	6366486.0
173.079102	345290.6875
173.086807	217120.296875
174.033096	8657.169922
175.039902	2159361.0
175.058502	116797.796875
175.066406	71717.296875
176.048203	11992.629883
178.028397	13168.709961
191.071198	54734.679688
193.050507	271315.0
193.294907	8109.77002
201.019699	13270.599609
202.101593	463.350006
217.050598	12599520.0
217.076202	524209.6875
217.0867	402614.0
218.054398	29293.460938
231.066696	16519.869141
247.061005	15921.209961
256.074005	37068.289062
271.100403	17064.619141
297.111389	10794.599609
299.753906	10280.900391
352.095795	187860.296875
367.119507	362018.59375
368.122589	746821.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119356
PEPMASS=367.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Curcumin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119356
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119356
SCANS=2837
113.804298	20850.240234
132.022003	60762.359375
133.029907	60557.789062
134.037201	349477.8125
135.044907	556851.125
143.724792	23758.820312
149.060593	834547.125
149.074799	61281.148438
158.037201	830549.625
159.041901	30818.189453
160.016403	610356.0
161.024307	478713.0
170.689804	30123.490234
173.060699	6898007.0
173.078995	400271.0
173.086899	218842.5
173.520294	48842.460938
174.063904	89496.742188
175.039902	2328320.0
175.058594	134498.90625
179.330002	27608.539062
191.070602	39348.820312
193.050095	274216.3125
202.101105	547.440002
202.111298	90701.03125
217.050705	16035850.0
217.076294	704751.125
217.086807	495517.3125
218.054092	258130.59375
231.065903	38195.648438
251.669693	27163.589844
256.075012	52197.460938
268.305511	32917.621094
352.095795	207490.796875
367.119598	47263.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119358
PEPMASS=367.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Curcumin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119358
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119358
SCANS=2838
103.6763	23179.970703
107.762001	25584.769531
109.775803	22720.230469
113.468201	29358.029297
127.087303	29958.480469
132.022095	30294.710938
133.029007	29876.720703
133.092896	31640.390625
134.037201	422222.90625
134.049194	80149.117188
135.044998	468007.1875
149.060593	1010519.0
149.0746	69521.25
154.108704	33198.179688
158.037201	944617.3125
158.053101	47737.53125
160.016403	425409.6875
161.023895	270785.6875
173.060699	8901529.0
173.078995	462783.40625
173.086807	292387.40625
174.064606	115751.703125
175.039902	1736967.0
175.058197	81466.257812
176.044907	39447.230469
191.073196	37238.039062
193.050095	142338.703125
193.067398	38580.160156
202.101303	479.130005
217.050705	20037940.0
217.076202	821686.5
217.0867	603054.375
218.053894	231211.5
298.532501	38689.769531
312.954987	42040.441406
352.096985	153091.296875
367.123596	47841.289062
367.288696	40945.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119360
PEPMASS=367.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Curcumin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119360
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119360
SCANS=2839
96.871002	17658.970703
97.006897	17448.439453
132.022507	27598.669922
134.037003	281285.3125
135.044998	239355.796875
149.060593	745732.625
149.075104	46517.210938
158.037201	642413.1875
158.052902	41287.28125
160.016296	285549.6875
161.0242	197019.40625
173.060699	6885410.0
173.078995	361329.5
173.086807	222893.203125
174.065598	69605.460938
175.039993	1164921.0
193.050598	110140.703125
202.101807	594.950012
217.050705	15437910.0
217.076202	620546.875
217.086594	477156.90625
218.054199	176877.5
352.095215	101370.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119365
PEPMASS=367.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Curcumin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119365
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119365
SCANS=2840
108.1203	13364.139648
118.263298	12307.429688
121.0924	13108.230469
124.038101	15140.469727
132.021805	16602.509766
134.037094	202023.296875
134.049194	38081.46875
135.044998	169603.90625
149.060593	516898.3125
149.074905	29263.820312
158.037292	470283.8125
160.016403	194721.90625
161.0242	111709.796875
173.060699	4328811.0
173.079102	247686.40625
173.086899	129442.898438
173.518295	73902.617188
174.063797	52803.160156
175.039993	609498.625
175.058304	32136.689453
193.050598	80161.4375
202.102005	618.440002
217.050705	9819657.0
217.076294	390237.59375
217.0867	310552.40625
218.054001	135721.09375
261.087311	22213.080078
352.095612	50651.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119367
PEPMASS=367.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Curcumin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119367
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119367
SCANS=2841
61.594799	7438.75
61.8969	8502.05957
61.9884	11108.509766
62.071899	7793.970215
68.997902	9883.730469
76.341003	8472.55957
90.148903	8005.529785
94.416397	8158.850098
102.047997	16472.880859
106.042503	45027.96875
107.050301	18693.0
114.047096	21867.410156
117.034599	24838.140625
121.029999	18988.630859
129.034897	10861.509766
130.042603	127733.296875
132.021805	465238.09375
133.029495	93726.742188
133.609802	14871.580078
134.037292	12252330.0
134.467407	18002.25
135.040894	381732.5
145.028397	13973.459961
146.037292	42965.460938
147.044998	79524.476562
148.052704	49134.261719
148.557999	9896.490234
149.060699	9033301.0
149.564499	12383.629883
150.064194	322139.1875
157.028702	12671.509766
158.037399	2951605.0
159.041107	98794.59375
160.016693	1652356.0
161.023804	242377.796875
173.060699	4059512.0
174.031998	83085.351562
174.064102	173837.0
175.039902	2127652.0
176.045807	170138.40625
177.052505	11844.049805
189.055801	29298.900391
191.071396	141932.5
193.050598	152636.59375
201.019394	492918.59375
201.285507	15656.870117
202.027496	11974.040039
203.030701	34015.421875
216.169693	9401.269531
217.050507	3785429.0
218.054001	184379.59375
235.209702	9261.419922
241.050507	17674.289062
256.073792	20690.429688
260.508606	8603.519531
341.269501	8953.69043
352.091888	20537.630859
367.118988	873367.875
368.122314	85380.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119368
PEPMASS=367.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Curcumin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119368
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119368
SCANS=2842
51.668098	10340.830078
56.629101	7712.180176
61.988201	16788.699219
68.998199	17705.240234
75.084297	10483.599609
102.047798	17069.939453
106.042503	29475.070312
107.0504	14627.269531
108.305603	9893.990234
114.0476	11292.070312
117.0345	37282.019531
119.0495	15203.889648
121.028801	21247.960938
121.917801	10458.019531
129.035294	10321.419922
130.042496	87264.359375
132.021698	445330.59375
133.029495	79128.59375
134.037292	9196816.0
135.040894	288265.8125
142.335098	8079.189941
145.029404	28699.199219
146.036896	32066.009766
147.044907	65015.609375
148.052902	44984.480469
149.060699	6242311.0
150.064102	207066.703125
158.037399	2158310.0
159.041306	84479.203125
160.016602	1649373.0
161.023697	227866.703125
162.027893	11252.570312
173.060699	2848214.0
174.031998	62747.398438
174.063995	104991.898438
175.039902	1920754.0
176.045807	163561.296875
189.056107	22421.650391
191.071503	150866.90625
193.050507	130870.796875
198.999298	11614.330078
201.019394	367704.5
201.069199	10839.150391
203.031403	15266.719727
217.050598	2699893.0
218.053802	134921.203125
222.998795	10015.219727
241.050705	21589.970703
256.073608	19318.429688
271.815399	8923.299805
307.098297	11286.05957
352.095306	37177.609375
367.118988	817152.375
368.122406	63881.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119370
PEPMASS=367.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Curcumin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119370
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119370
SCANS=2843
61.988201	24760.669922
63.3321	8006.899902
81.759598	8180.299805
106.042603	10306.209961
117.034599	23692.769531
119.050003	12037.959961
121.029297	14246.570312
130.042206	26034.320312
132.021606	175260.40625
133.029297	23529.990234
134.037292	3354023.0
134.466995	9660.700195
135.040894	118475.601562
145.029297	94846.546875
146.037796	10203.929688
147.0448	22023.949219
148.053299	17573.390625
149.060699	2321692.0
150.064194	97690.640625
158.037399	812211.8125
159.041107	32174.130859
160.016602	578493.0
161.023895	85696.25
173.060699	1021204.0
174.031906	34867.570312
174.064102	53118.410156
175.039902	665116.8125
176.045807	58055.988281
189.055298	9471.929688
191.071503	40546.070312
193.050598	53032.441406
198.998001	13763.849609
201.019394	124035.601562
201.289703	31811.369141
202.871902	30215.900391
217.050507	984244.125
218.053604	49709.589844
222.999496	12969.139648
241.048904	8371.580078
300.587006	8704.019531
307.0979	49347.519531
352.094696	10909.290039
365.588104	7961.77002
367.11911	315209.8125
367.229309	25697.689453
368.121887	26583.720703
369.265198	9394.44043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119372
PEPMASS=367.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Curcumin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119372
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119372
SCANS=2844
98.317596	4802.189941
132.021896	21189.910156
133.030106	7958.200195
134.037292	212306.59375
135.044907	156436.296875
149.060593	615180.5
150.063507	23056.710938
158.037292	564529.8125
159.041107	25510.539062
160.016693	167877.296875
161.024307	110723.796875
173.060699	4089950.0
174.048996	8746.700195
174.063995	170662.203125
175.039902	721927.125
176.044006	23263.310547
184.286606	8976.169922
191.071503	13567.230469
193.037003	8045.060059
193.050705	81538.820312
202.877502	11051.669922
217.050507	11565700.0
217.941696	14491.570312
218.053894	473627.1875
256.075409	11971.099609
303.006714	10451.94043
352.096893	54290.429688
367.1185	12946.490234
368.123291	77814.4375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119375
PEPMASS=367.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Curcumin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119375
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119375
SCANS=2845
121.050499	6847.72998
132.022003	22195.689453
133.030807	9690.349609
134.037292	248050.09375
135.044998	174569.5
149.060593	686271.625
150.063904	19146.480469
158.037292	702779.125
158.630997	8457.269531
159.041306	26325.970703
160.016495	182638.09375
161.024399	107383.0
173.060699	4712647.0
174.063995	184490.5
175.039902	694876.375
176.043594	24824.330078
191.072006	13250.950195
193.050705	87418.59375
201.072006	13162.589844
216.175598	11844.629883
217.050507	12886710.0
217.930496	14734.959961
218.053894	518738.59375
231.069199	9785.099609
256.0755	19698.470703
323.296112	11117.080078
352.095886	48597.519531
367.231201	18969.849609
368.123413	170492.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119377
PEPMASS=367.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Curcumin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1c(ccc(c1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)O)OC)O
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119377
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119377
SCANS=2846
110.7985	5995.950195
132.022095	23849.730469
134.037292	217586.0
135.044907	139632.796875
142.738205	8681.219727
147.014404	8160.120117
149.060593	588675.125
149.676895	8352.509766
150.063797	22680.269531
151.694794	7205.609863
158.037399	564767.625
159.041199	23247.849609
160.016693	151595.796875
160.682907	7570.450195
161.024307	90886.742188
173.060699	3922443.0
174.063995	178824.59375
175.039993	580618.5
176.044296	19725.75
191.073395	10860.730469
193.050598	62191.820312
200.969299	8670.299805
201.290497	20969.630859
202.871994	16867.529297
216.173706	12987.349609
217.050507	11237930.0
217.932907	13588.410156
218.053894	465066.5
256.074097	12017.070312
323.2966	18882.400391
352.095795	22861.800781
367.122314	18023.550781
367.230713	25176.410156
368.124207	49184.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119379
PEPMASS=465.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cholesterol 3-sulfate - 40.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C
INCHI=InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
INCHIAUX=BHYOQNUELFTYRT-DPAQBDIFSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119379
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119379
SCANS=2847
58.9459	3220077.0
64.6521	3112608.0
66.422096	3074653.0
79.9571	28645220.0
79.9627	3948386.0
85.594902	3372951.0
96.959801	1422782976.0
96.967697	140241504.0
96.971199	49179000.0
173.495697	13464740.0
240.285904	3107063.0
465.304504	241142208.0
466.3078	5943407.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119381
PEPMASS=465.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cholesterol 3-sulfate - 40.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C
INCHI=InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
INCHIAUX=BHYOQNUELFTYRT-DPAQBDIFSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119381
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119381
SCANS=2848
66.107201	2815558.0
73.081596	3012620.0
79.9571	24008610.0
96.959801	1505560960.0
96.967697	150195104.0
96.971199	53179160.0
173.521698	12935540.0
173.539398	3241470.0
173.554199	3062979.0
465.304596	213612496.0
466.3078	11264560.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119383
PEPMASS=465.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cholesterol 3-sulfate - 40.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C
INCHI=InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
INCHIAUX=BHYOQNUELFTYRT-DPAQBDIFSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119383
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119383
SCANS=2849
51.620602	3222150.0
51.6483	3458137.0
51.899101	3520704.0
54.3526	3107048.0
56.219601	3268751.0
76.192596	3785601.0
79.9571	23485970.0
80.633598	3603548.0
96.959801	1415387008.0
96.967697	138093408.0
96.971199	51412920.0
130.598602	3631321.0
173.489502	7257676.0
193.315506	3568375.0
270.31781	3690572.0
465.304413	247525408.0
466.308411	12029260.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119384
PEPMASS=465.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cholesterol 3-sulfate - 40.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C
INCHI=InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
INCHIAUX=BHYOQNUELFTYRT-DPAQBDIFSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119384
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119384
SCANS=2850
51.931301	3463751.0
53.3545	3812887.0
62.538601	3713111.0
64.135399	3617169.0
79.9571	30197110.0
96.959801	1391667968.0
96.967697	134600400.0
96.971199	48964552.0
173.485901	3751729.0
173.524506	7368962.0
202.101807	275.190002
375.532715	3995233.0
433.602112	3720970.0
465.304688	220403504.0
466.305603	8908087.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119385
PEPMASS=465.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cholesterol 3-sulfate - 40.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C
INCHI=InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
INCHIAUX=BHYOQNUELFTYRT-DPAQBDIFSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119385
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119385
SCANS=2851
51.473701	3056847.0
61.904701	2846161.0
79.9571	19909640.0
90.171204	2768411.0
96.959801	1152551936.0
96.967697	116906704.0
96.971199	37349460.0
97.959602	3299931.0
131.511703	3325638.0
142.518997	3132222.0
161.033707	3257138.0
166.864197	2962604.0
171.2117	3474976.0
173.521805	9290161.0
185.397598	3790194.0
262.732086	2900746.0
419.144104	3432516.0
465.304504	177435904.0
466.310699	6723044.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119387
PEPMASS=465.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cholesterol 3-sulfate - 40.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C
INCHI=InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
INCHIAUX=BHYOQNUELFTYRT-DPAQBDIFSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119387
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119387
SCANS=2852
79.957199	1784280.0
95.951599	37258.03125
96.696701	250948.0
96.959801	133001800.0
97.2239	252582.796875
97.272903	29562.679688
97.959099	355321.59375
173.484802	72742.3125
201.288605	28625.710938
202.874298	48227.421875
260.229492	24283.130859
305.17569	24127.880859
403.296295	26134.089844
410.378693	26005.699219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119388
PEPMASS=465.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cholesterol 3-sulfate - 40.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C
INCHI=InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
INCHIAUX=BHYOQNUELFTYRT-DPAQBDIFSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119388
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119388
SCANS=2853
50.695999	370524.59375
52.947701	370680.8125
79.957001	3642755.0
85.099998	384735.8125
96.697098	995701.375
96.959602	323866208.0
97.223503	711883.125
97.9589	844827.8125
109.2798	350296.09375
127.633202	399641.09375
173.506805	595260.125
181.965393	436614.40625
196.380707	344655.40625
201.071503	666702.625
201.289703	1507245.0
202.872192	1408455.0
274.473602	373926.09375
465.307098	462776.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119390
PEPMASS=465.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cholesterol 3-sulfate - 40.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C
INCHI=InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
INCHIAUX=BHYOQNUELFTYRT-DPAQBDIFSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119390
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119390
SCANS=2854
72.264	530373.875
79.957199	1989737.0
96.959801	168366704.0
133.300507	586200.1875
173.503693	1358364.0
201.071503	838116.0
201.290298	1008040.0
202.871994	1056165.0
215.5168	579444.3125
465.304596	103844896.0
466.307892	11660430.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119392
PEPMASS=465.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cholesterol 3-sulfate - 40.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C
INCHI=InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
INCHIAUX=BHYOQNUELFTYRT-DPAQBDIFSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119392
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119392
SCANS=2855
56.379002	298041.6875
61.0993	272273.1875
62.9846	328939.6875
79.081299	311396.59375
83.909302	342298.8125
90.600998	283212.1875
96.959801	29387770.0
108.549301	329008.90625
201.070999	384059.1875
201.289093	314013.8125
202.873398	357311.6875
465.304413	14229250.0
466.30899	1947434.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119394
PEPMASS=498.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tauroursodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119394
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119394
SCANS=2856
79.9571	19315960.0
79.962898	2044877.0
80.964897	7602014.0
106.980598	15449740.0
124.007202	22997670.0
124.018097	1729316.0
173.494507	3180535.0
194.554504	1134117.0
259.700104	1212649.0
275.569794	992827.875
284.233612	1035091.0
428.852112	1297449.0
498.290405	64690420.0
499.294403	6238251.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119396
PEPMASS=498.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tauroursodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119396
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119396
SCANS=2857
50.6726	1017524.0
60.645901	938815.625
68.223602	1170904.0
79.9571	23161420.0
79.962898	2574696.0
80.964897	10276660.0
80.970802	1322556.0
101.904099	1092043.0
106.980598	19559910.0
115.392601	971286.8125
118.659302	1020825.0
124.007103	26583500.0
124.018303	1638287.0
139.154694	1153363.0
173.521301	3723212.0
202.100998	235.160004
345.047913	1198455.0
498.289886	67008288.0
499.292603	6774925.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119399
PEPMASS=498.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tauroursodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119399
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119399
SCANS=2858
66.297401	822229.625
68.180496	808826.625
79.9571	18961930.0
79.962997	2563355.0
80.964996	9203865.0
80.970703	1446557.0
94.980904	1236587.0
106.980598	15657530.0
124.007103	20255220.0
126.025803	879330.625
129.6129	780232.625
167.380997	865798.3125
179.291107	766341.875
212.095901	892879.1875
217.463394	902436.125
233.580093	880355.6875
246.463898	778978.0
253.961395	801673.375
275.302612	893453.1875
498.28949	58331820.0
499.293091	4596783.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119401
PEPMASS=498.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tauroursodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119401
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119401
SCANS=2859
56.6745	791923.125
58.6474	836874.375
64.689003	1082161.0
79.9571	24094480.0
79.962997	2735017.0
80.964897	9831980.0
80.970703	997324.6875
93.345497	854651.5
106.980598	18267950.0
116.047401	895267.625
120.182198	749042.8125
122.406197	785943.3125
123.492897	831588.1875
124.007103	22145430.0
124.018204	1813398.0
141.865997	851934.8125
161.226807	842555.875
173.521606	2136029.0
208.834793	845847.3125
321.318604	963481.5
379.315186	1186119.0
498.289886	53990872.0
499.292694	5119331.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119403
PEPMASS=498.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tauroursodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=BHTRKEVKTKCXOH-LBSADWJPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119403
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119403
SCANS=2860
54.4599	966053.8125
71.038399	873611.1875
79.9571	21641530.0
79.962997	2630401.0
79.968399	897744.3125
80.964996	9169620.0
80.970596	2349886.0
106.980598	19635840.0
124.007202	20905330.0
124.018303	1600319.0
127.388901	919545.5
173.524796	1943898.0
202.101395	302.190002
498.289703	54369392.0
499.292908	7563947.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119404
PEPMASS=136.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=salicylamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119404
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119404
SCANS=2861
50.003601	6358.870117
63.0238	11790.410156
65.002998	72170.609375
65.007401	14352.790039
65.039398	135029.90625
65.0438	26021.199219
67.019203	3717.070068
75.023697	13882.450195
88.019402	3406.100098
90.034599	46534.339844
91.0186	500964.8125
91.025803	61892.039062
91.029198	18284.179688
93.027	48985.210938
93.034302	1528255.0
93.041603	186104.796875
93.045097	57761.960938
116.014	24135.669922
117.022003	5963.899902
118.029602	1321746.0
118.040199	114858.796875
118.0448	41655.320312
136.040207	2755967.0
136.053101	193228.296875
136.058594	100797.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119406
PEPMASS=136.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=salicylamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119406
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119406
SCANS=2862
52.621201	8133.220215
55.5242	8193.969727
60.3116	8044.859863
63.0238	23282.150391
63.027599	14875.700195
65.002998	95737.5625
65.007401	23249.160156
65.039398	226651.796875
65.0438	45156.839844
75.024101	14805.990234
86.193298	8345.55957
90.034599	81131.140625
91.0186	787400.5
91.025803	98139.34375
91.029198	29464.75
92.453201	7648.779785
93.0271	81532.25
93.034302	2312162.0
93.041702	286248.6875
93.045097	83294.320312
116.013901	37088.570312
118.029602	1958540.0
118.040199	174284.796875
118.0448	61957.839844
136.040207	4157188.0
136.053207	307626.0
136.058594	136199.296875
146.024307	8642.700195
160.563095	7308.779785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119408
PEPMASS=136.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=salicylamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119408
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119408
SCANS=2863
63.0242	13381.19043
65.003098	123496.398438
65.007202	20341.949219
65.039398	264545.90625
65.0438	51406.011719
75.024101	19592.599609
76.321999	9911.080078
85.251503	10885.959961
90.034698	94537.460938
91.0187	770390.625
91.025902	94127.929688
93.0271	75107.226562
93.034302	2422219.0
93.041702	295460.3125
93.045197	94493.703125
116.014099	36921.121094
118.029701	2039128.0
118.040298	178615.0
118.0448	64185.871094
136.040298	4319499.0
136.053299	311588.90625
136.058701	149682.703125
160.149094	10329.879883
170.061996	10245.94043
173.382996	10825.519531
193.929199	11635.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119410
PEPMASS=136.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=salicylamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119410
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119410
SCANS=2864
57.3536	11018.160156
60.213001	13180.849609
63.023701	11639.139648
65.002998	85528.671875
65.039398	166732.703125
65.043602	33799.171875
66.110603	13100.459961
75.024002	25118.640625
87.877701	11105.5
90.034698	57269.109375
91.0187	598409.3125
91.025902	76227.09375
93.034302	2034788.0
93.041702	245064.40625
93.045197	68422.898438
116.014702	25268.080078
118.029602	1678243.0
118.040199	144705.40625
118.044998	48995.28125
136.040298	3567602.0
136.053207	252011.59375
136.058701	126914.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119412
PEPMASS=136.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=salicylamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119412
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119412
SCANS=2865
69.318802	3070.060059
72.822098	3479.419922
91.019096	5663.02002
93.034302	46874.128906
93.041496	6217.660156
118.029602	1509682.0
118.040199	137716.59375
118.044899	49345.5
136.040207	161044.703125
136.053299	11585.450195
202.101105	373.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119414
PEPMASS=136.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=salicylamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119414
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119414
SCANS=2866
65.025101	10636.099609
93.034698	22023.279297
113.041199	11404.839844
114.066002	11255.169922
118.029602	888789.875
118.0401	78982.851562
118.044899	36969.269531
136.040207	90857.84375
192.983597	14859.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119416
PEPMASS=136.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=salicylamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119416
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119416
SCANS=2867
64.820702	7450.959961
84.304703	7070.200195
93.034798	12770.169922
118.029701	437533.40625
118.040199	40986.070312
124.519997	7539.669922
136.040207	65134.460938
186.013702	7410.410156
202.100906	381.859985
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119419
PEPMASS=136.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=salicylamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119419
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119419
SCANS=2868
59.917999	3432.139893
82.3302	3742.469971
87.569801	3852.570068
89.442497	3302.860107
93.034897	7803.0
118.029602	308019.8125
118.040199	27554.019531
118.044899	11046.959961
136.040298	34180.308594
173.518005	6486.470215
192.834503	3512.159912
202.101303	327.440002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119421
PEPMASS=136.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=salicylamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119421
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119421
SCANS=2869
50.0033	270617.1875
52.170898	59516.398438
58.632801	56733.671875
63.023701	459024.0
64.018997	163148.796875
65.002899	3820358.0
65.039299	8235057.0
65.998497	99605.242188
67.0187	229906.203125
73.084099	51809.28125
75.023697	752399.375
88.0187	190411.40625
89.0028	97163.726562
89.026299	96777.4375
89.997498	65583.328125
90.0345	2678462.0
91.018501	26470650.0
92.026001	124240.796875
92.787102	194866.5
93.034103	80380464.0
93.282204	194136.703125
116.013901	1275937.0
117.022102	172100.796875
117.677299	143494.40625
118.029503	61551800.0
118.383904	182046.0
135.603607	221131.296875
136.0401	91329920.0
136.478897	192543.296875
201.288803	108160.796875
202.872406	98804.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119423
PEPMASS=136.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=salicylamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119423
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119423
SCANS=2870
51.390099	254484.703125
59.4245	284132.3125
63.0238	448786.09375
65.002899	3960329.0
65.039299	7993902.0
75.023598	809625.375
90.034599	3722648.0
91.0186	31631930.0
93.034203	90533288.0
116.013901	1578112.0
118.029602	71470880.0
136.040207	108665104.0
201.288498	428315.3125
202.873093	689830.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119424
PEPMASS=136.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=salicylamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119424
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119424
SCANS=2871
62.457001	222465.703125
65.003098	1465288.0
65.036598	273283.3125
65.039497	3715664.0
90.034798	1320919.0
90.2444	243868.40625
91.018799	12589190.0
93.034401	38822952.0
116.014099	572643.6875
118.029701	29918350.0
126.800697	266269.90625
136.040405	49196248.0
173.503693	514692.59375
201.069504	350619.90625
201.288498	1063325.0
202.873398	1193351.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119426
PEPMASS=136.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=salicylamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)N)O
INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119426
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119426
SCANS=2872
63.023899	221159.59375
65.002899	1203703.0
65.039299	2500796.0
73.372002	102656.296875
75.023804	191051.5
90.0345	777702.0
91.0186	7726495.0
93.034203	25437470.0
109.404297	120173.796875
110.232597	127899.101562
116.013901	492544.6875
118.029602	17339450.0
136.040207	28738580.0
149.351105	114768.203125
201.070694	221757.296875
201.287598	255534.90625
202.873703	352385.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119428
PEPMASS=269.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Apigenin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119428
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119428
SCANS=2873
63.0238	848746.6875
63.027802	169603.40625
65.002998	1662672.0
65.007401	344103.5
79.019203	110394.5
81.0345	123223.296875
83.013603	757522.875
93.034302	227148.796875
105.034302	355904.1875
107.013702	2193360.0
107.022697	191906.0
117.034401	13023320.0
117.044701	1153656.0
117.0494	489758.90625
119.9366	58992.25
121.029297	790615.3125
132.403305	58299.859375
134.703598	56157.328125
135.045593	95934.59375
141.035095	99650.84375
143.050995	54122.570312
149.0242	2944680.0
149.038895	150938.203125
151.003494	3606018.0
151.018295	225018.703125
155.051102	95757.976562
157.066193	86108.273438
159.044998	889555.375
161.024307	90381.84375
161.037796	57301.519531
169.014694	68093.75
169.065598	171014.90625
169.0811	55982.671875
171.045197	122560.0
173.497406	295139.1875
180.057907	205580.0
181.065796	539874.8125
182.034302	64522.039062
183.044907	454520.3125
185.0242	177493.203125
196.053497	134996.0
197.060898	220724.5
201.056	470104.8125
213.057495	77937.8125
224.050201	81893.34375
225.055801	883940.125
227.035095	440818.40625
241.0504	100547.296875
269.045685	17216460.0
269.080292	624494.1875
269.096191	510220.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119430
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Apigenin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119430
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119430
SCANS=2874
63.0238	749402.5
63.027802	142856.296875
65.002998	1689419.0
65.007401	323913.1875
67.195702	70628.007812
75.8228	66377.859375
79.018799	87527.726562
83.013603	642587.875
93.034401	212923.796875
104.0569	55671.359375
105.034599	324296.3125
107.013702	2172785.0
107.022499	167229.40625
117.034401	11775360.0
117.0448	1006508.0
117.0494	439096.3125
121.029404	845689.125
121.0401	130298.796875
149.024307	2821959.0
149.039307	166641.796875
151.003494	3461996.0
151.018494	232667.40625
155.051102	105934.703125
157.066101	119616.5
159.045105	770405.625
169.014801	75730.351562
169.066696	131913.5
171.044006	98813.726562
180.058105	160397.703125
181.066101	438337.3125
182.037796	113192.703125
183.045105	500553.5
185.024002	169686.5
196.053802	125342.601562
197.062805	101897.398438
201.055695	454862.8125
224.049606	150801.203125
225.055893	830157.3125
227.034897	486645.6875
269.045807	15158990.0
269.0802	571981.375
269.096313	443413.6875
270.049988	80371.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119431
PEPMASS=269.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Apigenin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119431
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119431
SCANS=2875
57.680901	61131.988281
63.0238	740709.0
63.027802	164674.09375
63.374298	63787.980469
65.002998	1709355.0
65.007401	314373.1875
74.960098	74320.640625
77.039497	79188.882812
79.019302	86951.453125
81.034897	80874.53125
82.591904	69766.90625
83.013603	674442.875
93.034897	138007.0
105.034401	393504.0
105.404297	68480.828125
107.013702	1928909.0
107.022697	208861.09375
117.034401	11960700.0
117.044701	1051928.0
117.0495	477795.90625
121.029297	757593.8125
131.050995	77922.328125
141.035507	100950.898438
142.055496	70673.90625
149.024307	3102309.0
149.039398	193885.0
151.003494	3584162.0
151.018295	249238.296875
155.050201	76531.171875
157.065903	89876.453125
159.044998	828184.875
169.015198	88039.023438
169.066605	161054.0
171.0448	70727.789062
173.302002	66411.4375
173.493698	156147.203125
180.059402	141592.5
181.065903	514412.59375
182.038406	92605.132812
183.0448	445509.8125
185.024399	185041.59375
196.053696	70534.429688
197.059906	229168.5
199.209702	61466.539062
201.055801	557825.875
224.048203	112492.398438
225.055801	1018828.0
227.035004	510097.09375
241.050095	94507.796875
269.045807	18266720.0
269.080414	676290.625
269.096008	510278.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119434
PEPMASS=269.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Apigenin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119434
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119434
SCANS=2876
63.023701	594058.0
63.027802	131628.5
65.002998	1521422.0
65.007401	288964.40625
66.0028	69029.90625
69.734596	59186.589844
79.018997	90790.242188
81.034599	92521.6875
83.013603	655967.0
93.034401	197604.703125
105.034401	308334.3125
107.013702	1821173.0
107.022797	184219.796875
117.034401	10396530.0
117.044701	929046.0
117.0494	359404.8125
121.029297	727427.0
132.505295	57410.441406
135.044907	68724.367188
141.0354	120664.5
149.0242	3152929.0
149.039093	203518.09375
151.003403	3682792.0
151.018295	237291.703125
155.051193	76591.257812
157.066406	79096.34375
159.044998	839235.3125
169.065994	167945.296875
173.520004	296572.8125
176.469696	58234.859375
180.057693	213892.703125
181.065598	469050.1875
183.045303	413696.40625
185.024902	179792.09375
191.682205	62059.039062
197.060898	197502.59375
201.055405	585547.8125
213.057602	59226.398438
216.749405	71551.3125
224.049194	105829.898438
225.055695	1021456.0
227.035095	515479.90625
241.052795	105574.0
269.045593	17286560.0
269.0802	656667.125
269.096008	514241.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119436
PEPMASS=269.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Apigenin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119436
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119436
SCANS=2877
63.0238	713492.625
63.027802	159710.703125
65.003098	1615691.0
65.007401	323478.0
69.2491	61562.628906
69.943298	50927.078125
77.039902	62078.210938
79.0187	81146.867188
81.035004	95163.453125
83.013603	683546.3125
83.019798	111122.296875
93.034401	216030.796875
105.034401	315523.90625
107.013702	1774657.0
107.022797	174958.203125
117.0345	11722070.0
117.0448	1069134.0
117.0495	413132.1875
121.029404	685645.125
139.040298	71138.546875
149.024307	2705634.0
149.039307	146060.203125
151.003494	3337023.0
151.018402	216978.0
157.066498	114590.5
159.045105	684789.8125
169.065094	160500.703125
180.058594	175007.0
181.065796	524423.625
182.037003	74745.992188
183.044998	434674.40625
185.025299	116910.898438
196.053802	85926.226562
197.061203	162585.703125
201.055603	483730.6875
224.048904	120463.398438
225.055801	908751.375
226.060806	58010.011719
227.035202	380643.0
241.050903	65740.046875
269.045807	16186530.0
269.080414	633290.8125
269.096008	453663.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119438
PEPMASS=269.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Apigenin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119438
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119438
SCANS=2878
72.795502	38098.53125
107.013603	204603.40625
117.035202	339445.3125
121.029503	68724.648438
149.0242	2694066.0
149.039093	174063.59375
151.003403	1712935.0
151.018295	108451.703125
159.045105	459370.3125
169.066299	120396.0
178.510605	39724.699219
180.057693	120681.5
181.065704	656760.375
183.044907	876798.625
185.024002	211558.203125
196.053696	84719.226562
197.060593	413138.6875
201.055695	1480758.0
201.077896	84669.382812
202.101303	670.159973
213.056702	84909.882812
224.047806	305910.3125
225.055695	4687892.0
225.083298	197183.0
227.035095	740159.125
241.050201	182553.203125
241.076294	42644.589844
251.035507	71570.0
269.045593	33249260.0
269.0802	1322933.0
269.095795	985559.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119441
PEPMASS=269.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Apigenin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119441
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119441
SCANS=2879
80.014099	67814.148438
87.802299	76174.882812
107.013702	302974.8125
117.035202	370448.8125
149.0242	3318637.0
149.039001	204499.0
151.003494	2000559.0
151.018295	146987.09375
159.045105	531528.125
169.066406	117276.203125
180.058899	132954.09375
181.065704	712993.125
183.044998	826034.8125
185.024307	223263.59375
196.053604	121711.296875
197.060593	442006.90625
201.055695	1699172.0
201.078094	98612.703125
202.101196	683.080017
224.047699	366948.90625
225.055695	5758080.0
225.083298	204610.203125
227.035095	911618.625
241.050797	267248.0
269.045685	41143328.0
269.080109	1580621.0
269.096008	1196226.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119443
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Apigenin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119443
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119443
SCANS=2880
91.479401	74241.382812
105.035698	71298.132812
107.013603	279249.40625
117.035301	360046.09375
121.029099	85509.9375
149.024094	3336624.0
149.045593	128096.703125
151.003494	2049181.0
151.018204	123672.0
159.044907	534309.375
169.066605	148371.90625
180.059296	160609.0
181.065796	803438.125
183.044907	960456.3125
185.024506	229872.09375
196.053894	139180.40625
197.060394	487291.8125
201.055695	1790660.0
202.100998	558.340027
224.047806	375752.8125
225.055695	5857897.0
225.083405	209642.5
226.028397	119876.203125
227.035095	962258.1875
229.070694	74259.773438
231.152893	80650.359375
241.050797	301417.40625
251.035904	146671.296875
257.949005	74083.703125
269.045685	41181940.0
269.079987	1460646.0
269.096008	1176837.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119445
PEPMASS=269.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Apigenin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119445
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119445
SCANS=2881
86.674004	64804.839844
86.849602	63052.859375
107.013702	205558.296875
107.021599	109643.898438
117.035004	286801.09375
132.263504	70658.59375
143.426407	66232.398438
149.0242	2607209.0
149.039093	164564.796875
151.003494	1835037.0
159.0448	430486.6875
169.066605	140276.796875
171.550995	73892.71875
180.058304	110358.898438
181.065704	569880.6875
183.044998	748444.375
185.025299	148988.703125
197.060806	284301.6875
201.055695	1406819.0
202.100998	556.719971
213.055893	83798.328125
224.048203	231631.0
225.055695	5078375.0
225.083298	185647.90625
227.035095	979910.375
241.051697	166545.703125
269.045593	33368590.0
269.079987	1211546.0
269.096008	961206.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119447
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Apigenin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119447
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119447
SCANS=2882
69.361504	50669.578125
72.508499	52650.011719
107.013702	168476.40625
117.035103	289466.40625
121.028999	64234.121094
139.710495	50725.671875
149.0242	1961592.0
149.038803	99155.296875
151.003494	1255915.0
157.065399	61521.609375
159.044998	348329.8125
169.066605	110670.898438
180.059402	82598.632812
181.065704	461983.90625
183.045105	519483.59375
185.024094	157052.09375
189.007996	55462.859375
196.054092	95611.226562
197.060806	274904.1875
201.055695	1173587.0
202.101105	602.849976
207.045898	54876.300781
224.047806	265548.0
225.055695	3814788.0
225.083298	151218.0
227.035095	568639.375
241.054199	102612.5
248.300903	49055.871094
251.036194	60903.808594
255.1884	50451.421875
269.045685	25635530.0
269.080292	959988.1875
269.095886	757754.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119450
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Apigenin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119450
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119450
SCANS=2883
51.4818	380340.1875
52.087002	347372.59375
53.316898	397283.09375
53.8036	375906.8125
57.157299	392041.8125
57.418701	413554.59375
63.0238	5274445.0
65.003098	9850197.0
77.039497	404211.5
79.018997	600058.8125
81.034203	556075.625
83.013603	3962300.0
93.034599	1358937.0
105.0345	2251604.0
107.013802	13498380.0
117.034401	71099632.0
118.037903	800583.875
120.4077	475939.59375
121.029297	3979623.0
124.084999	347214.90625
141.0345	836582.875
149.024399	16317660.0
151.003601	20022760.0
155.050598	509979.90625
157.066299	727322.125
159.045197	3726334.0
169.065796	1086316.0
180.058395	1482865.0
181.065903	3172653.0
183.045197	2706452.0
185.0242	1116574.0
196.052399	479114.09375
197.059998	950801.6875
201.055893	3323988.0
201.072601	453672.3125
201.289902	1068034.0
202.872803	1349638.0
213.055603	481169.1875
224.048706	811946.5
225.055695	5530233.0
227.035202	3308948.0
241.052597	455916.6875
269.045807	160646496.0
270.049713	3478352.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119452
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Apigenin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119452
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119452
SCANS=2884
63.0238	2270636.0
65.003098	5013604.0
74.339104	323280.3125
80.414703	331935.40625
83.013603	2693542.0
91.749397	377255.8125
93.034599	729410.875
101.101601	375042.3125
105.034698	1041962.0
107.013802	8004312.0
117.034401	40792928.0
118.037804	728044.125
119.122498	365694.40625
121.029404	2817041.0
149.011902	557098.875
149.024307	9251753.0
150.330902	414005.8125
151.003601	11356260.0
159.045303	2448426.0
169.065994	559472.875
180.0578	457509.0
181.065796	1444873.0
183.0448	1838744.0
185.024796	701466.3125
196.052505	559213.0
197.060898	759575.8125
201.056	1848779.0
201.288605	1518303.0
202.873505	1501016.0
225.055603	3458466.0
227.035095	2359149.0
269.045807	87788416.0
270.048798	2553812.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119454
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Apigenin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119454
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119454
SCANS=2885
63.0238	2487819.0
65.003098	4486821.0
74.266098	153775.59375
79.018799	152894.703125
81.034203	356984.59375
83.013603	2333550.0
89.039703	207538.09375
93.0345	440565.90625
98.803596	154995.40625
105.0345	1140602.0
107.006302	250212.0
107.013802	5876396.0
117.034401	32554130.0
118.038101	391510.90625
121.029404	1911081.0
121.545898	160136.59375
141.034607	269304.59375
149.024399	7189021.0
151.003601	8150051.0
152.028702	147450.703125
155.0495	187048.90625
156.524506	163121.5
157.065399	233739.40625
159.045105	1893143.0
161.024994	206298.296875
169.065598	365265.1875
173.486801	223396.296875
180.057999	465379.59375
181.065704	1118864.0
182.037994	201463.296875
183.044998	1204970.0
185.023499	369997.59375
196.052597	369354.6875
197.060501	441513.90625
201.055893	1197666.0
201.290405	369642.8125
202.871506	332201.90625
213.056107	190346.796875
214.940094	160394.703125
224.047302	412617.3125
225.055603	2789144.0
227.034897	1643710.0
241.050903	236691.203125
269.045807	67814088.0
270.049286	2007557.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119456
PEPMASS=269.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Apigenin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119456
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119456
SCANS=2886
63.024101	1996420.0
65.003304	3833759.0
71.359001	148643.90625
79.018997	317237.5
80.999001	146827.296875
81.034599	268551.40625
83.013901	1710768.0
93.034698	659336.625
95.050499	153072.5
105.034599	971767.375
107.014	5157912.0
117.034698	28689600.0
118.037498	436527.59375
121.029503	1812508.0
135.045807	165938.203125
141.033905	237490.203125
148.016403	139878.09375
149.024506	6533873.0
151.003799	7327112.0
156.057907	149419.59375
157.065399	254375.703125
159.045303	1765515.0
169.014099	176034.0
169.065598	332038.5
180.057602	422934.8125
181.065796	1196425.0
182.037994	254250.796875
183.045105	1179499.0
185.024002	369859.59375
196.052002	252375.5
197.061401	436945.0
200.266205	143770.40625
201.055801	1274062.0
201.072495	193685.40625
201.287506	478210.3125
202.875	487559.5
213.055405	182774.5
215.917404	146314.296875
224.046707	488820.8125
225.055405	2126941.0
227.035004	1217247.0
241.051102	202366.0
269.04541	64423712.0
270.048615	1294609.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119459
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Apigenin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119459
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119459
SCANS=2887
51.4818	380340.1875
52.087002	347372.59375
53.316898	397283.09375
53.8036	375906.8125
57.157299	392041.8125
57.418701	413554.59375
63.0238	5274445.0
65.003098	9850197.0
77.039497	404211.5
79.018997	600058.8125
81.034203	556075.625
83.013603	3962300.0
93.034599	1358937.0
105.0345	2251604.0
107.013802	13498380.0
117.034401	71099632.0
118.037903	800583.875
120.4077	475939.59375
121.029297	3979623.0
124.084999	347214.90625
141.0345	836582.875
149.024399	16317660.0
151.003601	20022760.0
155.050598	509979.90625
157.066299	727322.125
159.045197	3726334.0
169.065796	1086316.0
180.058395	1482865.0
181.065903	3172653.0
183.045197	2706452.0
185.0242	1116574.0
196.052399	479114.09375
197.059998	950801.6875
201.055893	3323988.0
201.072601	453672.3125
201.289902	1068034.0
202.872803	1349638.0
213.055603	481169.1875
224.048706	811946.5
225.055695	5530233.0
227.035202	3308948.0
241.052597	455916.6875
269.045807	160646496.0
270.049713	3478352.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119461
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Apigenin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119461
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119461
SCANS=2888
63.0238	2270636.0
65.003098	5013604.0
74.339104	323280.3125
80.414703	331935.40625
83.013603	2693542.0
91.749397	377255.8125
93.034599	729410.875
101.101601	375042.3125
105.034698	1041962.0
107.013802	8004312.0
117.034401	40792928.0
118.037804	728044.125
119.122498	365694.40625
121.029404	2817041.0
149.011902	557098.875
149.024307	9251753.0
150.330902	414005.8125
151.003601	11356260.0
159.045303	2448426.0
169.065994	559472.875
180.0578	457509.0
181.065796	1444873.0
183.0448	1838744.0
185.024796	701466.3125
196.052505	559213.0
197.060898	759575.8125
201.056	1848779.0
201.288605	1518303.0
202.873505	1501016.0
225.055603	3458466.0
227.035095	2359149.0
269.045807	87788416.0
270.048798	2553812.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119464
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Apigenin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119464
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119464
SCANS=2889
63.0238	2487819.0
65.003098	4486821.0
74.266098	153775.59375
79.018799	152894.703125
81.034203	356984.59375
83.013603	2333550.0
89.039703	207538.09375
93.0345	440565.90625
98.803596	154995.40625
105.0345	1140602.0
107.006302	250212.0
107.013802	5876396.0
117.034401	32554130.0
118.038101	391510.90625
121.029404	1911081.0
121.545898	160136.59375
141.034607	269304.59375
149.024399	7189021.0
151.003601	8150051.0
152.028702	147450.703125
155.0495	187048.90625
156.524506	163121.5
157.065399	233739.40625
159.045105	1893143.0
161.024994	206298.296875
169.065598	365265.1875
173.486801	223396.296875
180.057999	465379.59375
181.065704	1118864.0
182.037994	201463.296875
183.044998	1204970.0
185.023499	369997.59375
196.052597	369354.6875
197.060501	441513.90625
201.055893	1197666.0
201.290405	369642.8125
202.871506	332201.90625
213.056107	190346.796875
214.940094	160394.703125
224.047302	412617.3125
225.055603	2789144.0
227.034897	1643710.0
241.050903	236691.203125
269.045807	67814088.0
270.049286	2007557.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119466
PEPMASS=269.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Apigenin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119466
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119466
SCANS=2890
63.024101	1996420.0
65.003304	3833759.0
71.359001	148643.90625
79.018997	317237.5
80.999001	146827.296875
81.034599	268551.40625
83.013901	1710768.0
93.034698	659336.625
95.050499	153072.5
105.034599	971767.375
107.014	5157912.0
117.034698	28689600.0
118.037498	436527.59375
121.029503	1812508.0
135.045807	165938.203125
141.033905	237490.203125
148.016403	139878.09375
149.024506	6533873.0
151.003799	7327112.0
156.057907	149419.59375
157.065399	254375.703125
159.045303	1765515.0
169.014099	176034.0
169.065598	332038.5
180.057602	422934.8125
181.065796	1196425.0
182.037994	254250.796875
183.045105	1179499.0
185.024002	369859.59375
196.052002	252375.5
197.061401	436945.0
200.266205	143770.40625
201.055801	1274062.0
201.072495	193685.40625
201.287506	478210.3125
202.875	487559.5
213.055405	182774.5
215.917404	146314.296875
224.046707	488820.8125
225.055405	2126941.0
227.035004	1217247.0
241.051102	202366.0
269.04541	64423712.0
270.048615	1294609.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119468
PEPMASS=269.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Apigenin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119468
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119468
SCANS=2891
117.034897	624690.3125
149.024399	7719683.0
151.003906	4172973.0
159.044998	1034024.0
181.065796	1721095.0
183.045105	2275338.0
185.023102	537925.5
197.061295	1039100.0
201.055801	4129425.0
201.071701	807150.125
201.289001	2280421.0
202.873199	2340142.0
224.048004	463490.1875
225.055603	13616710.0
227.034897	2171686.0
241.051697	452879.6875
269.045502	89594480.0
270.048615	2883052.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119471
PEPMASS=269.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Apigenin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119471
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119471
SCANS=2892
85.014	149191.09375
107.013901	389704.6875
116.473	156151.90625
117.0354	392816.09375
149.024399	4525501.0
151.003799	2728389.0
159.045197	679141.8125
180.057495	168269.40625
181.065704	1189197.0
183.044998	1430754.0
185.024704	367602.09375
196.050598	257304.09375
197.061005	355898.40625
201.055801	2191083.0
201.073593	329666.09375
201.288895	563503.875
202.873596	574273.6875
224.047195	516795.40625
225.055603	8596458.0
227.034805	1516887.0
241.050797	362531.1875
269.045502	59298220.0
270.048889	1934870.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119473
PEPMASS=285.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Luteolin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119473
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119473
SCANS=2893
51.624699	74750.5
60.3466	90970.84375
63.023701	552045.8125
63.027802	213170.90625
65.002998	1821225.0
65.007401	365835.3125
67.932899	85741.726562
83.013603	832771.375
87.8498	82611.320312
93.034698	200774.296875
95.050003	86520.453125
105.034401	499174.3125
107.013702	2310972.0
107.022598	189238.796875
115.0187	128389.296875
121.029404	697655.375
132.021606	800347.625
133.029404	19961450.0
133.041901	1471789.0
133.047394	658495.0
143.050293	229417.09375
145.030502	112945.296875
146.037506	99788.34375
147.045105	212776.0
149.024307	2075846.0
149.0383	160284.203125
149.061493	91155.09375
151.003494	4791202.0
151.018402	326547.8125
157.030197	90410.976562
167.050903	110588.0
169.066895	111466.398438
171.045197	356284.6875
173.025101	130789.703125
173.496094	225671.5
174.033401	155396.40625
175.039993	2688412.0
185.060196	255289.296875
189.056107	107252.601562
197.025101	101501.101562
197.060806	236454.5
198.032303	434543.1875
199.0401	1790424.0
201.019196	826258.1875
202.101501	331.51001
211.041107	192555.09375
213.055405	382287.0
215.034897	259868.203125
217.050797	1071825.0
241.050995	528276.375
243.030106	395983.1875
257.046112	316970.3125
267.030396	187020.203125
278.701111	92672.882812
285.04071	28040250.0
285.096313	771809.6875
286.045013	174808.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119475
PEPMASS=285.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Luteolin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119475
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119475
SCANS=2894
63.023701	557712.875
63.027802	161403.40625
65.002998	1689851.0
65.007401	343373.1875
77.039803	95303.476562
79.019096	117549.796875
81.035004	107968.296875
83.013496	1007175.0
93.035004	158384.5
95.050697	103922.101562
105.034401	535366.125
107.013702	2466594.0
107.022499	212527.796875
110.820396	84715.53125
115.019096	104664.796875
121.029198	621238.625
132.021606	1028956.0
133.029297	22472370.0
133.041794	1671499.0
133.047302	691941.875
143.050003	366201.40625
145.029999	157731.0
147.045395	218558.5
149.0242	1910734.0
151.003403	4775176.0
151.018295	294344.1875
163.040405	128412.203125
169.013596	96260.078125
171.044907	316955.8125
173.025299	103046.601562
174.033096	212984.5
175.039902	2903653.0
177.020203	137015.5
185.060394	323768.0
187.040497	140312.59375
189.056198	202478.09375
196.342896	85314.96875
197.061203	175794.296875
198.032303	301251.59375
199.039902	1715088.0
201.018997	709948.8125
202.101395	289.01001
211.039902	155944.703125
213.055206	284343.09375
215.037003	180351.40625
217.050903	1011953.0
223.039795	282277.09375
229.052094	107604.898438
239.034103	112013.101562
241.050507	499297.5
243.030304	339324.6875
257.046387	193636.5
267.029907	146327.40625
285.040497	26688180.0
285.096313	764725.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119478
PEPMASS=285.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Luteolin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119478
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119478
SCANS=2895
51.247601	78340.226562
53.390999	78873.117188
63.0238	440416.90625
65.002998	1580490.0
65.007401	283942.3125
67.874199	73922.921875
83.013603	736327.1875
83.019699	159632.796875
84.055496	82524.148438
90.784203	72539.5625
95.050102	93852.632812
105.034302	499733.0
107.013702	2063155.0
107.022598	175611.5
121.029404	722420.1875
132.021606	667311.875
133.029297	17522550.0
133.041794	1249752.0
133.047195	541790.125
143.050903	183633.59375
145.029495	104287.398438
147.045593	134622.40625
149.024094	1617974.0
151.003403	4482711.0
151.018295	327615.5
169.066193	107904.898438
171.045105	284554.5
173.061295	117416.898438
173.518707	518391.6875
175.039902	2290088.0
185.061401	164349.5
187.040604	123036.703125
189.055801	169129.90625
197.060501	233095.90625
198.031998	459840.0
199.039993	1640695.0
201.019501	522927.09375
204.747192	105452.0
210.839096	78448.796875
211.041794	126351.203125
213.055801	304486.90625
214.028595	88140.773438
215.034805	256319.203125
217.0504	917418.3125
223.041107	200604.5
226.028305	111811.0
229.051498	176332.703125
240.042999	92827.882812
241.050598	466180.3125
243.030502	375024.6875
257.045593	198153.796875
267.031189	138534.40625
285.040588	23925040.0
285.078613	815985.375
285.096008	656183.625
286.043701	103973.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119480
PEPMASS=285.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Luteolin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119480
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119480
SCANS=2896
63.023701	509206.5
65.002998	1445351.0
65.007301	269272.6875
68.911797	89667.117188
81.0345	97244.523438
83.013496	751017.875
83.019699	210000.203125
86.230797	95185.328125
105.034302	491572.09375
107.013603	1855320.0
107.0224	191335.90625
121.029404	572135.875
132.021698	721972.125
133.029297	17546530.0
133.041794	1249606.0
133.047195	575791.875
143.050995	223031.703125
147.045395	108912.5
149.0242	1792310.0
149.038498	102500.5
151.003494	4126703.0
151.018402	286100.90625
169.065598	110466.601562
171.044693	444358.09375
173.061401	201617.5
173.496902	466173.0
175.039993	2455640.0
185.061493	273540.0
197.060806	285079.8125
198.031494	298802.59375
199.039902	1652897.0
201.019302	688987.375
211.0401	134194.703125
213.055603	331612.8125
215.034698	357849.09375
216.161896	102379.0
217.0504	978520.125
223.041397	196074.59375
241.050598	649871.875
243.029694	326515.0
257.0466	246818.40625
267.031708	220175.0
285.040588	25326520.0
285.096008	663743.875
286.0448	137031.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119482
PEPMASS=285.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Luteolin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119482
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119482
SCANS=2897
50.111698	91964.90625
63.023701	499173.6875
63.027901	154024.703125
65.002998	1477115.0
65.007401	306234.90625
65.839401	76691.59375
81.034302	73721.726562
83.013496	907705.375
95.050102	109548.101562
105.034302	391011.8125
107.013702	1883591.0
107.022598	159397.59375
119.050201	98340.898438
121.029198	669685.875
132.0215	643949.375
133.029297	17247200.0
133.041901	1287434.0
133.047302	531636.3125
138.329803	76982.65625
141.071899	81683.0625
143.050598	120523.703125
149.0242	1758164.0
151.003403	4095179.0
151.018295	255055.796875
153.345093	88719.703125
163.039902	133732.796875
163.158096	82452.34375
167.050995	90949.148438
169.066498	158004.296875
170.037506	110725.398438
171.044998	257928.0
173.062302	135832.90625
173.495102	162327.59375
174.032501	133857.90625
175.039993	2558655.0
176.548996	94506.546875
177.018906	134807.40625
185.062698	145408.90625
189.056305	162276.40625
195.044601	80993.78125
197.060394	250338.796875
198.032501	260866.5
199.039993	1459855.0
201.018997	503751.8125
211.040497	211412.59375
212.047195	109475.398438
213.055893	275430.6875
215.035202	269758.8125
217.050507	895407.5
223.040604	195061.09375
229.052505	96622.5625
239.035095	128145.796875
241.050598	411778.6875
243.029404	364195.40625
257.0466	181071.5
267.030609	124558.398438
285.040588	22931630.0
285.078705	820313.625
285.096008	601896.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119484
PEPMASS=285.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Luteolin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119484
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119484
SCANS=2898
79.645798	72916.65625
80.9161	60818.019531
107.014	151792.296875
133.030197	559596.1875
135.048004	81947.539062
149.024094	312195.6875
151.003403	2025948.0
151.018097	166180.0
169.065598	212181.09375
171.045502	271505.40625
173.061493	86515.5
175.039902	3762844.0
175.058395	251746.796875
185.060394	186858.5
189.056595	101107.703125
195.044998	90241.726562
196.526199	69521.476562
197.060699	843753.125
198.032104	539504.8125
199.039993	3486246.0
201.019501	903868.875
202.100998	547.169983
212.049194	144979.796875
213.055801	985857.625
215.035797	257413.296875
217.050705	2776185.0
223.040405	449759.5
226.027603	193067.90625
229.051193	242360.296875
239.035599	175929.09375
240.044296	140099.203125
241.050598	4233440.0
241.080597	163797.203125
242.022293	268763.6875
243.029999	2559519.0
243.059296	114357.296875
257.045685	860586.1875
267.030212	574169.1875
285.040497	54194340.0
285.0784	2057574.0
285.095795	1527346.0
286.044586	133776.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119487
PEPMASS=285.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Luteolin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119487
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119487
SCANS=2899
107.014	239063.09375
108.744698	96666.773438
133.030197	633769.5
149.024399	501431.0
151.003403	2264446.0
169.065903	267095.59375
171.045395	255737.296875
173.519806	561340.875
175.039902	4411069.0
185.061203	264893.8125
197.060806	885287.125
198.032898	494340.3125
199.039902	3849307.0
201.019394	1127860.0
202.100906	588.409973
202.111404	282489.8125
212.048706	150196.40625
213.055695	1178634.0
215.035202	335802.6875
217.050705	3098525.0
223.039703	580247.1875
226.027496	398307.0
229.052002	235797.5
237.194305	110323.796875
239.035202	193670.5
241.050598	4632792.0
242.022797	269488.3125
243.030106	2885421.0
257.045685	1002313.0
267.03009	735229.6875
285.040588	58668992.0
285.078308	2089034.0
285.096008	1708251.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119489
PEPMASS=285.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Luteolin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119489
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119489
SCANS=2900
103.765099	98794.039062
105.682999	110519.101562
107.014603	172906.09375
127.3414	102023.601562
133.030304	674243.3125
145.067093	123168.601562
149.024002	457797.8125
151.003494	2271861.0
169.065506	320050.1875
171.045807	247672.703125
173.060501	131221.5
175.039902	4451409.0
185.0616	206494.796875
197.060806	940092.125
198.031799	461625.3125
199.039902	3837300.0
201.019196	1264648.0
202.101898	703.369995
212.048706	162785.703125
213.055893	1009907.0
215.034897	374142.5
217.050705	3282894.0
223.040298	583689.0
226.0298	202543.796875
229.0513	139625.203125
239.035095	242242.296875
240.043198	164422.40625
241.050705	4111039.0
242.022095	356880.90625
243.029907	2968486.0
257.045593	1177744.0
266.340698	111939.296875
267.029602	773019.3125
285.040497	58497280.0
285.0784	2143146.0
285.095703	1614932.0
286.365692	103453.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119492
PEPMASS=285.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Luteolin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119492
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119492
SCANS=2901
75.240501	89499.132812
79.319504	95960.703125
83.077003	101835.101562
107.014099	252831.90625
133.030106	497872.6875
149.024307	468315.3125
151.003494	1826260.0
169.066299	166041.5
171.045593	220759.5
173.061096	112565.0
173.497406	546431.8125
175.039902	3597268.0
175.058304	213521.703125
185.062897	190046.09375
189.0569	100365.296875
197.060593	893355.0
198.031799	474099.40625
199.039902	3478030.0
201.019196	981290.8125
202.101105	683.650024
213.055603	1030413.0
215.035095	343487.59375
217.050797	2878894.0
217.076096	125087.398438
223.040207	532558.5
226.027496	243777.703125
229.052307	185487.09375
232.229507	100196.398438
239.035797	202656.703125
240.044403	230841.296875
241.050598	4314658.0
242.021805	262150.6875
243.029999	2363935.0
257.045013	747272.625
267.02951	598257.375
285.040588	51939480.0
285.078613	1940060.0
285.095795	1425057.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119494
PEPMASS=285.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Luteolin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119494
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119494
SCANS=2902
73.4561	85107.171875
83.6185	86550.023438
91.039803	93464.21875
107.013802	172281.59375
125.074997	82234.992188
126.971603	79467.679688
133.030396	480527.90625
149.024002	259956.90625
151.003601	1583641.0
169.066696	182070.59375
171.046295	159029.203125
175.039902	3334498.0
185.0616	181425.59375
197.060593	617688.0
198.031998	307353.59375
199.039902	2788180.0
201.019104	777108.875
202.101303	656.090027
213.055496	695571.1875
215.0354	275407.40625
217.050705	2302859.0
217.075897	119157.601562
223.039902	267325.5
226.028107	195616.59375
229.051193	124313.398438
239.034103	133813.296875
241.050598	3294460.0
242.022797	234867.59375
243.029999	2011972.0
243.059998	132691.90625
257.04541	804145.5
267.030212	498607.8125
285.040497	41316840.0
285.078308	1452422.0
285.096008	1226789.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119496
PEPMASS=285.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Luteolin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119496
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119496
SCANS=2903
55.255299	135033.203125
59.013699	362045.59375
63.023998	1323683.0
65.003197	3326305.0
75.856796	109617.101562
79.018997	187933.90625
81.0345	206848.296875
83.013702	1634947.0
89.040001	181171.90625
93.034599	256845.796875
105.034599	1036065.0
107.013901	4296141.0
115.0186	275645.6875
119.050499	181002.90625
121.029503	1253241.0
132.021698	1472891.0
133.029602	32355430.0
134.032806	607998.625
143.050095	438408.59375
145.029205	214533.796875
147.045197	249167.203125
149.024399	2812360.0
151.003693	7681524.0
157.065704	166677.703125
157.723404	133007.0
163.0392	218739.796875
169.065903	133304.296875
171.044998	465184.09375
173.023895	160750.0
174.033203	252000.0
175.039993	4204846.0
183.0457	169820.796875
185.060699	388020.6875
189.054993	215859.59375
196.056	138877.796875
197.0616	277304.40625
198.032196	750839.625
199.040207	2931772.0
201.019394	1068920.0
201.071198	151307.796875
201.288895	376800.90625
202.873199	438482.09375
211.040604	333495.40625
212.047897	209220.40625
213.055496	698132.3125
213.077103	132200.296875
214.028397	140997.296875
215.034897	573517.625
217.050293	1615222.0
223.039398	261961.5
229.050598	342272.59375
239.034393	212594.5
240.043793	158242.40625
241.0504	939325.8125
242.022507	219744.90625
243.029999	638083.3125
257.046204	375341.0
267.03009	296674.6875
283.719788	196864.5
284.03241	133675.296875
285.040588	55745260.0
286.043793	2052862.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119498
PEPMASS=285.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Luteolin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119498
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119498
SCANS=2904
59.013699	184953.59375
60.241199	114083.101562
61.279999	117941.703125
63.023899	1300536.0
65.003197	3070538.0
77.039902	243462.203125
79.018799	137111.796875
79.348099	117375.398438
81.034401	232563.0
83.013802	1483935.0
89.040001	189270.59375
93.034302	160579.5
95.050003	243010.59375
105.034599	853402.375
107.013901	4315597.0
108.992699	138890.703125
115.0187	175419.5
121.029503	1024658.0
124.3536	134447.90625
132.021896	1292074.0
133.029602	32449220.0
134.033096	558526.875
143.049896	311007.90625
145.029495	189572.90625
147.044998	225639.59375
149.024399	2718671.0
151.003693	6463876.0
153.571304	126888.601562
157.065598	180184.40625
157.795303	120705.101562
161.060501	166654.09375
163.039597	219065.5
169.065308	315813.1875
171.044998	724830.125
173.025208	207504.296875
173.060806	143675.203125
174.032806	348484.6875
175.039993	4279013.0
177.019608	197043.703125
185.061295	330490.1875
187.040604	160026.0
189.056198	261372.0
197.060898	475215.5
198.032303	716618.0
199.0401	2777172.0
201.019608	1317589.0
201.070908	274728.6875
201.289093	604862.3125
202.873306	493650.6875
208.704803	130812.296875
211.039993	401832.0
212.777496	131537.703125
213.055695	457872.09375
214.025406	128547.296875
215.034302	469994.1875
217.050598	1944364.0
223.041	236864.90625
229.049698	324864.0
240.039597	173898.09375
241.0504	1056892.0
242.020493	171113.5
243.029404	696162.625
257.0448	366208.6875
267.029907	400985.40625
285.040405	59950600.0
286.043793	2794716.0
286.373291	162046.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119501
PEPMASS=285.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Luteolin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119501
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119501
SCANS=2905
59.013699	406220.8125
63.023899	1274439.0
65.003197	3198690.0
75.999001	132460.40625
77.039803	187874.59375
81.034203	224161.59375
83.013802	1470766.0
93.034599	202385.703125
105.034599	1025344.0
107.013901	4427540.0
115.017899	165911.796875
121.029297	920373.6875
132.021698	1294302.0
133.029602	31517770.0
134.033005	523089.3125
143.050003	212372.203125
146.038696	181695.703125
147.045197	352440.8125
149.024506	2566628.0
151.003693	6489480.0
152.965698	129922.203125
163.039001	185392.5
169.015106	241363.40625
169.065704	255680.59375
171.045197	547383.875
173.024597	197801.09375
173.061203	163806.09375
174.031906	338053.3125
175.039993	3610149.0
185.060394	432349.6875
187.040207	126691.296875
189.056	275784.59375
197.061096	409110.6875
198.032501	756775.125
199.040298	2723256.0
199.076202	134140.5
201.019302	1142825.0
201.288895	386575.8125
202.872406	285637.0
211.039902	190157.40625
212.046707	183827.0
213.055695	540096.8125
215.034805	651261.3125
217.050293	1663291.0
223.039597	305908.40625
226.027298	163184.0
229.049805	245519.296875
237.464203	141953.5
239.034195	217438.0
240.043396	194306.59375
241.050095	737915.125
243.029694	571720.8125
257.045898	537737.6875
267.029205	279242.3125
276.393188	170251.203125
285.040497	58253152.0
286.044006	2109800.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119503
PEPMASS=285.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Luteolin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119503
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119503
SCANS=2906
59.013802	262007.5
63.0238	1143867.0
65.003098	2691410.0
77.039597	207045.90625
83.013603	1639826.0
93.033997	303915.09375
105.0345	792750.1875
107.013802	4356593.0
121.029404	1377034.0
126.582397	148600.0
132.021698	1405571.0
133.029404	30464950.0
134.032501	561116.375
143.050003	245857.59375
145.029694	191441.296875
147.045395	290484.0
147.644501	166363.40625
149.024399	2408557.0
151.003601	5934110.0
163.040604	190096.0
167.049698	167529.703125
169.065506	196970.796875
171.045197	540601.875
172.582901	165117.703125
173.024307	248151.59375
174.0327	233165.59375
175.024002	292552.3125
175.039993	3458681.0
182.039398	181105.296875
185.060898	506332.09375
189.055893	323557.0
195.045898	186886.59375
197.059906	192081.5
198.032394	657156.625
199.0401	2220956.0
201.019699	1095153.0
201.288605	397705.8125
202.874603	483000.1875
211.0401	257591.59375
212.045807	287151.09375
213.056107	407387.90625
215.034897	457917.8125
217.050598	1286299.0
223.039703	198615.09375
229.049606	291905.40625
241.050705	704755.875
243.029099	463885.90625
257.046814	281424.3125
267.030792	278992.1875
273.16391	154440.0
283.717499	205174.203125
285.04071	62852400.0
286.043701	2418501.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119505
PEPMASS=285.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Luteolin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119505
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119505
SCANS=2907
59.013802	386736.0
63.023998	1033245.0
64.219803	121870.296875
65.003197	3162823.0
83.013702	1535224.0
85.7201	184685.796875
88.814102	155111.0
92.1064	154140.296875
105.034698	829667.625
107.013802	4253708.0
108.992996	179372.59375
121.029404	1052462.0
132.021805	1289614.0
133.029602	28853980.0
134.032898	575288.375
143.050598	250839.203125
145.029602	190525.09375
147.045502	173694.296875
149.024399	2706562.0
151.003693	6282864.0
163.038803	159232.296875
167.050293	190854.09375
170.037201	179423.5
171.044907	432495.40625
174.032104	238507.0
175.039993	3594992.0
185.060806	420622.40625
187.039703	243173.796875
189.055801	211728.40625
195.0466	137746.796875
197.026306	137334.796875
197.060898	175324.40625
198.032104	564662.5
199.040207	2520272.0
201.019608	1004186.0
201.289398	409653.6875
202.872192	447514.90625
211.040894	236356.09375
213.055695	417148.1875
215.0345	496928.3125
217.050507	1853044.0
223.040207	240145.296875
229.050293	270595.8125
239.035995	156171.796875
240.042892	141851.09375
240.494797	142811.203125
241.050201	873938.375
243.029907	598846.375
257.046692	357574.09375
267.030701	266371.8125
269.098511	144954.0
285.040497	57673480.0
286.043304	2053397.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119507
PEPMASS=285.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Luteolin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119507
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119507
SCANS=2908
107.014099	347720.59375
129.858902	137138.0
133.030197	632219.5
149.024704	499494.8125
149.313202	152455.796875
151.003799	2333665.0
169.065598	307130.8125
171.045105	309290.5
174.201401	171142.796875
175.0401	4988742.0
185.061096	329737.40625
197.061005	1154620.0
198.0327	638827.1875
199.040207	4820587.0
201.019806	1102012.0
201.070602	198485.59375
201.2883	365553.0
202.873505	404538.8125
212.047104	209189.796875
213.055603	1259133.0
215.035202	484688.8125
217.050507	3927284.0
221.354706	138255.09375
223.0401	822872.1875
226.027893	397182.5
229.049103	289881.09375
239.034897	221135.5
240.044205	260196.796875
241.050507	5442362.0
242.0224	356450.1875
242.053207	204974.90625
243.029495	3465580.0
257.045288	1203049.0
267.029785	712157.1875
285.040314	82997528.0
286.043488	4442923.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119509
PEPMASS=285.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Luteolin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119509
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119509
SCANS=2909
84.756104	117695.796875
96.879997	130077.898438
96.923401	153182.5
107.013901	245350.703125
112.3162	130902.398438
116.5355	126965.5
133.030304	593473.5
149.024399	519114.1875
151.003693	2365145.0
155.051498	139305.296875
169.066101	249297.203125
171.045197	396016.6875
175.0233	282922.0
175.039993	4617374.0
185.060806	290420.40625
197.060699	1015672.0
198.032303	610152.0
199.040207	4145363.0
201.019699	1261951.0
201.070801	343475.0
201.288895	491765.8125
202.873993	496093.90625
212.046799	189876.40625
212.482803	159707.0
213.055695	1201224.0
215.035004	365230.0
217.050705	3840625.0
223.0392	534869.125
226.027695	384405.59375
229.050507	223770.296875
239.0354	282816.09375
241.050705	5928686.0
242.022293	404281.0
243.029602	3480594.0
257.045807	1081627.0
267.029297	863879.6875
285.040802	80495632.0
286.043915	3577629.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119512
PEPMASS=285.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Luteolin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119512
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119512
SCANS=2910
84.153099	131387.40625
84.731102	134834.296875
107.013901	294931.09375
133.030106	695371.8125
149.024399	541483.625
151.003494	2543957.0
169.065994	295464.1875
171.044907	388347.1875
175.023605	256133.203125
175.039993	5064675.0
185.061005	241198.703125
189.056198	163066.0
197.060806	1199530.0
198.032104	589002.375
199.040207	4495956.0
201.019608	1201899.0
201.071503	239540.40625
201.290695	439660.59375
202.870697	410732.8125
212.0466	185992.59375
213.055603	1386387.0
215.034302	376781.59375
217.050598	3993087.0
223.039993	797860.375
226.026093	313514.1875
229.0504	269337.1875
230.188004	137798.0
239.036697	359757.3125
240.043594	263244.8125
241.050705	5771481.0
242.0224	461171.09375
243.029602	3847074.0
257.04541	1348163.0
267.029602	827751.625
270.013611	174239.296875
285.04071	82121112.0
286.044006	4750104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119514
PEPMASS=285.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Luteolin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119514
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119514
SCANS=2911
78.740799	141501.203125
80.211403	128644.296875
107.014099	313761.1875
113.965897	152268.296875
133.029999	823882.8125
149.024307	559372.8125
151.003693	2680769.0
168.115097	175240.296875
169.065399	271066.40625
171.045105	440767.1875
173.060898	185807.40625
175.023499	256395.5
175.039993	5227064.0
185.0616	321377.90625
189.055298	173373.703125
197.060806	1245097.0
198.031998	576063.375
199.040207	4974850.0
201.019699	1381687.0
201.070694	188238.203125
202.874802	136164.90625
212.047394	207891.09375
213.055695	1384404.0
215.034698	504179.8125
217.050507	4341432.0
223.039795	648651.3125
226.026993	263070.3125
229.049896	292037.90625
239.034607	170585.0
240.043106	189213.5
241.050598	6075544.0
242.022598	365815.09375
243.029694	3574575.0
257.045502	1304788.0
267.029602	857550.125
285.040802	82747160.0
286.044006	4132859.0
286.077606	290728.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119516
PEPMASS=285.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Luteolin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119516
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119516
SCANS=2912
77.712799	152288.0
82.419998	166488.09375
88.084999	149983.703125
107.014297	325115.3125
117.313202	142175.90625
133.029907	703312.125
149.024399	439081.0
151.003906	2262017.0
169.065704	256179.296875
171.045502	461730.8125
175.0401	4669735.0
182.7547	137078.90625
185.0616	288629.5
188.826797	163543.203125
189.055206	137755.5
195.046005	149249.90625
197.060898	1128850.0
198.032501	634460.875
198.801605	152673.90625
199.040207	4215570.0
201.019608	1244749.0
201.070496	248837.90625
201.286804	325616.5
202.875595	361165.1875
213.055893	1327450.0
215.034698	380204.8125
217.050598	3638008.0
223.039505	738460.875
226.027695	317826.59375
229.050598	289669.5
239.035995	156820.203125
240.043304	258863.0
241.050507	5541749.0
241.079193	301510.0
242.022003	410656.09375
243.029495	3317233.0
257.045593	1384926.0
267.030212	738289.8125
285.040588	74522656.0
286.043793	3906376.0
286.076904	281975.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119518
PEPMASS=313.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ranitidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119518
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119518
SCANS=2913
51.592899	56143.261719
53.2943	61714.140625
55.0299	658866.625
55.033199	160283.796875
60.008801	3084009.0
60.012699	670229.125
62.998001	64906.898438
69.009804	91075.789062
85.004501	124498.601562
86.096298	64291.828125
97.012001	129521.703125
106.041801	76501.09375
107.162102	74251.359375
110.351097	77085.257812
110.990799	194212.296875
111.998596	6227048.0
112.008301	580197.0
112.012802	238695.796875
116.046402	5259988.0
116.056702	477030.8125
125.006302	290574.8125
126.014702	175185.90625
136.077606	100465.296875
140.018204	148868.59375
140.029694	101130.296875
142.061996	10845140.0
142.075806	674306.625
142.081497	403357.40625
153.103394	242677.40625
155.040802	344162.90625
170.064407	12480500.0
170.082306	720641.0
170.089798	398971.40625
171.067795	111753.0
173.520798	123895.101562
213.108002	73326.023438
248.945297	69892.6875
249.8423	71953.523438
253.128601	83503.953125
261.967285	62961.289062
313.134186	549824.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119520
PEPMASS=313.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ranitidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119520
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119520
SCANS=2914
55.029999	445254.90625
55.033199	175067.5
59.001202	82187.59375
60.0089	2378610.0
60.012699	532843.6875
85.004501	200657.203125
100.940697	94932.710938
101.130699	84729.046875
110.991096	136825.796875
111.998703	5301424.0
112.008499	565758.625
116.046501	4563527.0
116.056702	442093.3125
125.007401	173083.09375
126.014603	206245.203125
140.018005	165117.5
142.062195	8995106.0
142.076004	611847.875
142.081696	356931.09375
153.103806	106561.101562
155.041	312117.5
170.064499	10569930.0
170.082504	645311.5
170.089798	344933.5
173.496597	162164.5
244.365097	104059.898438
274.957092	91113.023438
313.135406	372538.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119523
PEPMASS=313.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ranitidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119523
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119523
SCANS=2915
50.396099	101255.398438
55.029999	392783.8125
60.0089	2569684.0
60.012798	540180.3125
68.192902	107439.5
75.629303	112530.0
77.528603	111737.898438
102.388702	106775.796875
110.9916	142195.296875
111.998703	4769233.0
112.008499	520929.09375
116.046501	4030615.0
116.056801	314371.59375
125.007202	248105.40625
140.017899	173311.0
142.062195	8997206.0
142.075897	567131.6875
153.102798	178789.703125
155.042099	246575.09375
170.064499	9471970.0
170.082397	544151.125
173.498596	556618.3125
184.861694	114684.796875
202.101501	376.859985
213.108505	116161.398438
313.132996	474490.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119526
PEPMASS=313.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ranitidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119526
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119526
SCANS=2916
54.972698	82509.460938
55.0299	411087.90625
60.008801	1809958.0
60.012699	417460.6875
65.705299	78366.59375
67.663498	94035.132812
85.004402	170369.59375
111.998596	3938190.0
112.008202	437307.8125
114.778397	81621.046875
116.046303	3359950.0
116.056602	333298.6875
125.007401	181628.796875
140.018005	129026.398438
142.061996	7415216.0
142.075699	530635.3125
153.104797	156330.09375
155.041397	180481.296875
170.064407	8129447.0
170.082397	497217.3125
202.101501	386.440002
269.268188	90857.90625
313.134491	386233.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119528
PEPMASS=313.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ranitidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119528
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119528
SCANS=2917
55.0299	171650.0
60.008801	1095050.0
60.012699	243550.203125
85.004799	63340.050781
110.991203	95742.75
111.998596	2075179.0
112.008102	189031.703125
116.046402	1902285.0
116.056396	139184.09375
125.007202	116275.601562
142.061996	4447975.0
142.075897	253504.09375
153.104507	60713.21875
155.041702	124495.296875
158.819702	57686.269531
163.362503	57331.558594
168.245697	55461.53125
170.064407	5414558.0
170.082397	297930.90625
170.090393	183174.90625
173.497696	191380.90625
313.134186	234876.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119530
PEPMASS=313.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ranitidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119530
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119530
SCANS=2918
111.998802	420885.59375
116.046402	1514546.0
142.061996	29796970.0
145.007599	156771.0
152.046295	141399.703125
167.118393	135144.0
170.064407	13538200.0
176.050705	106066.101562
213.106903	259579.5
253.1306	492008.09375
269.605103	89144.546875
279.144104	140355.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119532
PEPMASS=313.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ranitidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119532
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119532
SCANS=2919
109.027802	76737.382812
111.999001	174931.796875
116.046501	757132.625
119.090599	78695.617188
142.062195	14477290.0
142.440598	77706.460938
156.377808	82682.453125
170.064499	6301604.0
173.517502	183248.703125
176.049393	117683.101562
194.105606	73490.023438
213.106705	143605.59375
253.1306	152288.703125
267.399506	81462.851562
312.281891	80342.476562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119535
PEPMASS=313.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ranitidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119535
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119535
SCANS=2920
106.031601	48285.160156
116.046204	112612.203125
142.061905	2292271.0
153.436096	47093.339844
168.280701	45545.570312
170.064301	880794.625
173.494003	122896.796875
253.129593	52148.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119537
PEPMASS=313.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ranitidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119537
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119537
SCANS=2921
55.030102	2399175.0
56.864601	220318.0
60.008999	11763700.0
67.029602	283033.40625
69.009598	508061.8125
73.033302	221208.40625
85.004601	508064.59375
97.011902	240005.5
106.041702	413491.8125
108.741096	232882.796875
110.991402	723482.3125
111.998901	22326600.0
116.0466	17715460.0
125.006699	764838.3125
126.015198	571019.1875
140.017303	606633.375
140.030106	232971.0
142.062195	31620960.0
143.067001	290906.59375
153.103699	754240.125
155.041595	1142499.0
170.064606	40483512.0
171.067398	1188745.0
176.049805	249471.09375
201.289902	891075.625
202.872498	798459.1875
223.477997	270507.8125
241.833099	220193.203125
313.133911	2013081.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119539
PEPMASS=313.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ranitidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119539
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119539
SCANS=2922
52.676201	243038.90625
53.2258	250320.203125
55.030102	2484622.0
60.008999	12522100.0
63.206699	329991.6875
69.009399	582721.1875
72.319702	259728.703125
73.905899	215554.90625
85.004303	552375.625
97.011803	410705.40625
106.041603	255410.796875
110.991096	860683.625
111.998901	21837420.0
113.001801	404355.0
116.0466	18120910.0
125.006897	770638.0
126.014397	829314.875
127.046501	287366.0
135.094406	242735.203125
136.076599	430932.90625
140.017197	600939.5
140.030197	259860.90625
142.062195	33387170.0
143.065704	618076.0
153.103104	709341.125
155.041199	1229420.0
170.064499	40363032.0
171.067398	1010932.0
173.4841	418509.1875
201.289398	572253.8125
202.872604	616446.5
242.391495	245553.59375
313.133698	2076834.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119541
PEPMASS=313.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ranitidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119541
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119541
SCANS=2923
53.937599	297935.5
55.0299	2342646.0
60.008801	11361430.0
67.0298	360019.1875
69.009399	467756.6875
85.004303	529356.3125
86.019699	304577.09375
95.407501	278243.1875
110.990997	338044.1875
111.998703	21557260.0
113.002701	356443.0
116.046402	17880910.0
121.913803	422601.3125
125.0065	779564.875
126.015404	362743.0
128.1922	285541.0
140.016998	360950.0
142.062103	32666890.0
143.066193	680653.875
150.464798	306812.3125
153.103195	668097.1875
155.041107	929977.1875
170.064499	39092860.0
171.067596	1261137.0
184.802094	344368.59375
201.289093	923775.0
202.873001	865072.1875
260.149902	368616.3125
313.134705	1931689.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119543
PEPMASS=313.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ranitidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119543
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119543
SCANS=2924
55.015598	280845.0
55.029999	1884975.0
60.008801	10573780.0
65.039299	287470.40625
69.0093	579386.625
70.2164	253714.703125
85.004501	493466.1875
97.011597	347224.3125
110.990997	753046.375
111.998703	20877600.0
116.046402	17095450.0
116.055801	345559.6875
124.076302	303221.0
125.006401	733505.125
126.014297	789232.625
140.017807	425424.40625
142.062103	32949480.0
143.065598	450722.09375
153.103607	420179.1875
155.041199	1158336.0
170.064499	40293232.0
171.067596	878954.375
201.070694	407255.0
201.2883	461505.09375
202.874298	404056.8125
262.691193	291186.59375
313.134186	2386125.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119545
PEPMASS=313.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ranitidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119545
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119545
SCANS=2925
50.7976	281380.5
55.0299	2171707.0
55.477402	212769.203125
60.008801	10454440.0
69.009598	571766.8125
70.724998	226325.90625
85.004501	484165.8125
86.019798	362083.0
94.600197	249335.09375
97.0112	272400.40625
97.276604	255463.296875
98.598503	277346.5
110.990799	645669.3125
111.998802	19192960.0
116.046402	15168490.0
116.060799	404780.5
125.006699	750182.5
126.014999	391834.0
135.802307	307981.3125
140.017395	458189.90625
142.062103	26651070.0
153.103607	480666.09375
155.040604	1077593.0
170.064499	34223080.0
171.067902	801180.6875
201.071899	432452.59375
201.287598	954311.6875
202.874207	873745.1875
313.134399	2046039.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119547
PEPMASS=313.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ranitidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119547
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119547
SCANS=2926
106.041397	102574.5
111.999001	940832.8125
112.049103	66160.21875
116.0466	4040161.0
118.042198	73234.210938
122.036003	79959.226562
141.596207	141548.0
142.062302	68593824.0
142.531494	146624.59375
143.065399	775207.1875
145.007706	398776.3125
152.046799	353520.8125
167.119003	227302.40625
170.064606	31884430.0
171.067596	728988.3125
176.049896	683476.125
197.091293	122302.203125
199.054993	89051.078125
201.071396	174125.59375
201.287292	343461.5
202.875107	356445.6875
213.106796	829546.875
253.1306	1100742.0
279.14621	444742.09375
313.168304	104588.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119549
PEPMASS=313.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ranitidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119549
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119549
SCANS=2927
92.024902	203370.09375
111.9991	1432532.0
116.046501	4590595.0
133.012497	237380.296875
142.062195	89574096.0
143.065399	962994.375
145.007797	455364.6875
152.046799	503144.09375
167.118698	422685.6875
170.064606	38676320.0
171.067703	1069070.0
176.050003	1022959.0
201.070496	393048.09375
201.289993	584984.5
202.872101	582215.125
205.085693	210766.796875
213.106705	973914.625
253.130493	1276751.0
279.147614	734265.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119552
PEPMASS=313.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ranitidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119552
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119552
SCANS=2928
87.077797	213557.0
89.530701	205916.40625
111.9991	1514238.0
116.0466	6052968.0
117.953796	280512.1875
124.227203	207983.5
141.595505	259198.703125
142.062195	114527296.0
143.065399	1196387.0
145.007797	599424.3125
152.046799	598875.8125
167.119202	487136.1875
170.064606	49050820.0
171.067596	1300740.0
173.031296	219919.203125
173.484604	618092.875
176.050003	1333489.0
201.071304	499886.0
201.286407	795515.125
202.875198	958043.3125
213.106705	1221324.0
253.130295	1897816.0
264.309601	270260.09375
279.146301	854257.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119554
PEPMASS=313.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ranitidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119554
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119554
SCANS=2929
111.999199	877847.375
116.0466	3923365.0
136.0755	264028.59375
142.062302	80458016.0
143.065308	1029146.0
145.007706	471662.8125
152.046204	294570.40625
167.119797	348231.40625
170.064606	33381060.0
171.067307	925103.125
176.049896	941059.125
198.873306	316485.6875
201.071304	778482.5
201.285706	1128675.0
202.876907	1137381.0
212.223099	250688.703125
213.106705	590142.8125
221.344406	287062.6875
253.130295	1414640.0
279.148499	553414.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119556
PEPMASS=313.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ranitidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
INCHIAUX=VMXUWOKSQNHOCA-UKTHLTGXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119556
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119556
SCANS=2930
107.316498	202723.296875
109.261497	222137.59375
111.373703	175743.59375
111.9991	605149.8125
112.935898	197632.796875
116.0466	3739128.0
142.062302	66465740.0
143.065598	836426.875
152.046799	437813.1875
170.064606	27594680.0
171.067307	664640.125
173.484207	460067.09375
176.049896	941869.8125
201.071198	610739.1875
201.289093	1062379.0
202.873306	1174278.0
213.106705	493712.09375
232.595398	241735.796875
237.807098	238383.5
253.130402	1150887.0
279.146393	492089.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119558
PEPMASS=391.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=11-Deoxycortisol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
INCHIAUX=WHBHBVVOGNECLV-OBQKJFGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119558
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119558
SCANS=2931
52.966599	241883.40625
59.014	319223.59375
73.198502	273760.3125
86.841698	248779.203125
103.831497	268655.8125
116.649696	287860.1875
122.071999	290492.40625
123.0812	293779.40625
134.022995	245262.0
173.495499	1050104.0
202.101196	452.299988
271.173096	333562.90625
285.186096	971866.125
299.165588	6125166.0
315.196808	32901320.0
316.200897	896744.8125
327.196899	1212257.0
345.209198	453070.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119561
PEPMASS=391.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=11-Deoxycortisol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
INCHIAUX=WHBHBVVOGNECLV-OBQKJFGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119561
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119561
SCANS=2932
123.0821	455937.40625
133.888107	351720.59375
173.497498	1337251.0
202.101501	359.209991
213.532898	361411.40625
271.174011	363900.3125
299.165497	6404347.0
315.196808	31653850.0
315.241211	1038854.0
316.201111	1125787.0
327.197601	1081732.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119563
PEPMASS=391.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=11-Deoxycortisol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
INCHIAUX=WHBHBVVOGNECLV-OBQKJFGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119563
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119563
SCANS=2933
56.321602	310428.90625
56.400002	385438.0
62.979198	366103.0
80.782303	308971.59375
106.9524	286181.3125
119.346901	320918.1875
125.791199	321983.6875
128.8022	326522.8125
173.493896	566139.3125
197.452103	347660.1875
202.101593	349.920013
285.185791	920485.875
299.165985	5345519.0
315.196899	36046088.0
315.262909	1055697.0
316.19931	1264896.0
324.288788	356044.1875
327.196289	1267343.0
345.205902	391273.3125
385.542114	339814.5
391.218414	470511.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119565
PEPMASS=391.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=11-Deoxycortisol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
INCHIAUX=WHBHBVVOGNECLV-OBQKJFGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119565
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119565
SCANS=2934
57.711102	348448.90625
58.3134	288710.3125
59.859798	297922.0
61.5494	311084.6875
63.417099	328286.59375
75.147102	344831.59375
77.486702	292811.1875
77.769997	307511.40625
186.412094	313626.8125
192.642105	303098.6875
201.631195	306620.8125
256.386505	319174.8125
285.187714	609211.5
299.165314	5043576.0
315.196686	25052070.0
316.201599	510417.0
327.197906	864106.625
345.208313	447341.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119568
PEPMASS=391.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=11-Deoxycortisol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
INCHIAUX=WHBHBVVOGNECLV-OBQKJFGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119568
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119568
SCANS=2935
60.193199	340231.59375
65.323799	271171.1875
68.882202	343512.8125
87.402603	285953.40625
285.187103	764542.125
299.16571	5323438.0
315.196686	27328370.0
316.200104	780050.5
326.808014	292953.0
327.196808	1067006.0
345.208008	604021.5
369.834808	299552.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119570
PEPMASS=391.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=11-Deoxycortisol - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
INCHIAUX=WHBHBVVOGNECLV-OBQKJFGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119570
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119570
SCANS=2936
104.135696	243199.703125
114.354301	215473.90625
120.263397	190295.0
124.010803	249845.09375
124.038101	206088.796875
173.496399	1446443.0
202.101395	672.349976
285.186798	2470899.0
315.196991	156504608.0
316.203308	558569.375
327.196991	971507.3125
345.207611	54104728.0
345.28299	1368610.0
360.048798	379968.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119572
PEPMASS=391.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=11-Deoxycortisol - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
INCHIAUX=WHBHBVVOGNECLV-OBQKJFGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119572
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119572
SCANS=2937
102.109596	211667.40625
105.139	208110.90625
140.979797	301188.59375
164.388397	310578.0
170.092896	269473.0
179.826096	285866.3125
187.401703	347762.6875
202.101303	610.02002
267.064301	335833.8125
275.765808	359457.3125
285.185913	2690952.0
298.030914	321836.8125
313.180206	443831.3125
315.196899	155666208.0
316.202209	383358.90625
327.197113	605742.3125
345.207611	57571480.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119575
PEPMASS=391.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=11-Deoxycortisol - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
INCHIAUX=WHBHBVVOGNECLV-OBQKJFGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119575
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119575
SCANS=2938
102.616997	179625.09375
126.858398	254101.5
145.9823	322238.09375
173.495407	1225582.0
196.689499	295218.3125
202.101105	627.799988
219.210098	321942.0
224.593506	367461.09375
263.474304	337138.90625
285.186188	2937946.0
313.183105	492744.1875
315.196899	167505504.0
316.200287	1432618.0
327.196289	1005091.0
345.207489	59489240.0
345.28299	1548301.0
349.23111	424236.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119577
PEPMASS=391.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=11-Deoxycortisol - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
INCHIAUX=WHBHBVVOGNECLV-OBQKJFGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119577
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119577
SCANS=2939
109.175797	175850.296875
136.243393	208704.296875
149.363602	224444.09375
153.428604	232251.296875
173.525101	278389.09375
181.841293	238851.296875
202.101196	554.880005
278.060211	324754.40625
285.185913	1978052.0
313.182312	373750.1875
315.196899	115483400.0
316.200012	450207.8125
327.19751	551780.125
345.207611	42508672.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119580
PEPMASS=391.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=11-Deoxycortisol - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
INCHIAUX=WHBHBVVOGNECLV-OBQKJFGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119580
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119580
SCANS=2940
107.905197	148882.203125
173.518997	1981476.0
196.027802	335439.6875
202.101395	714.390015
280.811401	244671.203125
281.370911	235878.40625
285.18631	1425479.0
315.196899	92844192.0
315.262604	2284680.0
316.200897	468909.6875
321.656586	242971.796875
327.200806	461365.40625
345.207489	35558080.0
345.283295	988313.375
359.437408	244514.40625
362.352814	233158.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119582
PEPMASS=405.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=11-Deoxycortisol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
INCHIAUX=WHBHBVVOGNECLV-OBQKJFGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119582
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119582
SCANS=2941
57.9725	16597.820312
57.975601	328636.40625
58.888802	15524.660156
58.975101	14713.94043
58.978901	15836.610352
59.013699	5240345.0
59.138901	8604.910156
59.971298	53052.710938
60.017101	60039.25
61.988201	49510.949219
71.013496	9166.709961
95.344002	8671.480469
108.8909	8029.189941
116.928101	10988.959961
117.269302	8984.629883
118.926697	10381.5
121.066498	13202.230469
122.0383	9493.120117
122.630096	7245.910156
123.081596	126378.898438
125.0606	9455.269531
135.081406	40152.140625
137.097595	14853.980469
161.062103	9235.400391
163.076706	27134.75
173.098297	14288.490234
173.484406	9716.830078
175.076294	32948.378906
175.112701	18821.380859
201.287598	19115.839844
202.876404	23217.460938
210.890594	8847.519531
269.15509	61003.308594
271.137299	7696.779785
271.170593	183916.90625
272.17569	16662.439453
278.797913	10648.530273
281.154999	122085.5
282.125702	10367.929688
282.160706	12982.030273
283.170288	70312.898438
285.186005	290072.1875
286.189209	25219.179688
297.149597	89764.703125
299.165314	3106607.0
300.16861	295665.0
313.181396	52571.738281
313.654205	24549.529297
315.196411	12814130.0
316.200012	1297337.0
316.750793	26974.519531
327.196594	280298.5
328.2005	28077.380859
345.206787	72240.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119583
PEPMASS=405.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=11-Deoxycortisol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
INCHIAUX=WHBHBVVOGNECLV-OBQKJFGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119583
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119583
SCANS=2942
52.8825	8058.779785
56.583801	10052.269531
57.9758	22287.480469
59.013699	3402754.0
60.017101	33232.539062
61.9883	82760.140625
76.691399	8065.649902
80.964798	11393.110352
81.2351	8324.660156
109.831497	8241.94043
116.928497	12015.919922
121.065903	11627.389648
123.081596	82567.65625
125.0606	11837.169922
133.992004	14580.44043
135.081497	33254.820312
163.076904	13145.179688
173.097198	17561.800781
173.486694	16778.509766
175.076004	18573.900391
176.081802	9025.570312
187.112793	15034.339844
201.071503	13702.589844
269.15509	49484.769531
271.170502	126228.101562
272.1745	11527.839844
281.154694	101132.796875
282.161407	9561.740234
283.17041	44289.789062
284.058014	9493.919922
285.058594	34472.160156
285.092499	10280.519531
285.185913	200233.796875
286.189697	31053.929688
297.149414	77171.617188
298.15451	11021.299805
299.165314	2201798.0
300.16861	195320.09375
301.035309	27712.259766
313.180115	50836.050781
315.196411	9326918.0
316.200012	955366.625
327.196503	172820.90625
328.199188	22416.900391
345.207001	48814.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119584
PEPMASS=231.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Melatonin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119584
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119584
SCANS=2943
88.053902	6689.790039
144.046295	32970.179688
145.053802	16470.089844
172.078003	7734.560059
173.519104	21823.900391
184.950302	167804.0
187.943497	7564.819824
201.643204	5672.850098
202.101303	394.179993
203.752396	5483.819824
216.090393	4761039.0
216.116104	189984.5
216.126801	128772.398438
231.1138	66093.023438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119586
PEPMASS=231.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Melatonin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119586
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119586
SCANS=2944
76.479103	9951.610352
91.518997	8156.97998
121.678596	9537.280273
173.497803	19925.759766
181.988907	8569.290039
184.950195	102502.703125
202.101105	667.820007
210.981598	12661.419922
216.090393	1706524.0
216.116104	71715.132812
216.126801	49459.160156
231.115295	20731.619141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119589
PEPMASS=231.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Melatonin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119589
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119589
SCANS=2945
69.896599	3760.860107
72.0242	3400.52002
120.4412	4240.439941
128.805206	3283.209961
147.628998	4108.0
160.615799	3574.719971
163.039597	3988.469971
173.499405	7675.560059
184.950195	57227.671875
187.941299	12145.709961
202.101196	621.369995
210.983597	4216.939941
216.090393	665702.0
216.116196	26660.470703
216.126801	19724.380859
221.811096	3486.629883
231.114395	7539.850098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119591
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119591
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119591
SCANS=2946
55.612598	218086.796875
62.971901	223316.296875
65.039398	2991002.0
65.0438	597556.5
67.0187	3921571.0
67.0233	628159.125
81.897598	192798.90625
98.862503	246825.90625
109.029297	64329720.0
109.038696	5503308.0
109.042702	2560202.0
123.116402	251104.703125
126.042999	258289.796875
153.019196	16099010.0
153.034103	873733.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119594
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119594
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119594
SCANS=2947
57.8381	258698.0
62.430901	241636.90625
65.039398	2735081.0
66.9049	280518.0
67.0187	3737493.0
67.023102	448119.3125
96.501503	344280.59375
108.515701	355356.59375
109.029404	60013380.0
109.038696	5059506.0
109.042702	2416894.0
122.100502	310572.40625
144.111694	302089.1875
153.019196	15455320.0
153.034195	849134.8125
179.316895	249166.59375
181.436798	261385.703125
202.101395	204.479996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119596
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119596
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119596
SCANS=2948
65.039398	2234937.0
67.0187	2875437.0
67.023102	538002.125
109.029404	48211980.0
109.038696	4197917.0
109.042801	1746574.0
116.551399	282799.8125
136.143707	320391.3125
139.840698	336856.3125
153.019196	12547790.0
153.034195	740162.125
154.258896	321316.09375
202.100998	247.649994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119598
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119598
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119598
SCANS=2949
65.039398	1298392.0
67.0187	1828379.0
67.023102	272175.3125
67.177002	202919.59375
74.528503	185545.90625
101.087303	198341.5
105.390999	214801.0
109.019997	974372.125
109.029297	31992390.0
109.038803	2776252.0
109.042702	1165396.0
153.019196	8116990.0
153.034393	439347.3125
161.185104	247513.5
167.868301	213300.296875
173.520096	478858.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119601
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119601
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119601
SCANS=2950
65.039398	831110.875
67.018799	871332.5
77.702103	161070.0
98.815697	175063.5
109.029404	17565560.0
109.038696	1475002.0
109.042702	648641.625
153.019196	4011200.0
173.496002	391958.0
202.101501	238.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119603
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119603
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119603
SCANS=2951
54.9953	39258.128906
65.039398	828981.625
65.0438	140568.0
67.0186	204119.703125
81.034698	40259.839844
109.029297	51409312.0
109.038696	4726211.0
109.042702	1699120.0
111.0084	44632.878906
153.019196	906473.875
153.033997	54843.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119605
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119605
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119605
SCANS=2952
57.4828	243978.0
65.039398	1228107.0
67.018997	413369.59375
81.274399	227330.0
101.648201	205465.703125
108.483704	240548.5
109.029404	80344080.0
109.038696	7210650.0
109.042702	3020148.0
126.652901	236266.09375
153.020004	294125.0
173.519394	465017.40625
189.710007	293012.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119607
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119607
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119607
SCANS=2953
65.039703	484932.3125
80.060799	296958.5
103.214897	284094.6875
109.029404	32464710.0
109.038696	2981105.0
109.042702	1054829.0
111.221497	380974.09375
116.204597	303116.3125
202.102295	475.619995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119609
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119609
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119609
SCANS=2954
52.421501	105598.601562
55.82	96719.773438
92.472099	116669.703125
105.496803	110111.0
109.029404	6188555.0
109.038696	539224.8125
117.510902	114489.703125
173.496399	282346.90625
202.102005	395.23999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119611
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119611
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119611
SCANS=2955
65.003197	176031.59375
65.039597	4569276.0
67.018898	5108119.0
71.9534	138935.5
76.380798	123722.398438
89.285896	119438.101562
99.392403	146201.59375
107.013702	141339.5
108.379303	123425.398438
109.029503	73734288.0
136.402206	118649.296875
153.019394	11203960.0
173.484695	293608.40625
179.524399	147190.796875
201.071701	224127.90625
201.289093	446762.40625
202.873093	392139.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119614
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119614
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119614
SCANS=2956
55.1119	202143.703125
59.448799	200339.703125
65.003098	327922.1875
65.039398	6336164.0
67.0187	7061608.0
79.575203	205102.90625
88.084503	199905.203125
108.176201	207154.5
109.029404	98981984.0
111.008698	235801.09375
129.705597	215090.703125
153.019302	14983490.0
169.019806	258412.296875
201.070694	386777.3125
201.289307	714000.3125
202.872696	663581.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119616
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119616
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119616
SCANS=2957
65.039497	6253090.0
67.0187	7218949.0
86.843697	286268.5
102.943298	363973.8125
109.029404	92734768.0
153.019302	14668590.0
168.820297	315756.6875
201.071396	533529.875
201.290405	1046575.0
202.871506	974921.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119618
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119618
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119618
SCANS=2958
53.763199	285526.09375
56.845901	252423.90625
65.003098	413091.1875
65.039497	4561262.0
67.018799	5105191.0
106.371803	283289.40625
109.029404	76941776.0
149.848999	314288.3125
153.019302	12298850.0
201.071701	347276.1875
201.289902	698309.0
202.872498	665406.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119619
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119619
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119619
SCANS=2959
50.6138	205116.5
52.471001	222354.296875
63.720798	182526.5
65.039497	2742252.0
67.018799	3070968.0
68.004997	181019.90625
84.736198	200570.203125
109.029503	45975420.0
153.019302	7297793.0
191.188507	247027.796875
192.906998	206593.90625
201.072006	352145.09375
201.290802	525367.1875
202.872299	415691.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119622
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
INCHIAUX=UYEMGAFJOZZIFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119622
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119622
SCANS=2960
65.039299	191122.90625
67.0186	32487.230469
81.034401	3907.659912
108.716202	6829.290039
109.029198	11099890.0
109.344101	8232.950195
111.008003	7658.850098
132.510803	3674.669922
153.019196	533871.375
154.022797	17551.199219
201.071701	4287.709961
201.288498	5239.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119625
PEPMASS=193.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ferulic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)/C=C/C(=O)O
INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119625
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119625
SCANS=2961
50.074299	27523.630859
77.018303	28758.939453
80.723602	34263.78125
94.783997	32311.5
102.933502	81662.796875
106.043098	62227.960938
133.029404	639547.375
134.037201	3464347.0
134.049896	219839.703125
134.055695	96307.476562
149.060699	763753.875
178.0271	1720041.0
193.050598	913333.375
195.629898	28836.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119627
PEPMASS=193.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ferulic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)/C=C/C(=O)O
INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119627
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119627
SCANS=2962
61.1213	11049.259766
68.450996	11122.30957
81.915497	10457.25
84.549896	11830.219727
102.932999	75767.671875
106.042	33224.039062
130.939194	49424.359375
133.029099	323145.1875
134.036896	1576209.0
149.047607	22898.289062
149.060394	347205.5
178.026901	800370.625
193.030594	21894.730469
193.050507	436908.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119629
PEPMASS=193.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ferulic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)/C=C/C(=O)O
INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119629
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119629
SCANS=2963
102.933296	76557.171875
106.042297	21990.160156
130.939606	44403.941406
133.029404	155208.703125
134.037201	830290.375
134.049896	44509.179688
134.054993	30063.830078
149.060699	179435.40625
178.026993	395567.5
193.050507	219799.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119632
PEPMASS=193.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ferulic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)/C=C/C(=O)O
INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119632
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119632
SCANS=2964
58.117298	3858.51001
64.906197	3597.570068
68.843597	3321.77002
70.238297	3303.52002
86.949997	5578.200195
89.925499	3767.790039
90.933701	7320.399902
102.933296	61598.621094
106.042397	10979.389648
106.049698	3555.449951
114.369797	2992.01001
115.996696	3434.149902
117.420197	3407.340088
130.939606	43328.46875
133.029404	94247.40625
133.041504	6872.0
134.037201	543632.125
134.050003	34435.261719
134.054993	17045.990234
140.463501	3370.840088
146.923706	7532.240234
149.060699	116678.796875
149.074707	5347.180176
173.496994	14526.969727
178.0271	277848.0
178.046494	13036.700195
186.012405	4383.040039
192.704498	3451.199951
192.989395	4441.419922
193.050507	158903.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119634
PEPMASS=193.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ferulic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)/C=C/C(=O)O
INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119634
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119634
SCANS=2965
63.8293	3653.969971
65.699799	3498.850098
67.073601	3226.23999
78.285202	3832.689941
86.949997	3614.149902
90.933197	5368.029785
102.933296	27261.910156
106.042603	5650.089844
130.939697	17877.820312
133.029297	52829.230469
134.037094	282831.8125
134.049896	17225.460938
146.238007	5752.75
149.060501	56773.941406
173.500793	5449.149902
178.026901	128868.0
192.990097	9382.099609
193.0504	80537.382812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119637
PEPMASS=193.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ferulic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)/C=C/C(=O)O
INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119637
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119637
SCANS=2966
51.646599	284655.90625
54.297501	337789.90625
67.925903	339429.90625
102.185402	329681.6875
107.050201	460243.1875
117.034599	898473.3125
129.612595	349547.90625
134.037201	77747168.0
149.060593	203618208.0
178.026993	152140896.0
193.050995	1045531.0
201.071106	689811.3125
201.289307	1162337.0
202.873093	1208671.0
204.005493	390925.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119640
PEPMASS=193.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ferulic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)/C=C/C(=O)O
INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119640
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119640
SCANS=2967
117.0345	1011667.0
134.037201	106084600.0
149.060699	265202000.0
178.026993	202718896.0
193.050095	1743680.0
201.071396	1066634.0
201.290894	1399025.0
202.871307	1684556.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119642
PEPMASS=193.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ferulic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)/C=C/C(=O)O
INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119642
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119642
SCANS=2968
51.209999	685570.3125
67.4674	544718.3125
75.1203	561206.125
100.705597	584095.8125
107.050201	645391.3125
117.034302	1595201.0
123.020599	674656.3125
134.037292	97653952.0
149.060699	234049408.0
178.026993	170651904.0
193.050797	1345017.0
201.071304	1334854.0
201.290497	2078652.0
202.871201	2581935.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119644
PEPMASS=193.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ferulic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)/C=C/C(=O)O
INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119644
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119644
SCANS=2969
53.988098	362270.8125
54.4632	505767.8125
57.311401	428758.8125
68.072998	478487.40625
91.8582	432515.5
107.0504	509886.40625
134.037292	62798288.0
149.060699	155697504.0
178.0271	114445800.0
180.690308	409468.3125
193.051498	672351.125
201.072098	668732.8125
201.2901	2948163.0
202.871796	2581315.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119647
PEPMASS=193.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Ferulic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)/C=C/C(=O)O
INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119647
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119647
SCANS=2970
86.840302	324871.8125
117.034302	750934.6875
134.037292	53733072.0
149.060699	128069600.0
153.475403	360101.0
178.0271	94809792.0
191.709198	340794.90625
193.051193	634248.1875
201.070496	666584.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119649
PEPMASS=227.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Traumatic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCC/C=C/C(=O)O
INCHI=InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119649
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119649
SCANS=2971
57.034698	545761.5
63.011002	586315.5
74.518204	437212.5
111.081596	1322508.0
116.322197	559099.8125
140.876907	478000.09375
150.656296	476427.40625
156.786804	467609.1875
165.128403	30397920.0
173.497299	862385.0
183.139008	146282208.0
183.158798	6136070.0
183.167007	4895983.0
191.1073	702713.8125
209.118805	1454780.0
216.9263	595880.125
227.128998	25460890.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119651
PEPMASS=227.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Traumatic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCC/C=C/C(=O)O
INCHI=InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119651
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119651
SCANS=2972
56.451599	455594.8125
69.034401	504505.5
90.536598	486547.40625
111.081596	1076629.0
115.150703	565309.8125
165.128296	28067420.0
183.139008	133814800.0
183.158905	6408354.0
183.167206	4053453.0
209.117996	1415665.0
227.128906	24378100.0
234.501297	574627.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119654
PEPMASS=227.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Traumatic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCC/C=C/C(=O)O
INCHI=InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119654
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119654
SCANS=2973
52.2127	450425.0
69.3601	449789.0
91.142998	447196.90625
111.081596	724148.1875
113.606598	489493.8125
121.501297	466321.09375
128.474899	524433.6875
145.858505	474765.8125
165.128296	26598620.0
183.139008	131783000.0
183.158798	5498831.0
183.167007	4220120.0
209.117905	1262700.0
227.128906	23038750.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119656
PEPMASS=227.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Traumatic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCC/C=C/C(=O)O
INCHI=InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119656
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119656
SCANS=2974
56.112499	454187.6875
107.114899	457056.5
111.082001	612337.375
111.611801	440993.90625
165.128403	26263980.0
181.122192	539234.6875
183.139008	121258400.0
183.158798	5053763.0
183.167206	4247899.0
209.117706	1481298.0
227.128998	23014180.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119658
PEPMASS=227.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Traumatic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCC/C=C/C(=O)O
INCHI=InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119658
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119658
SCANS=2975
50.352402	421887.5
94.789497	464352.6875
100.757103	518496.8125
133.718002	411424.09375
165.128403	18706570.0
176.752502	534367.8125
183.139008	94101536.0
183.158707	4155167.0
183.167099	3016235.0
200.296295	433024.3125
202.101303	283.350006
209.119598	1072293.0
227.128906	17902320.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119661
PEPMASS=227.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Traumatic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCC/C=C/C(=O)O
INCHI=InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119661
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119661
SCANS=2976
58.644402	270323.59375
82.462799	284323.40625
83.0439	316769.5
95.585701	304046.59375
111.081902	310839.1875
165.128296	184222592.0
165.145798	9352026.0
165.152802	5460430.0
183.139008	170520800.0
183.158905	8091204.0
183.167206	5177331.0
191.861206	316632.8125
202.101807	382.980011
209.1185	2128213.0
227.128906	1975903.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119663
PEPMASS=227.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Traumatic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCC/C=C/C(=O)O
INCHI=InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119663
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119663
SCANS=2977
60.532902	458744.59375
89.611198	411202.40625
91.056297	394930.09375
93.846497	395581.1875
98.750298	422243.5
111.081497	481160.8125
114.593102	419690.09375
133.998703	396899.0
151.002502	379824.5
165.128296	198863296.0
165.145798	10118170.0
165.152893	6179519.0
183.139008	182926704.0
183.158905	8603338.0
183.167206	5806726.0
186.966293	408876.40625
205.161194	457882.1875
209.118393	2360448.0
227.128799	2548046.0
229.518707	492083.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119666
PEPMASS=227.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Traumatic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCC/C=C/C(=O)O
INCHI=InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119666
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119666
SCANS=2978
63.4245	442533.3125
70.200996	413631.90625
73.078201	477607.59375
76.535301	473356.8125
80.784897	437378.09375
80.951599	499751.90625
111.081497	468605.09375
126.3946	476313.0
159.352905	422642.3125
165.128403	195984608.0
165.145798	9622175.0
165.153	6233229.0
173.4953	761798.125
183.139008	184592400.0
183.158905	8242434.0
183.167099	6106252.0
202.101807	335.209991
209.118195	2184548.0
227.128998	1809162.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119668
PEPMASS=227.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Traumatic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCC/C=C/C(=O)O
INCHI=InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119668
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119668
SCANS=2979
65.379799	375840.3125
97.569298	438425.90625
165.128296	157207904.0
165.145798	7951734.0
165.152695	4663423.0
173.497894	1026430.0
183.139008	143156192.0
183.158905	6781925.0
183.167099	4417853.0
202.101898	340.220001
209.118607	2053071.0
227.128799	2074152.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119671
PEPMASS=227.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Traumatic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCC/C=C/C(=O)O
INCHI=InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119671
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119671
SCANS=2980
58.078602	276122.0
63.9673	325447.0
107.026703	383569.59375
120.080299	313335.0
165.128296	82332144.0
165.145798	4344504.0
165.152893	2593280.0
183.139008	74116912.0
183.158997	3657129.0
183.167297	2284385.0
202.102005	460.779999
209.118301	925493.8125
227.129105	1203535.0
229.253601	333913.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119673
PEPMASS=227.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Traumatic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCC/C=C/C(=O)O
INCHI=InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119673
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119673
SCANS=2981
57.034401	389776.3125
63.250301	221373.09375
67.932503	244615.0
69.034599	330236.0
84.194	240929.5
111.081497	1277731.0
131.8479	258392.40625
134.990402	253014.5
165.128494	18409570.0
183.138901	106236896.0
184.141998	938502.0
201.289902	473186.09375
202.871796	506239.6875
209.118301	1168509.0
227.128906	13771570.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119675
PEPMASS=227.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Traumatic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCC/C=C/C(=O)O
INCHI=InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119675
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119675
SCANS=2982
111.081802	200247.296875
164.546295	165173.90625
165.128403	106594000.0
165.714493	252100.203125
166.132095	579709.125
173.483902	129976.601562
182.458405	152346.0
183.138901	105404704.0
183.823303	295511.3125
184.142197	540260.125
201.070908	252927.703125
201.289993	418019.5
202.871796	390945.8125
209.118301	2541079.0
227.128906	1531318.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119678
PEPMASS=227.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Traumatic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCC/C=C/C(=O)O
INCHI=InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119678
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119678
SCANS=2983
62.189999	225743.59375
78.572601	254223.796875
80.514603	244270.203125
104.8592	263186.40625
132.1987	233150.5
165.128601	164436496.0
166.132004	787776.625
183.139008	153733696.0
184.142197	767478.0
201.290802	842359.625
202.871094	766347.5
209.118393	3950984.0
227.128601	2729438.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119680
PEPMASS=227.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Traumatic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCC/C=C/C(=O)O
INCHI=InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119680
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119680
SCANS=2984
59.620399	319274.1875
68.5466	298763.3125
71.862701	283010.0
75.640297	278415.40625
87.439102	294294.09375
91.492104	315929.8125
97.199898	404319.40625
147.707504	321979.3125
165.128601	152563600.0
166.130005	689204.3125
173.486206	497766.6875
183.139008	143232000.0
184.142899	812697.0
201.071198	607716.125
208.440002	334237.59375
209.118195	4022316.0
227.128693	2693504.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119682
PEPMASS=227.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Traumatic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCC/C=C/C(=O)O
INCHI=InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119682
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119682
SCANS=2985
76.2537	244868.0
82.301903	254714.203125
165.128403	90562952.0
166.131195	651557.125
183.138901	85960816.0
184.143295	385562.90625
184.714798	340464.8125
201.071198	633401.3125
201.288406	970219.625
202.873703	816305.125
209.118195	2640210.0
227.128204	1556666.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119685
PEPMASS=227.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Traumatic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCCC(=O)O)CCC/C=C/C(=O)O
INCHI=InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/b9-7+
INCHIAUX=MAZWDMBCPDUFDJ-VQHVLOKHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119685
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119685
SCANS=2986
83.653	157577.703125
101.639801	185044.40625
101.832802	206543.59375
104.309097	151582.40625
129.070297	182761.703125
165.128403	37564592.0
183.138901	32744440.0
184.143204	264926.1875
201.071396	507360.5
201.290894	801694.3125
202.871094	784821.3125
209.118301	867811.875
227.128296	592253.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119688
PEPMASS=253.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Daidzein - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(ccc3c2=O)O)O
INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119688
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119688
SCANS=2987
59.505501	191277.09375
66.057503	162519.5
89.039803	449407.1875
91.0187	6519283.0
91.025902	741897.875
95.050797	256411.5
98.128403	186179.5
116.027397	206160.09375
117.0345	815472.875
117.795502	201443.5
118.860703	197162.203125
132.021606	5063031.0
133.029297	6463027.0
135.008606	3151242.0
139.021301	195524.59375
143.0504	309795.8125
153.019104	1270204.0
153.071198	292160.5
155.050903	262362.8125
160.017105	354477.6875
167.0504	460783.59375
168.058807	332462.8125
169.065506	1675260.0
180.057907	2486996.0
181.065796	486215.59375
182.037399	650795.625
183.044998	606180.625
195.045105	2097157.0
196.052795	2905692.0
197.060806	2463937.0
198.030396	195521.59375
207.0448	290688.40625
208.052902	6035976.0
209.060699	3862694.0
210.034103	340108.6875
211.0401	546660.1875
223.039993	4771687.0
224.047806	5580860.0
225.055695	2623816.0
251.0383	290696.3125
252.042603	1138513.0
253.050598	105179200.0
253.097595	2771104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119690
PEPMASS=253.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Daidzein - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(ccc3c2=O)O)O
INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119690
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119690
SCANS=2988
51.414902	240629.0
57.3778	288630.1875
60.4734	328337.3125
83.378197	275865.8125
89.039902	425293.6875
90.069199	267314.59375
91.0187	7209913.0
91.025597	865570.8125
92.623199	304208.90625
92.801201	296680.1875
104.026802	345761.40625
117.034401	809158.875
120.551201	315020.8125
132.021606	5077126.0
133.029404	7071286.0
135.008606	3305446.0
153.019104	1674746.0
155.050797	561949.375
160.016205	727344.8125
167.050095	430013.6875
168.059006	314129.59375
169.065903	1706447.0
173.495895	1027530.0
174.626099	280633.1875
180.057999	2563229.0
181.066696	688699.5
182.0383	620388.875
183.044601	485491.0
195.045395	1983449.0
196.052704	2406724.0
197.060699	2344355.0
207.0457	399861.6875
208.052994	6379197.0
209.060806	4725247.0
210.033096	462128.0
211.039902	488993.40625
223.040207	4535995.0
224.048004	6118490.0
225.055603	2798573.0
251.037903	297262.59375
252.042603	1094440.0
253.050705	98087264.0
253.097794	2460919.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119693
PEPMASS=253.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Daidzein - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(ccc3c2=O)O)O
INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119693
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119693
SCANS=2989
67.990601	273527.3125
89.039803	401426.3125
91.0187	6807260.0
91.025597	571092.875
108.772301	245166.59375
117.034599	959527.375
132.021606	4602333.0
133.029404	6490343.0
133.041794	394663.6875
135.008606	2150671.0
143.050003	364726.0
153.019104	1355919.0
160.016602	470995.3125
167.051193	502126.3125
169.065796	1308566.0
180.057999	2424301.0
181.066193	746119.5
182.037704	577906.125
183.044998	698431.875
195.045105	1747059.0
196.052902	2111401.0
197.060699	2338369.0
197.335999	321922.09375
207.045807	383445.8125
208.052994	6274428.0
209.061005	3302729.0
210.031601	540312.8125
211.040298	464664.6875
223.0401	4294305.0
224.048203	5080267.0
225.055801	2244151.0
251.034897	305024.6875
252.0439	581354.375
253.050705	80264912.0
253.083496	2461645.0
253.097198	2031674.0
254.055496	483804.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119695
PEPMASS=253.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Daidzein - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(ccc3c2=O)O)O
INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119695
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119695
SCANS=2990
50.359001	290460.3125
53.1446	339010.59375
65.003304	388547.59375
66.681	331805.3125
74.190498	279876.09375
89.039597	779860.375
91.0187	7230401.0
91.025597	650355.125
93.017799	348224.59375
104.026703	439699.0
113.639801	375622.5
117.034599	860701.125
132.0215	5173494.0
133.029404	7727377.0
133.041504	568248.625
135.008698	3420775.0
144.654007	329848.59375
153.019196	1372024.0
155.050598	350685.0
166.619705	320471.6875
169.065704	1821374.0
172.532196	349949.09375
173.496994	1563027.0
180.057999	2920656.0
181.065704	889098.875
182.037903	689196.8125
183.045303	648677.3125
195.045395	1934449.0
196.052795	2225964.0
197.061005	2335976.0
208.053207	5478207.0
209.060699	4210249.0
210.035294	451004.3125
211.040604	474747.40625
215.667892	310514.3125
223.0401	4873601.0
224.048096	5293917.0
225.055695	2812005.0
251.845306	323074.90625
252.042297	1114015.0
253.050705	90427488.0
253.097595	2314342.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119698
PEPMASS=253.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Daidzein - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(ccc3c2=O)O)O
INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119698
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119698
SCANS=2991
65.002998	311596.6875
71.089897	282644.1875
89.039803	565291.0
91.0187	5047330.0
91.025703	633354.875
110.915298	269384.8125
117.034698	959223.8125
132.021606	4304269.0
133.029404	4708698.0
135.008606	2401811.0
153.018906	835007.875
167.172897	324024.5
169.065903	1512773.0
179.678604	383645.6875
180.058105	2282640.0
181.065903	633407.3125
182.037399	394517.3125
183.045593	539992.0
186.394608	307529.8125
195.044907	1976482.0
196.052902	1993187.0
197.060898	1960503.0
208.052795	5309704.0
209.060699	2649014.0
223.039993	3620076.0
224.048294	3774185.0
225.055405	1424817.0
252.044601	766192.125
253.050705	65255460.0
253.083298	2183683.0
253.097198	1637315.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119700
PEPMASS=253.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Daidzein - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(ccc3c2=O)O)O
INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119700
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119700
SCANS=2992
53.1152	216115.90625
65.003197	886506.3125
70.539101	247859.296875
89.039703	1532607.0
91.018799	18330970.0
93.034698	669257.375
95.050201	817421.125
104.026802	741621.1875
109.030602	227934.0
116.026802	780144.0
117.034599	2827579.0
127.055702	221794.90625
132.010498	519089.0
132.021698	12523680.0
133.029602	16491820.0
135.008804	8381066.0
141.034698	352942.6875
143.050903	413330.1875
152.0634	373644.3125
153.019302	1719483.0
153.071304	398758.90625
154.042603	226534.796875
155.0504	813608.875
159.044601	440249.59375
160.016693	818067.8125
167.050201	1127479.0
168.0578	988547.1875
169.065903	3942389.0
173.503998	367251.0
179.049393	409930.6875
180.040894	451584.09375
180.057999	6488349.0
181.065704	1865526.0
182.037201	1629135.0
183.044998	1566031.0
184.052307	315904.90625
185.060303	378502.3125
195.026398	415873.8125
195.044998	5547916.0
196.052994	6126066.0
197.060898	5744381.0
201.070602	338341.3125
201.291504	630815.3125
202.870499	545576.125
207.044998	680520.3125
208.052902	16149110.0
209.060806	10061850.0
210.032898	966230.625
211.039993	1008889.0
223.039993	13622040.0
224.047699	15022030.0
224.073502	542376.1875
225.055496	7261454.0
226.026398	343049.1875
251.034607	1080471.0
251.949203	742522.8125
252.042801	3031047.0
253.0504	289148416.0
254.053894	4843925.0
254.162994	473992.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119702
PEPMASS=253.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Daidzein - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(ccc3c2=O)O)O
INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119702
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119702
SCANS=2993
51.257198	599890.1875
64.924202	602155.5
69.490997	468674.90625
71.201698	503776.40625
71.3787	522759.09375
77.484703	542671.5
78.560097	541995.5
78.6745	527667.5
89.039398	1142764.0
91.018799	9039077.0
117.034897	920531.125
132.021896	5856735.0
133.029602	8481101.0
135.008804	4452693.0
153.019608	1221593.0
160.016296	686430.125
167.050903	1030761.0
169.065308	1655889.0
180.057999	3838234.0
181.066498	1033506.0
182.038803	681499.0
183.044907	687874.3125
195.045197	2418098.0
196.052795	3683973.0
197.060394	2887752.0
201.289795	1342134.0
202.874496	1421976.0
208.052994	8230359.0
209.060806	5817361.0
211.0401	649665.3125
223.039902	6864753.0
224.047699	8329433.0
225.055298	4041023.0
251.033905	757402.375
252.043793	1698777.0
253.050507	175943200.0
254.054092	3684951.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119704
PEPMASS=253.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Daidzein - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(ccc3c2=O)O)O
INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119704
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119704
SCANS=2994
55.119202	293291.3125
55.666599	294267.3125
65.003098	413806.09375
72.341301	245593.0
89.039597	706545.3125
91.018799	7669703.0
101.646202	241616.0
104.026802	317335.40625
117.0345	1177542.0
132.021698	4639432.0
133.029495	5878432.0
135.008896	3746905.0
143.050201	301271.09375
153.018997	897775.875
167.050507	402077.5
168.057907	451841.5
169.065994	1575295.0
173.485992	613982.3125
180.057999	2571523.0
181.065506	622203.8125
182.037704	628455.5
183.045807	808972.6875
188.127502	320114.0
195.045105	2403800.0
196.052795	2388747.0
197.060806	2769545.0
201.2883	892537.125
202.874496	938549.875
208.052994	6785131.0
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211.040497	570811.625
223.039902	5564713.0
224.047699	6680729.0
225.055405	3108905.0
251.033997	486597.40625
252.042297	1340458.0
253.050507	139576096.0
254.054092	2786679.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119706
PEPMASS=253.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Daidzein - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(ccc3c2=O)O)O
INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119706
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119706
SCANS=2995
54.394001	184299.90625
65.003197	198985.796875
68.154297	166862.796875
85.270203	146496.40625
89.039497	546250.8125
89.871902	177374.203125
91.018799	5938695.0
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95.050301	287888.8125
104.026802	385513.3125
117.034698	877696.3125
127.055298	214218.0
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133.029602	5189234.0
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143.050003	182449.5
153.019302	905092.875
155.048996	206293.203125
160.016693	318991.40625
167.050705	374385.59375
168.057999	458046.6875
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173.484406	312176.90625
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182.037292	567027.6875
183.044998	576443.1875
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210.032501	206319.09375
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223.039902	4303903.0
224.047699	5530202.0
225.055405	2196712.0
251.034607	185618.40625
252.042297	1030289.0
253.050507	111434896.0
254.053696	2210655.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119708
PEPMASS=253.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Daidzein - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1c2coc3cc(ccc3c2=O)O)O
INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119708
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119708
SCANS=2996
73.102798	155622.296875
89.039597	590615.125
91.018799	6116806.0
95.049896	359017.59375
104.026703	214958.203125
116.026901	190643.59375
117.034401	752808.6875
131.592499	171566.296875
132.021805	4046816.0
133.029602	4487031.0
135.008896	2774489.0
153.019394	467245.40625
160.016403	331146.5
167.0504	386144.09375
168.058502	198478.5
169.065704	893016.125
173.485107	293700.90625
180.057999	1699135.0
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182.038193	343655.40625
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195.045197	1622360.0
196.052902	1809063.0
197.060806	1665144.0
201.070908	286833.5
201.286606	385827.09375
202.876602	476018.0
208.052994	4519656.0
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210.030807	203674.0
223.0401	4209084.0
224.047897	5078571.0
225.055298	1913226.0
251.938507	217312.90625
252.042892	1045348.0
253.050507	93919768.0
254.053894	2236085.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119711
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IN00295 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119711
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119711
SCANS=2997
57.859901	232051.703125
70.961502	299925.59375
84.410599	210861.203125
91.0187	4675235.0
91.025597	513937.6875
104.026497	1972902.0
132.0215	13287420.0
132.033905	841652.5
135.008606	4576940.0
146.0383	208277.0
147.068893	212947.09375
153.019196	2149846.0
153.4496	216538.703125
165.602005	262121.703125
167.050095	1431414.0
168.058594	287243.90625
180.058105	1148807.0
195.045105	13981890.0
195.066498	680433.6875
196.052704	1274557.0
208.052902	3297787.0
223.039993	22958450.0
223.078293	669214.3125
224.047806	4676238.0
251.035095	10133720.0
252.042801	48604632.0
252.089706	1297852.0
267.066498	53456080.0
268.072113	304127.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119713
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IN00295 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119713
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119713
SCANS=2998
66.222702	243717.90625
72.750397	257331.40625
76.6828	226285.796875
91.018799	3932977.0
101.101303	236527.09375
104.026497	1330767.0
132.0215	10988710.0
132.033905	707576.375
135.008698	4113554.0
153.019104	1978650.0
158.698502	243968.90625
167.0504	1217840.0
177.526199	245801.203125
180.0578	877148.125
195.045105	12630290.0
195.066299	492217.5
196.052002	815781.5
208.053101	3666110.0
223.0401	19281940.0
223.078705	706254.625
224.047897	4222251.0
241.601501	249470.203125
251.035202	9169034.0
251.066101	382802.59375
252.042801	48203300.0
252.0896	1249726.0
267.066498	49516352.0
267.116486	1241812.0
271.514313	258418.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119716
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IN00295 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119716
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119716
SCANS=2999
56.689499	238107.59375
57.504799	269800.6875
59.691502	295461.0
71.230698	242822.09375
77.1968	294618.3125
91.0187	3450023.0
91.025497	387280.1875
104.026604	1497966.0
132.0215	10046370.0
135.008698	3398869.0
138.658295	262640.40625
153.019196	1884189.0
167.050095	1315303.0
168.058395	458537.0
173.516693	869127.6875
180.057693	763163.3125
195.045105	11763470.0
196.053207	1382764.0
208.052994	3392597.0
223.0401	20042160.0
224.047699	3818404.0
251.035095	8625321.0
252.042801	50075040.0
252.0896	1292751.0
267.066498	41826720.0
267.100311	1360077.0
267.116089	1070662.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119718
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IN00295 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119718
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119718
SCANS=3000
57.857399	243374.796875
91.0187	3246005.0
91.025703	345057.40625
104.026497	1630791.0
122.313103	243638.203125
132.0215	9776670.0
135.008606	3428019.0
135.812607	258409.90625
153.019196	1943907.0
167.050201	1375449.0
168.058594	377275.1875
180.058197	738236.125
195.045105	11025990.0
195.066299	519495.40625
196.052399	935738.625
208.052902	2455126.0
223.0401	18237250.0
224.047699	3534389.0
251.035004	8721816.0
252.042801	40993280.0
252.089706	1146479.0
257.140991	259450.90625
267.066406	37193880.0
267.100189	1213258.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119721
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IN00295 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119721
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119721
SCANS=3001
66.184998	211058.5
73.847397	206982.09375
77.243202	233093.09375
78.058403	241857.296875
91.0187	3175347.0
91.025597	257933.5
93.486603	233496.203125
101.228203	187834.796875
104.026703	1156483.0
125.363998	243587.0
132.021606	8377215.0
132.033997	556148.375
135.008698	3289890.0
147.134598	227158.09375
150.586899	248825.703125
153.019196	1528899.0
167.049896	1303716.0
168.057999	391555.09375
180.058701	498698.40625
195.045197	10640220.0
195.066406	362355.1875
196.053802	536136.625
208.053207	2426970.0
223.0401	15164120.0
224.048004	3345181.0
251.035202	7475112.0
252.042801	36929460.0
252.0896	922559.375
267.066498	36087472.0
267.116211	973631.5
272.915314	311407.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119723
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IN00295 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119723
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119723
SCANS=3002
91.021103	141813.59375
119.935204	157740.796875
135.525696	134185.703125
174.124405	144630.40625
188.285995	147763.796875
202.101593	394.140015
252.042801	114889000.0
252.075699	3527130.0
252.089798	2992239.0
267.066498	37702440.0
267.100708	1329634.0
267.115692	964233.375
268.069489	280797.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119725
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IN00295 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119725
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119725
SCANS=3003
123.6035	249187.5
229.254898	225232.296875
251.0345	285791.3125
252.042892	167201104.0
252.089996	4408567.0
267.066589	53682592.0
267.100586	1746120.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119727
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IN00295 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119727
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119727
SCANS=3004
68.894402	180217.59375
116.137199	191261.203125
146.881699	223170.0
202.102295	511.26001
242.669296	200146.40625
251.036896	256706.0
252.042801	150142096.0
252.075699	4663171.0
252.089798	3957773.0
267.066498	48664608.0
267.1008	1670892.0
267.115814	1263604.0
268.076294	269334.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119729
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IN00295 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119729
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119729
SCANS=3005
93.555801	198854.0
95.591003	188644.90625
113.365501	218297.59375
113.422699	260909.90625
202.101807	489.75
244.612198	238364.90625
249.223297	209074.09375
252.042801	99402224.0
252.089905	2621645.0
267.066589	27669090.0
267.100006	926335.6875
267.115509	616597.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119732
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IN00295 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119732
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119732
SCANS=3006
73.562698	156506.0
83.187798	141171.296875
110.364403	161974.90625
143.706497	155558.203125
173.497803	434053.8125
186.547104	163418.90625
202.102493	428.720001
252.042801	68528688.0
252.089905	1869516.0
267.066589	16713120.0
267.100403	494753.3125
267.115814	431309.3125
277.832001	181820.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119734
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IN00295 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119734
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119734
SCANS=3007
51.802601	147323.5
57.940201	130489.0
59.723	134942.0
71.560303	146531.703125
83.392899	156420.796875
83.864403	126988.0
91.018898	6953913.0
97.811699	141308.796875
102.392899	167659.90625
104.026802	3141536.0
116.026398	183683.90625
117.034599	210928.59375
120.900803	154711.203125
120.929604	154177.59375
122.280403	147371.796875
132.021805	17610640.0
133.025406	330371.5
135.008896	7820737.0
153.019302	2192685.0
167.0504	1995928.0
168.058105	752821.625
176.536301	157526.703125
180.057999	1336145.0
195.045197	21701820.0
196.052307	1634048.0
201.072403	201320.203125
201.127808	139333.59375
201.285995	288986.5
202.875397	286423.0
207.044693	269168.90625
208.053101	5801941.0
223.039902	38119060.0
224.047302	7758685.0
224.072906	355560.6875
251.034897	18964070.0
252.042603	96199504.0
253.046097	2657879.0
267.066193	102636896.0
268.069611	2571187.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119736
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IN00295 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119736
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119736
SCANS=3008
64.378304	335513.40625
68.758797	339263.1875
69.929001	308370.3125
91.018997	5034573.0
104.026802	2071449.0
127.171204	344295.09375
132.021805	11389280.0
135.009003	4695124.0
153.019302	1452305.0
167.050293	1314698.0
180.058304	1315600.0
180.333405	390469.3125
195.045197	13754920.0
196.051498	1103694.0
201.071793	648150.3125
201.286301	1181459.0
202.875504	1250631.0
208.052994	3401863.0
223.039902	25389220.0
224.047302	5270391.0
251.034698	13643040.0
252.042496	72501752.0
253.045395	1340104.0
267.066193	82693136.0
268.069397	2737450.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119738
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=IN00295 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119738
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119738
SCANS=3009
57.745602	15526.450195
58.1022	18350.740234
60.452099	15494.769531
91.018799	241546.09375
104.026703	131241.09375
132.021698	592914.875
135.008896	317325.0
151.054901	17276.429688
153.019302	57605.25
167.050293	78194.25
180.057495	47386.941406
195.045303	774180.875
196.052399	84885.4375
201.071198	33118.550781
201.292496	37293.480469
202.8685	48526.121094
207.8508	22484.220703
208.053101	267628.1875
223.039993	1390009.0
224.047394	346040.09375
251.034897	845976.875
251.060104	13937.55957
252.042603	4106173.0
253.046097	98426.820312
267.066406	4271890.0
268.070404	113734.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119740
PEPMASS=271.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Naringenin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119740
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119740
SCANS=3010
58.622101	345407.3125
63.0238	10848600.0
63.027901	1789598.0
63.459499	333210.3125
65.002998	18749280.0
65.007401	3050469.0
68.998703	453704.6875
71.677399	354001.5
76.206398	358463.5
83.013603	10284910.0
83.019897	1224721.0
93.034302	10341110.0
93.041901	1211687.0
99.539703	365909.0
107.013603	21366800.0
107.022797	1787881.0
108.022202	453447.0
117.034302	1070754.0
119.050003	77822912.0
119.060799	6029228.0
119.065201	2512059.0
121.029198	1027212.0
125.0243	1151204.0
128.513504	336242.3125
131.782501	316776.0
134.884598	339599.0
136.017593	402639.8125
137.024994	569292.625
143.050095	1287681.0
145.029495	2081258.0
145.601898	335934.8125
149.800995	371073.3125
151.003601	54726552.0
151.0186	2931686.0
151.024994	1974882.0
161.060501	1498558.0
164.012497	552020.8125
165.019302	3004720.0
169.014404	2493429.0
173.497498	2215468.0
177.019302	7606757.0
180.761398	398728.09375
184.488693	389917.0
185.060806	1051764.0
187.039703	2337101.0
227.070999	514457.5
271.061493	51694008.0
271.113312	1290197.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119742
PEPMASS=271.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Naringenin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119742
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119742
SCANS=3011
52.370499	360273.5
54.867599	336588.59375
63.0238	11827200.0
63.027901	1908285.0
65.002998	18392860.0
65.007401	2906634.0
67.520401	340767.8125
68.998299	475152.40625
83.013603	10005480.0
83.019897	1260264.0
93.034401	10409180.0
93.041496	870742.8125
107.013603	19989380.0
107.022797	1489440.0
107.136002	353205.8125
108.0215	645360.5
117.034798	701174.0
119.050003	81486960.0
119.060699	6014261.0
119.065102	2613407.0
121.029404	535189.1875
125.024902	813233.8125
133.030396	479631.6875
136.016205	403126.3125
137.024597	502040.0
137.837906	320834.09375
143.050095	1395119.0
145.029602	1824337.0
151.003494	54496400.0
151.018707	2882922.0
151.024796	1740386.0
161.060898	1311000.0
165.019196	2592429.0
169.014099	2669263.0
173.520203	1688773.0
177.019302	7302943.0
185.060394	1428999.0
187.039902	2164845.0
227.072296	382621.59375
253.049393	405818.40625
271.061493	51405248.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119744
PEPMASS=271.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Naringenin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119744
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119744
SCANS=3012
50.005001	396982.3125
50.159599	393852.90625
56.085999	342814.5
56.678398	379518.0
63.0238	10430350.0
63.027901	1859907.0
63.810001	324669.3125
65.002998	17653110.0
65.007401	2854130.0
66.5867	389111.6875
68.998299	440431.0
72.182602	370045.40625
81.034798	425936.5
83.013603	10475900.0
83.0196	1129054.0
92.100502	353559.40625
93.034401	9908946.0
93.041496	802355.5
107.013603	18169950.0
108.021797	597984.875
117.034798	974956.8125
119.050003	73399744.0
119.060799	5617678.0
119.065201	2499247.0
121.030197	405270.90625
125.024803	769665.3125
137.025101	507860.5
143.050705	1062426.0
145.029495	1799975.0
148.739594	371544.6875
151.003601	50208632.0
151.0186	2749098.0
151.024902	1762868.0
161.060898	1654657.0
165.019104	2657183.0
169.014099	2227628.0
173.482803	454155.3125
173.494904	915430.0
177.019196	7023827.0
185.062393	829904.3125
187.040207	1758298.0
227.072205	770564.875
229.051697	533911.125
271.061493	47549872.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119746
PEPMASS=271.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Naringenin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119746
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119746
SCANS=3013
51.6702	366244.90625
63.0238	9240522.0
63.027901	1549981.0
65.002998	13487050.0
65.007401	2231002.0
65.345901	383533.90625
68.998299	432958.6875
83.013603	9137888.0
83.019997	1152062.0
93.034401	7606929.0
93.041603	830150.625
93.938202	285271.40625
97.758003	310270.6875
107.013603	16953480.0
107.022797	1371063.0
108.022003	696746.1875
117.034897	720838.3125
119.050003	63968128.0
119.060799	5006670.0
119.065102	2071414.0
119.389801	317941.90625
121.029701	780801.625
125.0243	990211.1875
137.025208	343686.0
143.0504	883260.375
145.029404	1136373.0
151.003494	44648232.0
151.0186	2427384.0
151.024902	1563336.0
161.060303	1077171.0
162.704605	310840.5
165.019196	2160840.0
169.014008	2461703.0
173.495697	1165996.0
177.019196	6846195.0
177.828094	409646.1875
185.060898	977252.875
187.039993	1924630.0
227.0728	478827.0
271.061493	46904872.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119748
PEPMASS=271.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Naringenin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119748
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119748
SCANS=3014
63.0238	8304682.0
63.027901	1307685.0
65.002998	13801810.0
65.007401	2290061.0
76.871902	353052.09375
83.013603	7677954.0
83.019699	778125.375
86.227097	332463.40625
93.034302	7264775.0
93.041603	626800.125
99.524803	387812.09375
102.447998	410561.5
107.013603	14222180.0
107.022797	1216556.0
117.034698	803272.8125
119.050003	57553400.0
119.060699	3958061.0
119.065102	2022571.0
121.029602	661619.875
125.024597	431887.59375
140.391602	360939.8125
143.050705	933716.0
145.029099	1160378.0
151.003494	41992280.0
151.0186	2160368.0
151.024994	1646815.0
160.123306	463991.09375
161.061493	801636.5
165.019196	2161277.0
169.014404	1586168.0
173.495193	1073220.0
175.354294	372601.09375
177.019104	5814300.0
185.061295	858566.5
187.039795	2272174.0
202.1017	266.459991
216.513306	381578.90625
271.061493	41934472.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119750
PEPMASS=271.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Naringenin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119750
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119750
SCANS=3015
83.013702	830401.3125
93.034401	6379418.0
93.041801	719701.875
94.182899	229390.703125
107.013603	12728890.0
107.022797	1140863.0
119.050003	8579883.0
125.0243	5615869.0
125.035202	463750.59375
145.030197	601307.625
151.003494	205655904.0
151.0186	12170080.0
151.024902	7152359.0
165.019302	10664710.0
169.014099	4320647.0
169.031693	456918.0
175.830505	282230.90625
177.019302	43834020.0
177.038406	2296725.0
177.046204	1309972.0
183.030899	301307.59375
185.061905	281706.5
202.102203	491.269989
227.071793	3247893.0
229.051407	458742.90625
253.050903	762464.5
271.061493	4887911.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119752
PEPMASS=271.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Naringenin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119752
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119752
SCANS=3016
83.014397	641795.6875
93.034401	6205044.0
93.041901	984852.875
95.6595	427140.5
107.013702	12680830.0
119.050102	8454521.0
125.0243	6013750.0
125.086502	360821.3125
131.593597	378492.8125
139.057999	357047.3125
145.029602	1034192.0
146.230301	413831.8125
146.242996	424598.3125
151.003601	222800800.0
151.018707	13596990.0
151.024902	7601557.0
165.019302	11156780.0
169.014297	4726100.0
173.496201	2057226.0
177.019302	48268520.0
177.038406	2408751.0
177.046005	1484203.0
202.102295	607.080017
227.071503	3384231.0
253.0504	505442.09375
271.06131	3670082.0
276.011902	411956.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119754
PEPMASS=271.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Naringenin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119754
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119754
SCANS=3017
80.563103	456157.09375
83.014099	877949.875
83.623901	469726.90625
90.0718	429445.8125
93.034302	5765410.0
93.041496	603072.5
97.877296	419442.6875
107.013702	12180230.0
119.050003	7682550.0
125.0243	5168775.0
145.029495	982473.8125
146.234604	534462.0
151.003494	208268496.0
151.0186	12049210.0
151.024796	7074231.0
165.019302	10534640.0
169.014206	4021526.0
173.518005	3061551.0
177.019302	40712800.0
177.046906	1260281.0
202.102005	527.900024
227.071304	3367245.0
253.0504	920835.3125
271.061401	3404254.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119756
PEPMASS=271.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Naringenin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119756
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119756
SCANS=3018
93.034401	4533356.0
107.013702	7973880.0
119.050102	6396426.0
125.0243	4154554.0
145.030396	931250.375
146.239594	393292.59375
146.266205	393784.90625
151.003601	145312608.0
151.018707	8358267.0
151.024902	4910999.0
165.019394	6936890.0
169.014099	2511170.0
173.521194	1184492.0
177.019302	28298680.0
202.102295	542.72998
227.071106	2044771.0
244.543304	460495.8125
253.049393	631592.125
271.061493	1899137.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119758
PEPMASS=271.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Naringenin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119758
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119758
SCANS=3019
79.780998	244145.09375
83.013901	340493.3125
93.034401	2814729.0
93.041496	364121.3125
107.013702	4916623.0
119.050102	4034417.0
125.0242	1866048.0
145.029495	436733.0
151.003601	92329504.0
151.0186	5726072.0
151.024994	3143290.0
165.019196	4144483.0
169.014206	1627736.0
177.019196	18788420.0
194.5625	239847.0
202.102097	464.829987
227.071594	1653078.0
253.053406	383735.1875
271.060913	812762.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119760
PEPMASS=271.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Naringenin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119760
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119760
SCANS=3020
52.218201	214308.59375
61.4813	270791.40625
63.023899	22409280.0
65.003197	33588200.0
68.9981	872501.3125
70.544998	252250.40625
80.026802	347684.40625
81.033997	294665.8125
83.013702	21330650.0
93.0345	20466740.0
95.013702	572205.875
107.013901	42921208.0
108.021599	910062.875
108.992996	1015941.0
109.0299	527627.875
115.054199	285260.0
117.0345	1597190.0
119.050201	141716304.0
120.053497	1146632.0
121.029404	1389749.0
125.0243	1914097.0
133.029999	717345.5
136.016006	593822.875
137.024597	639921.625
143.050293	1969351.0
145.029297	2957838.0
149.024902	405481.90625
151.003693	100926496.0
151.516006	263498.1875
152.007401	837099.0
157.065796	452598.8125
161.060898	2499484.0
164.0121	314013.5
165.019394	4748249.0
169.014496	2474766.0
173.504395	239450.5
177.019196	14854920.0
185.060699	1680115.0
187.039902	4466650.0
188.048492	355157.8125
201.054794	476869.40625
201.290298	655756.8125
202.871796	657884.375
209.061401	328754.6875
227.070999	1686349.0
229.050201	944924.8125
252.763901	274028.59375
253.050797	509602.5
271.061188	131896704.0
272.064514	1520348.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119763
PEPMASS=271.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Naringenin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119763
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119763
SCANS=3021
62.290001	600756.125
63.023899	18131360.0
65.003197	27273220.0
72.235901	841778.625
77.649399	603743.1875
83.013702	15993740.0
93.0345	16633510.0
107.013901	31092900.0
108.992599	973789.625
117.0345	1373673.0
118.694702	619265.625
119.050201	117535104.0
120.054001	1464035.0
121.029503	1081096.0
125.024498	2324345.0
136.016098	546840.3125
137.024994	628812.8125
143.0504	1889926.0
145.029404	2334224.0
149.057404	676808.8125
151.003693	76837856.0
156.059204	604185.875
161.061005	2406526.0
165.019394	3813111.0
169.014206	2303936.0
177.019196	11673800.0
185.060898	1314119.0
187.0401	3701696.0
201.071503	1054751.0
201.289398	2736791.0
202.872299	2657914.0
209.298706	677105.125
227.070007	1310147.0
271.06131	111753504.0
272.061096	1422275.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119766
PEPMASS=271.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Naringenin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119766
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119766
SCANS=3022
62.814602	467345.8125
63.023998	4310254.0
65.003304	6834193.0
65.774498	520065.3125
79.932098	482898.90625
80.986397	550615.125
83.013802	3117776.0
93.034599	3985753.0
94.661903	596280.3125
107.014	6877530.0
119.050201	26184970.0
120.052597	708097.0
143.050003	586090.8125
151.003799	18363760.0
165.019897	906569.5
166.197098	533517.625
177.019394	2801155.0
187.040695	830462.625
212.294693	660541.1875
271.061188	24368980.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119768
PEPMASS=271.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Naringenin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119768
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119768
SCANS=3023
50.221699	7991.620117
57.0345	10694.790039
59.013599	11078.120117
60.274502	8949.769531
63.0238	1137591.0
63.029598	31318.210938
65.003098	1798649.0
65.039497	10009.490234
66.006302	9482.370117
66.6931	9144.360352
67.018799	18426.199219
68.998001	60956.488281
80.026604	17224.189453
81.0345	21218.419922
82.038399	8908.25
83.013603	1076249.0
89.039703	9983.799805
91.0186	13052.129883
91.054802	11283.469727
93.034302	1012542.0
94.037697	9353.709961
95.013603	18856.269531
97.028702	8760.480469
107.013802	2108585.0
108.0214	47904.828125
108.992897	38381.308594
109.029503	32078.689453
117.034401	93232.007812
118.693901	16524.970703
119.050102	7095074.0
119.408096	17061.519531
120.053398	94938.171875
121.029297	66108.742188
125.0243	82264.6875
133.029694	41915.199219
136.016693	24850.269531
137.024506	46448.738281
143.050003	109738.101562
145.029297	142724.40625
149.0242	20600.480469
150.4944	10591.709961
151.003601	4811544.0
151.516693	13447.69043
152.007202	56405.28125
156.058197	15149.69043
157.065598	24128.300781
159.0439	12762.929688
161.060806	147892.09375
164.012405	13703.200195
165.019196	231914.203125
167.050797	11043.400391
169.014297	126896.796875
173.483902	11448.709961
177.019196	742287.6875
178.022903	13571.599609
185.060501	101483.0
187.039993	229556.0
188.047699	21103.810547
201.056503	23577.269531
201.291504	24547.960938
202.871796	19973.619141
203.070999	14436.230469
209.061493	13660.860352
227.070801	63031.179688
229.050293	45691.410156
253.050797	36157.921875
269.837585	12594.379883
271.06131	6349493.0
272.064789	173031.703125
272.293488	10915.30957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119770
PEPMASS=317.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Myricetin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119770
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119770
SCANS=3024
63.0238	1722885.0
63.027901	299680.40625
65.003098	2468762.0
65.007401	377865.90625
81.034401	352240.59375
83.013603	1720295.0
83.019897	184700.703125
84.604202	59121.800781
91.018799	115280.296875
96.022202	115337.601562
100.152496	74015.320312
107.013603	3785886.0
107.022797	334680.09375
108.0224	102383.898438
109.029404	5358556.0
109.038696	406835.6875
123.008698	95968.476562
124.0168	203607.5
125.0243	585866.625
137.024307	9944575.0
137.037399	585091.8125
137.042801	330486.0
138.028107	132477.90625
151.003601	12392740.0
151.018707	630200.5
151.024704	432235.3125
152.008301	248455.09375
155.034698	446818.1875
163.003601	352249.6875
164.011398	242126.90625
165.019302	801252.125
169.014206	1039155.0
173.520706	228751.0
175.0401	77382.15625
178.998505	5373962.0
179.017395	216336.59375
179.026001	186775.703125
183.030701	79328.023438
190.999298	65214.960938
191.035797	96872.710938
192.006607	396578.6875
193.013901	344831.0
199.040894	108207.203125
227.035202	171339.203125
243.029099	106651.296875
245.047897	88489.109375
271.025085	325314.3125
289.036407	68864.0625
299.024902	77287.3125
317.030487	9782381.0
318.034302	297981.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119773
PEPMASS=317.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Myricetin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119773
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119773
SCANS=3025
57.777802	71817.257812
63.0238	1430935.0
63.028	228207.203125
65.002998	2222027.0
65.007401	326112.59375
65.009598	101065.203125
81.034302	443871.3125
82.261803	73934.203125
83.013603	1471759.0
83.0196	187810.296875
91.019096	74585.609375
96.0215	85135.429688
107.013603	3808243.0
107.022697	363813.59375
108.022202	78230.953125
109.029404	5170220.0
109.038696	428825.0
112.985603	76682.828125
119.013603	91345.0
123.0084	82646.15625
124.016899	167052.90625
125.0242	529157.875
135.009598	91752.09375
137.024307	9708574.0
137.037292	590027.3125
137.042892	356260.8125
138.028595	114284.703125
151.003494	11740910.0
151.0186	611625.625
151.024902	409894.90625
152.009598	206144.09375
155.034897	251876.703125
163.003494	268617.1875
164.011703	285725.40625
165.019196	887803.3125
169.014099	987254.3125
169.381607	71546.726562
178.998505	5644955.0
179.026001	201064.40625
183.481201	66603.898438
190.998398	112751.203125
191.035294	98688.171875
192.006302	388149.1875
193.014099	336089.3125
213.160904	71939.726562
227.036301	149816.703125
245.043793	88986.679688
271.025085	329037.3125
289.036987	133420.796875
299.020294	74227.601562
310.204315	64414.28125
317.030396	9652775.0
318.033203	246334.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119775
PEPMASS=317.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Myricetin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119775
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119775
SCANS=3026
52.698101	66065.953125
60.000702	68025.71875
63.0238	1529388.0
63.027901	268687.5
65.002998	2158270.0
65.007401	345030.40625
72.416199	63571.378906
81.034203	335603.0
83.013603	1455230.0
83.019699	118862.296875
83.023102	82963.25
91.0187	85496.4375
94.464203	59568.679688
96.022003	160115.40625
107.013603	3452600.0
107.022797	267377.40625
108.022003	102678.5
109.029297	4970504.0
109.038597	399288.59375
111.377098	73969.8125
119.013702	87644.226562
124.016998	147769.09375
125.024101	521375.5
137.024307	9305454.0
137.037399	580463.125
137.042801	297622.8125
138.027893	154109.703125
149.025696	73650.289062
151.003494	11433680.0
151.0186	606795.875
151.024902	371650.59375
151.087494	73084.25
151.774506	62988.058594
152.009705	154343.296875
155.034607	367511.1875
157.892593	64247.699219
163.003403	349513.6875
164.0112	295839.90625
165.019394	669899.0
169.014099	1167797.0
169.126205	71471.90625
173.496399	385090.6875
177.018402	76165.84375
178.487198	64125.730469
178.998505	5051221.0
179.026093	212935.59375
190.998093	101356.703125
191.035995	103403.601562
192.005997	385249.59375
193.013596	310027.1875
203.203094	78429.898438
217.013199	72124.640625
227.035294	160499.90625
243.030502	86564.3125
271.025208	374857.59375
289.035004	75237.757812
315.576202	84807.53125
317.030396	8783157.0
318.032715	203921.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119777
PEPMASS=317.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Myricetin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119777
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119777
SCANS=3027
63.0238	1161441.0
63.028	211392.90625
65.002998	1898558.0
65.007401	309283.90625
75.262703	80236.203125
81.034401	226444.40625
83.013603	1324798.0
83.0196	141811.203125
91.019203	133703.90625
96.022003	127995.898438
107.013603	3183442.0
107.022903	252989.796875
109.029404	3941739.0
109.038696	284417.6875
124.016899	148650.5
125.0242	466784.3125
137.024399	7984493.0
137.037292	491160.59375
137.042892	276672.09375
151.003601	9959427.0
151.0186	523263.6875
151.024994	348100.1875
152.008408	128340.5
155.034897	340074.5
155.047394	75273.601562
163.003403	286144.59375
164.011093	223984.40625
165.018997	625310.8125
169.014206	912400.125
173.389297	62478.199219
173.494293	142198.5
178.998505	4267405.0
179.017502	208590.40625
183.030106	115527.296875
187.041199	80856.007812
190.998703	82667.226562
192.006607	296385.90625
193.014099	206127.0
271.025391	185634.09375
317.030487	7601173.0
317.09729	208795.296875
318.0354	171635.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119780
PEPMASS=317.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Myricetin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119780
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119780
SCANS=3028
50.9604	46326.378906
63.0238	872504.125
63.027901	159869.90625
64.243401	53576.570312
65.002998	1407111.0
65.007401	231216.0
81.034401	221279.40625
83.013603	913033.625
83.0196	148151.59375
85.779503	47647.070312
86.914597	51448.589844
96.022003	88203.453125
107.013603	2298420.0
107.022797	197649.703125
109.029404	3179039.0
109.038803	245519.703125
112.985901	92706.5
119.014	67025.609375
124.017097	105688.703125
125.0242	349982.8125
135.008804	61206.0
137.024307	6164517.0
137.037399	373303.0
137.042801	196818.296875
138.027893	98813.5
151.003601	7175156.0
151.0186	401266.8125
151.024902	217072.59375
152.009201	109029.703125
155.034897	229753.703125
163.003693	247409.5
164.011505	137646.296875
165.019196	516994.3125
169.014206	791680.125
173.5215	115642.796875
178.998596	3494702.0
179.017593	158836.296875
180.001404	83442.6875
190.999207	79342.632812
191.036194	87818.390625
192.0065	269966.8125
193.014603	156860.203125
217.749603	49949.421875
227.036102	116763.101562
243.029999	65621.390625
271.024811	209398.40625
317.030487	5477653.0
318.034698	119846.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119782
PEPMASS=317.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Myricetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119782
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119782
SCANS=3029
83.014099	25546.689453
83.120796	9127.759766
96.820198	8372.589844
107.013802	527117.625
109.029503	157411.90625
112.985497	16944.429688
123.008797	25247.589844
125.024399	166360.296875
136.016907	11155.209961
137.024399	1035608.0
139.866806	11063.849609
149.024597	38588.089844
150.8573	9827.799805
151.003601	6652646.0
163.003693	264100.09375
164.011597	52779.75
165.019501	107933.601562
169.014206	505180.8125
173.517502	16214.769531
178.998398	14331400.0
180.972397	16641.169922
183.029694	32491.119141
190.998596	410749.0
192.006393	1788285.0
193.014206	1211437.0
201.055893	19716.640625
203.034897	23091.539062
211.039993	15212.080078
217.050797	16193.160156
221.045197	20904.240234
227.035004	355714.8125
229.013901	10529.830078
229.050201	22024.419922
231.029602	47404.019531
245.045502	221431.5
247.025208	33460.699219
248.960007	40914.460938
249.040405	35061.421875
255.0298	371856.09375
256.037201	34474.351562
261.041107	18806.289062
271.024597	165952.703125
273.040588	138990.90625
289.0354	326263.59375
299.019897	321461.6875
317.03009	10934970.0
318.033386	560913.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119784
PEPMASS=317.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Myricetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119784
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119784
SCANS=3030
102.455803	50740.011719
107.013702	928782.8125
109.029404	265658.90625
123.0084	68991.03125
123.581802	59101.210938
125.024399	339175.3125
126.894699	62857.210938
137.024399	1822670.0
151.003601	12500470.0
159.381195	57872.910156
163.003693	529650.125
164.011795	101618.0
165.019394	225486.5
166.723007	53924.359375
169.014206	1172919.0
178.998505	28902990.0
180.002106	189977.5
190.998505	671806.125
192.006393	3330618.0
193.014206	2334222.0
227.034897	731660.5
229.049194	104594.796875
231.030106	80795.507812
245.045502	443832.59375
249.041397	57183.300781
255.0298	684873.3125
271.024811	364945.0
273.040009	274358.90625
289.035492	687012.1875
299.019989	493616.09375
317.030212	2385991.0
318.033905	132111.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119787
PEPMASS=317.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Myricetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119787
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119787
SCANS=3031
86.023499	79996.773438
91.429398	67632.859375
107.013603	948280.6875
109.029297	203852.796875
109.634697	71712.226562
125.024101	408712.59375
137.013107	114430.5
137.0242	1898335.0
141.709305	63948.710938
143.678696	81683.796875
149.754395	78316.976562
151.003494	12254360.0
163.003494	516340.3125
164.0112	89155.71875
165.019501	184007.0
169.014008	1126018.0
173.4944	442880.5
178.998398	28791330.0
180.001801	147078.296875
183.029205	96795.453125
190.998596	721382.375
192.006393	3478166.0
193.014099	2332854.0
203.032501	86858.0
227.035095	714929.6875
229.051102	69596.9375
231.030304	132735.40625
236.055206	66753.023438
245.045395	376171.40625
248.9599	90783.007812
255.030197	647310.1875
271.024994	258611.703125
273.0401	326174.8125
289.035706	737099.125
299.019714	564620.875
317.030701	1980964.0
318.036407	86364.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119789
PEPMASS=317.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Myricetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119789
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119789
SCANS=3032
107.0065	67782.382812
107.013603	731281.875
109.029297	183362.296875
125.024002	181626.296875
126.955803	61741.628906
137.024307	1377593.0
141.934998	67529.632812
151.003494	10010970.0
163.003494	429547.8125
164.0121	69325.570312
165.019196	182882.296875
166.035706	70735.632812
169.014099	847815.8125
173.519608	108864.398438
178.998398	22294120.0
180.001907	150430.796875
190.998505	535400.8125
192.006302	2579954.0
193.014008	1721415.0
227.035294	570243.1875
231.029999	97307.953125
245.0457	273472.0
248.962494	76791.601562
255.030304	461317.09375
271.025909	210744.5
273.0401	196615.90625
289.0354	552590.8125
299.020386	425063.8125
317.030701	1674972.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119791
PEPMASS=317.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Myricetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119791
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119791
SCANS=3033
87.5606	39747.898438
102.036499	40852.351562
107.013603	573976.125
109.029297	94965.90625
112.985703	109378.398438
120.622597	40179.070312
123.749702	41087.75
125.0243	216392.5
126.561699	42956.769531
137.024307	1068192.0
149.024307	66225.8125
151.003494	7162985.0
163.003494	292264.6875
164.010498	54859.878906
165.018997	144629.0
169.014099	684371.125
173.520004	60480.550781
178.998398	16697250.0
180.002197	111385.601562
180.973404	48595.839844
190.998505	496919.59375
192.006302	2014361.0
193.014099	1354313.0
227.035202	448906.6875
229.0513	44132.800781
231.028702	94453.132812
245.0457	287340.40625
248.9608	180741.40625
255.029999	430266.1875
256.038513	42510.25
271.0242	130536.703125
273.040985	137523.0
289.036194	319071.3125
299.019806	351153.0
317.030609	1206279.0
318.376404	43542.328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119793
PEPMASS=317.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Myricetin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119793
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119793
SCANS=3034
52.349499	3854.120117
57.975399	3682.679932
59.013802	64908.621094
61.9884	19439.220703
63.023998	52750.820312
65.003304	73301.710938
75.831398	3352.26001
81.0345	17552.150391
83.013802	45215.738281
107.013901	122217.898438
109.029602	150989.296875
116.928497	14056.75
116.995903	5749.859863
118.4515	4453.430176
124.016701	5956.160156
125.024498	14448.780273
128.995804	9674.900391
137.024506	270010.09375
138.0289	5299.149902
141.016907	6201.459961
149.002396	11523.230469
151.003693	320294.5
152.008606	7748.200195
155.035202	9966.099609
163.003494	9895.980469
164.011902	9110.790039
164.995499	6565.310059
165.019196	17292.089844
169.013199	25514.669922
173.002106	6211.580078
178.998505	162690.703125
184.002594	4179.879883
189.014893	6731.27002
191.985703	4880.700195
192.006607	14218.599609
192.992996	8314.419922
193.012802	13900.55957
200.669693	3905.399902
201.287003	13107.5
202.874405	12294.530273
212.997696	9735.650391
217.011795	3946.370117
227.034897	7390.370117
234.975693	10953.070312
235.973495	18569.289062
271.024597	12859.429688
317.03009	532226.625
318.033295	26610.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119795
PEPMASS=317.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Myricetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119795
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119795
SCANS=3035
82.703201	5590.779785
82.721703	5003.77002
85.146797	5146.160156
107.014	61401.160156
109.029999	13210.360352
109.447899	5608.830078
113.215302	6344.549805
116.928398	9241.0
125.024597	15666.980469
137.024597	95036.4375
141.0177	7527.700195
151.003799	695109.6875
152.007202	22538.810547
163.003693	36628.390625
164.0103	7479.580078
165.019501	13981.349609
169.013901	25594.570312
178.998596	1705492.0
180.001907	42234.328125
190.998596	42403.609375
191.151505	5907.759766
192.0065	197994.59375
193.014206	137206.5
201.070999	10266.009766
201.290298	12232.160156
202.872299	12764.730469
212.998001	16201.650391
227.034698	36718.988281
233.003693	15333.929688
234.975693	39830.210938
235.973602	63692.550781
245.044601	21704.0
253.010696	21543.410156
255.030304	43942.859375
256.037903	11943.530273
271.0242	13319.009766
273.041595	14668.320312
289.03479	38711.710938
297.000702	29061.949219
299.020111	36253.398438
317.031006	110976.398438
318.032806	12168.44043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119797
PEPMASS=317.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Myricetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119797
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119797
SCANS=3036
91.0196	5619.930176
95.235603	5420.0
107.014	60784.109375
109.030197	9698.019531
116.928596	6759.740234
125.024498	22268.529297
137.024597	98348.132812
151.003799	729752.3125
152.006805	15666.820312
159.423798	6904.350098
163.003601	24649.300781
165.020203	8231.639648
169.014404	36605.171875
173.485397	7894.609863
178.998596	1664006.0
180.001602	35526.480469
190.998505	50884.769531
192.006393	194036.40625
193.014297	129240.101562
201.071198	9898.69043
201.287506	15945.25
202.875107	18283.419922
212.997604	17923.130859
220.490601	5563.779785
227.035004	39214.75
231.0289	7204.77002
233.002396	12682.410156
234.975601	51877.589844
235.973694	63687.171875
245.045303	23980.269531
253.010605	24607.029297
255.030106	47484.449219
256.904114	10298.419922
256.959015	9594.799805
271.023407	12968.410156
273.042389	12498.709961
289.03479	42501.039062
297.000305	26706.410156
299.020294	34370.660156
317.030701	93268.8125
318.032715	13805.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119800
PEPMASS=317.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Myricetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119800
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119800
SCANS=3037
100.944504	6747.930176
107.014	63005.230469
109.0299	19934.509766
116.927803	12604.330078
125.024597	17029.75
137.024506	122023.601562
141.017395	10632.549805
151.003799	749551.875
152.007095	17370.609375
163.003799	31047.960938
164.011398	9059.450195
165.019699	6867.120117
167.2034	5206.620117
169.014008	25306.810547
171.025696	6098.709961
178.998596	1741549.0
180.001907	42099.269531
186.136795	6109.549805
189.015793	6981.720215
190.998596	45753.480469
192.006393	206327.90625
193.014206	128448.796875
201.071198	9459.099609
201.285797	20688.980469
202.875793	20492.429688
212.997894	15913.370117
227.034897	40086.730469
233.002899	12956.519531
234.975601	45952.789062
235.973602	69726.617188
245.045593	20637.779297
253.010406	23090.400391
255.030106	38552.960938
256.903015	8338.759766
256.959686	8490.769531
271.025085	21941.359375
273.040497	19151.070312
289.034607	38270.421875
296.99939	28488.980469
298.877899	6262.819824
299.019287	36506.160156
317.030701	119092.601562
318.034302	11541.530273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119802
PEPMASS=317.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Myricetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119802
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119802
SCANS=3038
97.435799	5491.180176
107.014099	61932.359375
109.029999	17596.800781
116.928497	10655.900391
123.009598	6107.419922
125.024498	25600.019531
137.024597	112653.703125
145.666901	6325.120117
151.003799	816825.3125
152.007294	21260.800781
163.003998	36020.820312
165.020401	8618.900391
169.014297	24303.660156
178.998703	1832999.0
180.001907	40028.398438
189.015594	8392.019531
190.998398	50340.800781
192.006393	204315.796875
192.993607	5660.52002
193.014206	143664.703125
201.072205	7640.629883
201.290298	28783.960938
202.871307	31551.259766
212.998596	16589.050781
227.034897	52210.488281
231.028595	9337.480469
233.002594	10718.360352
234.976196	49111.378906
235.973694	78574.632812
245.0448	27886.849609
253.0112	22930.25
255.029999	47349.078125
256.036285	7687.220215
256.904907	7389.140137
256.95871	12469.419922
271.024292	24592.080078
273.041412	14906.769531
289.034485	50474.28125
296.999695	27063.019531
299.020508	30662.060547
317.030609	109049.203125
318.031799	11593.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119804
PEPMASS=317.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Myricetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119804
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119804
SCANS=3039
86.900902	7039.529785
107.014099	46915.621094
109.029701	11475.110352
125.024902	14621.94043
137.024506	104764.796875
141.017197	7494.379883
148.557205	6956.080078
151.003799	716572.0
152.006805	17960.650391
155.087494	6810.200195
163.003693	29999.380859
165.020004	13414.150391
169.014603	24707.320312
178.998596	1600547.0
180.001907	39091.679688
180.736893	6568.759766
190.998505	45677.71875
191.986694	9642.150391
192.0065	176082.90625
193.014099	123653.601562
201.071396	13446.849609
201.289993	37477.21875
202.871994	35399.640625
204.569397	6894.149902
227.034897	41341.550781
234.975296	38804.730469
235.973999	58540.5
245.045502	21025.490234
249.040207	9474.759766
253.009399	14469.120117
255.029404	44230.769531
265.512512	7761.339844
271.024506	20500.150391
273.041107	18863.410156
289.03421	29299.980469
296.997314	14129.580078
299.019592	31199.130859
317.030609	89456.101562
318.033112	11646.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119806
PEPMASS=317.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Myricetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119806
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119806
SCANS=3040
82.703201	5590.779785
82.721703	5003.77002
85.146797	5146.160156
107.014	61401.160156
109.029999	13210.360352
109.447899	5608.830078
113.215302	6344.549805
116.928398	9241.0
125.024597	15666.980469
137.024597	95036.4375
141.0177	7527.700195
151.003799	695109.6875
152.007202	22538.810547
163.003693	36628.390625
164.0103	7479.580078
165.019501	13981.349609
169.013901	25594.570312
178.998596	1705492.0
180.001907	42234.328125
190.998596	42403.609375
191.151505	5907.759766
192.0065	197994.59375
193.014206	137206.5
201.070999	10266.009766
201.290298	12232.160156
202.872299	12764.730469
212.998001	16201.650391
227.034698	36718.988281
233.003693	15333.929688
234.975693	39830.210938
235.973602	63692.550781
245.044601	21704.0
253.010696	21543.410156
255.030304	43942.859375
256.037903	11943.530273
271.0242	13319.009766
273.041595	14668.320312
289.03479	38711.710938
297.000702	29061.949219
299.020111	36253.398438
317.031006	110976.398438
318.032806	12168.44043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119808
PEPMASS=317.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Myricetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119808
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119808
SCANS=3041
91.0196	5619.930176
95.235603	5420.0
107.014	60784.109375
109.030197	9698.019531
116.928596	6759.740234
125.024498	22268.529297
137.024597	98348.132812
151.003799	729752.3125
152.006805	15666.820312
159.423798	6904.350098
163.003601	24649.300781
165.020203	8231.639648
169.014404	36605.171875
173.485397	7894.609863
178.998596	1664006.0
180.001602	35526.480469
190.998505	50884.769531
192.006393	194036.40625
193.014297	129240.101562
201.071198	9898.69043
201.287506	15945.25
202.875107	18283.419922
212.997604	17923.130859
220.490601	5563.779785
227.035004	39214.75
231.0289	7204.77002
233.002396	12682.410156
234.975601	51877.589844
235.973694	63687.171875
245.045303	23980.269531
253.010605	24607.029297
255.030106	47484.449219
256.904114	10298.419922
256.959015	9594.799805
271.023407	12968.410156
273.042389	12498.709961
289.03479	42501.039062
297.000305	26706.410156
299.020294	34370.660156
317.030701	93268.8125
318.032715	13805.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119811
PEPMASS=317.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Myricetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119811
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119811
SCANS=3042
100.944504	6747.930176
107.014	63005.230469
109.0299	19934.509766
116.927803	12604.330078
125.024597	17029.75
137.024506	122023.601562
141.017395	10632.549805
151.003799	749551.875
152.007095	17370.609375
163.003799	31047.960938
164.011398	9059.450195
165.019699	6867.120117
167.2034	5206.620117
169.014008	25306.810547
171.025696	6098.709961
178.998596	1741549.0
180.001907	42099.269531
186.136795	6109.549805
189.015793	6981.720215
190.998596	45753.480469
192.006393	206327.90625
193.014206	128448.796875
201.071198	9459.099609
201.285797	20688.980469
202.875793	20492.429688
212.997894	15913.370117
227.034897	40086.730469
233.002899	12956.519531
234.975601	45952.789062
235.973602	69726.617188
245.045593	20637.779297
253.010406	23090.400391
255.030106	38552.960938
256.903015	8338.759766
256.959686	8490.769531
271.025085	21941.359375
273.040497	19151.070312
289.034607	38270.421875
296.99939	28488.980469
298.877899	6262.819824
299.019287	36506.160156
317.030701	119092.601562
318.034302	11541.530273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119813
PEPMASS=317.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Myricetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119813
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119813
SCANS=3043
97.435799	5491.180176
107.014099	61932.359375
109.029999	17596.800781
116.928497	10655.900391
123.009598	6107.419922
125.024498	25600.019531
137.024597	112653.703125
145.666901	6325.120117
151.003799	816825.3125
152.007294	21260.800781
163.003998	36020.820312
165.020401	8618.900391
169.014297	24303.660156
178.998703	1832999.0
180.001907	40028.398438
189.015594	8392.019531
190.998398	50340.800781
192.006393	204315.796875
192.993607	5660.52002
193.014206	143664.703125
201.072205	7640.629883
201.290298	28783.960938
202.871307	31551.259766
212.998596	16589.050781
227.034897	52210.488281
231.028595	9337.480469
233.002594	10718.360352
234.976196	49111.378906
235.973694	78574.632812
245.0448	27886.849609
253.0112	22930.25
255.029999	47349.078125
256.036285	7687.220215
256.904907	7389.140137
256.95871	12469.419922
271.024292	24592.080078
273.041412	14906.769531
289.034485	50474.28125
296.999695	27063.019531
299.020508	30662.060547
317.030609	109049.203125
318.031799	11593.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119844
PEPMASS=317.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Myricetin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119844
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119844
SCANS=3044
86.900902	7039.529785
107.014099	46915.621094
109.029701	11475.110352
125.024902	14621.94043
137.024506	104764.796875
141.017197	7494.379883
148.557205	6956.080078
151.003799	716572.0
152.006805	17960.650391
155.087494	6810.200195
163.003693	29999.380859
165.020004	13414.150391
169.014603	24707.320312
178.998596	1600547.0
180.001907	39091.679688
180.736893	6568.759766
190.998505	45677.71875
191.986694	9642.150391
192.0065	176082.90625
193.014099	123653.601562
201.071396	13446.849609
201.289993	37477.21875
202.871994	35399.640625
204.569397	6894.149902
227.034897	41341.550781
234.975296	38804.730469
235.973999	58540.5
245.045502	21025.490234
249.040207	9474.759766
253.009399	14469.120117
255.029404	44230.769531
265.512512	7761.339844
271.024506	20500.150391
273.041107	18863.410156
289.03421	29299.980469
296.997314	14129.580078
299.019592	31199.130859
317.030609	89456.101562
318.033112	11646.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119846
PEPMASS=167.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uric Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119846
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119846
SCANS=3045
51.937599	3037.639893
68.025101	4102.740234
69.009201	168257.90625
69.013901	25691.769531
81.009598	6281.160156
96.020103	252303.40625
96.027901	26493.449219
97.004097	64496.140625
98.035599	14960.44043
108.021599	12430.480469
123.007202	4070.47998
123.031197	14635.830078
124.014999	762864.8125
124.026398	60016.921875
124.031197	23748.960938
142.025696	51995.050781
167.020996	1837812.0
167.038498	95927.84375
167.045593	62568.628906
179.914902	4178.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119848
PEPMASS=167.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uric Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119848
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119848
SCANS=3046
69.009201	255048.09375
69.014	39898.898438
80.759201	6401.279785
81.009804	11214.790039
91.192596	5702.569824
96.020103	371291.3125
96.027901	37841.511719
96.031502	13609.450195
97.004097	90020.007812
98.035698	21421.119141
123.031097	18269.570312
123.389099	6338.779785
124.014999	1077964.0
124.026398	84062.023438
124.031197	33912.289062
142.025604	62577.550781
152.012299	9131.660156
156.748901	5712.629883
167.020996	2676480.0
167.038498	139733.90625
167.045593	89197.390625
170.258301	6057.439941
173.517105	14191.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119850
PEPMASS=167.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uric Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119850
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119850
SCANS=3047
51.4823	7499.129883
57.630001	9037.349609
63.555801	7055.819824
68.872299	7429.069824
69.009201	263402.3125
69.014	48527.46875
69.252502	7867.069824
81.009697	18478.089844
96.020103	367778.1875
96.027901	46453.609375
97.004204	87783.5625
97.012001	15846.509766
98.035797	33913.339844
98.042397	12963.790039
108.021698	7533.339844
109.5522	7726.609863
123.031197	24078.589844
124.015099	1163785.0
124.026497	92739.46875
124.031303	41898.699219
126.421402	7981.950195
142.025696	69456.226562
167.021103	2755755.0
167.038605	149317.09375
167.045807	94088.507812
168.261093	7242.77002
193.007294	8705.709961
202.101807	310.920013
204.851807	8072.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119853
PEPMASS=167.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uric Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119853
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119853
SCANS=3048
59.460701	9238.099609
69.009201	165821.703125
69.013901	35463.28125
79.277	9134.209961
96.020103	236964.09375
96.027702	28819.669922
97.004097	64809.808594
98.0364	14694.200195
98.433998	9124.019531
108.022202	15793.089844
124.014999	808009.8125
124.026398	68225.882812
124.0317	24675.640625
136.861404	9300.129883
142.025604	52845.699219
167.020996	1946781.0
167.038498	122891.898438
167.045898	64222.0
173.518402	28391.050781
182.7733	8626.330078
202.101898	317.26001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119856
PEPMASS=167.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uric Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119856
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119856
SCANS=3049
69.009201	110332.203125
69.013901	19601.779297
81.009598	7169.649902
88.606598	6251.439941
96.020203	155415.5
96.027702	17145.140625
97.004204	33877.660156
105.4282	5514.459961
107.875603	5924.0
108.022003	14367.900391
121.0298	7125.350098
124.014999	473173.5
124.026398	35150.558594
124.554298	6682.720215
130.633896	6428.569824
142.025497	20138.759766
161.137497	6747.350098
167.020996	1178883.0
167.038498	61216.800781
167.0457	43031.621094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119859
PEPMASS=167.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uric Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119859
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119859
SCANS=3050
51.430401	4444.919922
69.009201	60317.140625
96.020103	542989.625
96.027901	63806.070312
96.031303	17984.550781
97.004097	69879.476562
98.035698	82052.59375
102.171303	4635.339844
123.031097	48498.0
124.014999	1480058.0
124.026398	115581.101562
124.031197	49857.929688
141.945801	4525.390137
142.025604	242369.59375
142.039398	17050.810547
152.011002	12484.589844
167.020996	138914.40625
167.0383	7424.620117
168.216705	4783.009766
173.498093	13727.919922
202.101501	310.809998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119861
PEPMASS=167.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uric Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119861
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119861
SCANS=3051
63.982498	19047.519531
69.0093	64850.171875
71.099197	12881.450195
96.020103	465095.1875
96.027702	48766.601562
97.003998	69833.953125
98.035797	87584.679688
123.031998	29946.169922
124.015099	1300512.0
124.026497	103142.398438
131.832901	15660.490234
142.025696	233588.703125
153.602905	15295.80957
167.020798	139525.90625
202.101807	370.079987
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119864
PEPMASS=167.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uric Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119864
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119864
SCANS=3052
69.009201	20790.390625
73.333	11095.429688
75.316704	11757.900391
79.879898	13271.349609
80.0177	12471.070312
96.020103	148923.0
96.027702	19373.820312
96.1623	12310.75
97.004402	19996.210938
98.035797	29268.609375
107.969299	13079.049805
123.031998	20270.080078
124.015099	351483.3125
142.025696	66666.867188
152.011993	17792.470703
167.021194	33856.980469
173.496506	23691.580078
202.102005	529.580017
206.763107	12846.110352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119866
PEPMASS=167.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uric Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119866
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119866
SCANS=3053
68.025299	7377.290039
69.009201	281498.1875
81.009102	11933.599609
96.019997	296612.5
96.9981	4591.290039
97.003998	71537.882812
98.0355	10771.179688
102.1306	5144.540039
108.021698	8440.860352
108.144501	4313.259766
123.007896	4577.77002
123.031097	20883.820312
124.015099	1111938.0
142.025604	46503.941406
152.010498	4148.189941
167.020996	1660100.0
201.285904	6615.569824
202.876099	5342.209961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119868
PEPMASS=167.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uric Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119868
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119868
SCANS=3054
59.227299	4311.189941
68.025497	9466.200195
69.009201	320437.0
81.0093	12978.370117
96.019997	310030.59375
96.0308	8411.740234
96.9981	6338.080078
97.003998	91813.90625
98.035698	20648.720703
108.021896	7443.470215
122.844597	3778.959961
123.0075	6855.310059
123.030998	21316.630859
124.015099	1310487.0
136.469696	4238.299805
140.024796	4804.759766
142.025604	52053.101562
152.008499	4680.0
167.020905	1978384.0
201.070999	5052.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119870
PEPMASS=167.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uric Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119870
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119870
SCANS=3055
68.0252	9586.679688
69.009201	326939.90625
70.014999	4812.419922
81.009399	16396.269531
96.019997	318036.3125
96.998199	5288.0
97.003998	91319.773438
98.035599	17659.669922
104.593498	5324.779785
111.642998	4845.330078
115.864899	4922.669922
123.031197	26267.189453
124.015099	1269338.0
142.025696	42847.179688
167.020996	1952370.0
201.071198	10101.160156
201.288803	13952.459961
202.873199	15630.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119873
PEPMASS=167.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uric Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119873
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119873
SCANS=3056
57.849998	3437.909912
90.528099	3995.76001
93.417297	3992.199951
96.019897	18911.25
97.0037	4628.879883
98.035797	4736.22998
123.030998	10506.219727
124.014999	230693.203125
142.025299	18767.220703
152.011093	9595.429688
201.070999	5516.910156
201.287796	6540.77002
202.874603	7851.859863
207.856705	3595.899902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119875
PEPMASS=281.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Octyl gallate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119875
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119875
SCANS=3057
55.554199	132600.90625
59.342999	121196.0
67.019096	172184.203125
69.034302	482368.90625
69.038498	262892.0
75.092598	120837.5
78.010902	3664941.0
78.016602	624009.1875
81.034302	562800.375
97.029198	453893.6875
106.006302	177497.09375
111.008904	268540.8125
123.008698	1194674.0
124.016403	59224960.0
124.027702	5091003.0
124.0326	1954221.0
125.0242	23035370.0
125.035599	1994574.0
125.040802	820611.3125
136.988602	245252.90625
138.032806	139215.90625
139.004395	274621.09375
140.011703	451259.09375
147.892197	125277.296875
151.004105	439912.09375
168.006302	3221299.0
169.014206	8248464.0
169.031998	502764.3125
173.520004	620136.3125
281.139801	44474472.0
281.176788	1574704.0
281.193207	1226391.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119877
PEPMASS=281.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Octyl gallate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119877
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119877
SCANS=3058
69.0345	419080.8125
78.010803	4025951.0
78.016602	576369.375
81.034203	612004.5
95.014397	250571.703125
97.029297	486723.59375
100.968697	176369.796875
104.325104	165927.40625
106.0065	220653.09375
111.009201	330872.1875
123.008598	1809580.0
124.016403	70563968.0
124.027702	5377119.0
124.032501	2233775.0
125.0242	27136850.0
125.035599	2141281.0
125.040703	973392.625
140.012207	417372.90625
151.004501	290330.90625
168.006302	3706658.0
169.014206	9936713.0
182.622803	204716.0
202.101395	221.990005
281.139801	48410620.0
281.176788	1504915.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119880
PEPMASS=281.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Octyl gallate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119880
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119880
SCANS=3059
57.866402	179105.703125
69.034599	573214.125
78.010803	3830453.0
78.016502	525071.125
81.034599	464178.8125
86.169296	218604.296875
97.029701	439198.59375
106.006401	218467.296875
108.474403	190988.0
111.0093	407687.59375
123.008598	1437171.0
124.016403	64616740.0
124.027702	4882479.0
124.032501	2027613.0
125.0242	25632470.0
125.035698	1969767.0
136.988007	242221.40625
138.032303	201454.5
139.004593	233782.296875
140.011795	539876.375
149.538696	190817.09375
151.004105	415566.6875
168.006393	3285494.0
169.014099	9899575.0
169.031799	515570.1875
173.519302	990833.375
281.139801	49321200.0
287.681885	198685.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119882
PEPMASS=281.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Octyl gallate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119882
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119882
SCANS=3060
55.841	204911.40625
59.008499	196821.90625
61.8451	213143.90625
69.034897	220723.296875
69.411102	239775.203125
78.010803	3607343.0
78.016502	556208.125
81.034698	455191.40625
97.0299	306209.0
123.008598	1712937.0
124.016296	64469880.0
124.027702	4896174.0
124.032501	1955346.0
125.0242	24988200.0
125.035599	1946372.0
136.988495	283213.1875
139.004395	390450.1875
140.011505	666684.375
151.003906	492017.8125
168.006302	3366777.0
169.014099	10316040.0
169.031693	541970.375
173.517899	1489953.0
232.605698	219621.203125
270.391907	225316.703125
281.139709	44494472.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119884
PEPMASS=281.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Octyl gallate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119884
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119884
SCANS=3061
55.201	137249.0
58.493	156429.90625
69.034698	326748.59375
78.010902	2637767.0
78.016602	373665.6875
81.034798	266176.09375
97.029602	337518.90625
98.784599	142106.0
111.009499	226230.59375
123.008598	1210630.0
124.016403	48464300.0
124.027802	3671190.0
124.032501	1546249.0
125.0243	19330900.0
125.035698	1486480.0
125.040703	606303.3125
139.0047	210848.5
140.011597	481565.40625
151.004303	252390.59375
153.019501	197786.59375
168.006302	2963557.0
169.014206	7368589.0
173.518005	919739.8125
230.198105	138872.203125
281.139893	34715280.0
281.176697	1129286.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119887
PEPMASS=281.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Octyl gallate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119887
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119887
SCANS=3062
123.008797	215280.0
124.016502	23187090.0
124.027702	1648684.0
124.032402	613227.625
125.0242	22093110.0
125.035698	1640951.0
125.040703	721821.375
151.004105	265110.59375
163.037598	195046.203125
168.006393	8034656.0
169.014099	44111320.0
169.031799	2340102.0
169.039307	1329716.0
192.231705	163842.203125
194.484695	206066.09375
202.1017	397.440002
229.860596	168234.796875
237.149597	531448.375
250.724594	188488.90625
281.139801	129506704.0
282.143402	1026698.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119889
PEPMASS=281.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Octyl gallate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119889
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119889
SCANS=3063
79.965797	286126.0
89.149498	301484.3125
94.231003	322800.1875
96.741699	324163.09375
104.001404	345780.5
124.016403	25523410.0
124.027702	1806893.0
125.0242	24021640.0
125.0355	1664706.0
148.321106	308915.40625
160.368607	315036.40625
168.006302	9953197.0
169.014099	49221660.0
169.031799	2629542.0
169.039307	1572957.0
181.743301	337418.8125
202.101807	567.77002
237.149796	793618.625
247.752594	285287.5
281.139709	135716608.0
281.1763	4261616.0
282.144012	411964.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119892
PEPMASS=281.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Octyl gallate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119892
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119892
SCANS=3064
124.016502	24393870.0
124.027702	1730903.0
125.0242	23315030.0
125.0355	1762749.0
125.040398	807676.0
160.312805	285288.8125
168.006302	8720169.0
169.014099	48147280.0
169.031799	2584038.0
169.039307	1544149.0
172.585205	299712.09375
173.497192	1865242.0
189.019302	315948.0
202.102005	594.299988
237.151001	462663.3125
281.139709	135569200.0
281.1763	4248801.0
281.193695	3496874.0
282.143707	1154329.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119894
PEPMASS=281.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Octyl gallate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119894
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119894
SCANS=3065
92.189796	223908.40625
116.889198	250590.296875
124.016502	13782510.0
124.027802	1074733.0
125.0243	13720640.0
125.035698	1000673.0
141.104401	235125.09375
164.233307	229060.296875
168.006393	4765381.0
169.014099	27444470.0
169.031693	1510338.0
169.039703	790190.375
190.936401	218514.203125
202.101807	589.429993
202.867798	216379.203125
237.150894	357596.40625
281.139709	69897984.0
281.193787	1760964.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119897
PEPMASS=281.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Octyl gallate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119897
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119897
SCANS=3066
124.016403	6943084.0
124.027702	479927.0
125.0242	7014276.0
125.035301	569758.125
168.006195	2755658.0
169.014099	13911110.0
169.031693	777913.625
169.039597	376642.1875
173.518005	966315.0
175.736496	158841.0
202.101501	455.410004
281.139709	37824300.0
281.176208	1180984.0
281.193909	998990.0
282.144409	287478.40625
282.649506	142818.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119899
PEPMASS=281.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Octyl gallate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119899
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119899
SCANS=3067
55.4184	99229.390625
62.2356	81521.867188
69.0345	193720.296875
76.104301	102064.101562
78.011101	2476166.0
78.585403	86955.570312
81.0345	217981.59375
97.029503	246354.09375
106.006203	509202.6875
117.5718	100489.296875
118.140404	92801.890625
123.008698	665209.375
124.016701	35319840.0
125.024399	7517074.0
127.6017	89947.429688
138.0327	124046.0
139.898193	117800.398438
143.025208	99977.046875
151.004303	150030.203125
168.0065	1589485.0
169.014404	4421150.0
170.018204	122276.398438
201.290405	199117.703125
202.872406	205277.0
280.173401	96206.796875
281.139404	35876640.0
282.142609	1501288.0
289.824402	100017.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119901
PEPMASS=281.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Octyl gallate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119901
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119901
SCANS=3068
69.0345	200903.703125
78.010902	2260829.0
81.034401	256644.703125
81.171501	69513.203125
88.526901	75292.273438
97.028999	199536.09375
106.005898	345042.1875
123.008698	885883.5
123.636497	88142.132812
124.016502	34032760.0
125.0243	7104871.0
125.039902	140483.296875
126.028198	97699.4375
140.011398	116831.796875
151.003693	232830.296875
153.019501	81994.203125
156.541199	73863.03125
167.992203	97036.148438
168.006393	1649921.0
169.014206	4564762.0
173.4823	146890.296875
201.071198	100285.898438
201.289398	216754.203125
202.872101	237984.40625
234.179001	78277.601562
253.0298	89621.148438
281.139801	30821190.0
282.143005	1531817.0
285.803406	74299.117188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119903
PEPMASS=281.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Octyl gallate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119903
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119903
SCANS=3069
56.068298	75985.890625
69.034599	257145.796875
77.818398	71882.859375
78.011101	2689250.0
79.019096	91532.96875
81.034599	205524.40625
91.627899	81660.71875
95.013603	132183.5
97.029099	239148.40625
106.006104	330748.40625
123.008797	817432.625
124.016602	36078220.0
125.024399	7763869.0
126.027702	118461.703125
130.421997	85883.40625
140.011795	89253.859375
151.0047	217639.703125
168.0065	1536649.0
169.014297	4208052.0
201.070908	139508.0
201.289795	161235.203125
202.872299	116385.898438
281.139496	34828592.0
282.1427	1419145.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119906
PEPMASS=281.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Octyl gallate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119906
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119906
SCANS=3070
64.296799	80187.867188
69.034401	267934.5
74.291702	77006.132812
78.010902	2739267.0
81.034302	277654.1875
82.4627	79139.84375
95.013603	121075.398438
97.029404	266739.5
106.005898	450536.1875
121.6493	75986.40625
123.008698	890417.1875
124.016502	36627392.0
125.0242	6998808.0
126.027802	97339.203125
140.0112	125736.203125
151.004196	105527.796875
168.006393	1523568.0
169.014206	4084056.0
201.070694	132195.796875
201.291199	162804.796875
202.871994	199747.703125
218.468399	89735.546875
281.139801	31778570.0
282.143097	1269498.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119908
PEPMASS=281.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Octyl gallate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119908
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119908
SCANS=3071
61.097099	78235.703125
65.625099	76928.453125
67.310898	65155.949219
69.0345	252005.796875
76.197601	71035.710938
78.011101	1955182.0
81.034401	197787.90625
96.386803	85983.429688
97.029404	213378.40625
106.005997	381842.1875
115.861298	68726.117188
116.5755	72670.640625
117.3246	79177.140625
123.008904	698798.875
124.016602	33888460.0
125.024399	6938661.0
126.027901	170983.59375
141.527206	72575.632812
143.067307	79874.609375
151.003693	111486.703125
168.0065	1804486.0
169.014297	4342309.0
170.017105	73779.632812
201.070602	118943.398438
201.289703	196930.5
202.872604	197648.0
281.139496	34311600.0
282.143005	1472126.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119911
PEPMASS=281.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Octyl gallate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119911
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119911
SCANS=3072
83.069801	116624.796875
93.212402	107993.296875
124.016602	13661230.0
125.024399	10076200.0
151.005005	198403.796875
167.990204	192947.40625
168.0065	5205099.0
169.014297	23892670.0
201.071304	206180.90625
201.291306	428534.40625
202.871002	463953.0
211.935196	120484.0
237.149796	322232.6875
281.139893	64876860.0
282.143188	5478832.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119913
PEPMASS=281.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Octyl gallate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119913
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119913
SCANS=3073
88.142403	117421.0
123.299103	136932.09375
124.016602	12302650.0
125.024399	9727841.0
151.005005	183944.90625
161.043106	139324.09375
168.006393	4856013.0
169.014206	23371290.0
170.018402	121220.101562
201.071396	318765.0
201.291	788895.3125
202.871399	678752.875
237.149399	350937.6875
279.845612	132769.0
281.139893	61382780.0
282.143097	5125870.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119915
PEPMASS=281.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Octyl gallate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119915
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119915
SCANS=3074
72.496803	113321.601562
80.056396	92962.328125
94.742699	115747.898438
124.016701	10939490.0
125.024498	8544490.0
152.731094	101622.703125
168.0065	4120316.0
169.014297	19320110.0
173.503098	287851.3125
201.070908	299645.59375
201.289795	753033.5
202.872696	718010.6875
237.1492	251168.0
281.139496	55251900.0
282.142609	3809751.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119918
PEPMASS=281.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Octyl gallate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119918
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119918
SCANS=3075
91.381599	133989.59375
105.389	130574.796875
124.016701	12559990.0
125.024597	9057317.0
147.029495	130174.898438
151.004593	195239.90625
168.0065	4342923.0
169.014297	21699750.0
201.071198	260788.296875
201.287796	700252.6875
202.873901	642956.875
237.148697	321908.5
281.139496	59773780.0
282.1427	4678080.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119920
PEPMASS=281.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Octyl gallate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
INCHIAUX=NRPKURNSADTHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119920
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119920
SCANS=3076
123.009003	173105.09375
124.016701	12427080.0
125.024498	9945404.0
127.432701	150051.90625
168.0065	4763356.0
169.014297	22649360.0
201.069901	379943.0
201.272705	164020.5
201.291901	608313.8125
202.870804	533314.625
237.148895	251353.703125
281.139496	61957192.0
282.142914	4456248.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119922
PEPMASS=329.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Furosemide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119922
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119922
SCANS=3077
60.415699	70459.976562
61.9706	149962.90625
63.962399	87561.9375
69.610497	66720.828125
76.019402	119956.898438
77.959602	375866.8125
77.965202	10224790.0
77.970901	1518600.0
77.973602	338204.90625
78.973198	542498.625
79.0187	242501.40625
79.117897	62870.078125
79.981102	230615.09375
90.035202	150207.703125
94.029602	404243.0
96.751701	83805.601562
104.037804	342764.0
105.045502	235215.0
106.907204	74945.789062
115.030602	156033.296875
116.050301	71037.578125
121.040604	1626908.0
126.011398	5507082.0
126.022903	414147.6875
140.051895	92481.976562
141.022507	69676.65625
141.046494	157824.5
141.058197	93747.320312
142.066605	166234.796875
155.061493	87866.140625
156.069504	199635.90625
157.053497	158925.296875
157.076904	220529.5
159.779007	89455.6875
167.062698	136489.59375
169.007599	314566.90625
169.052994	304731.09375
170.061401	187897.5
172.065598	99521.039062
173.072098	150875.796875
173.518707	207818.796875
178.044296	141430.203125
179.747803	73094.359375
183.057098	74884.40625
185.072296	391231.0
187.958405	126860.0
204.984299	16324690.0
205.008408	671956.3125
205.019806	447654.90625
205.030701	729417.3125
206.037704	1516717.0
243.000702	87840.40625
249.033997	332024.90625
285.010895	13226340.0
285.0495	410409.6875
286.016113	154165.203125
329.00061	2853749.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119925
PEPMASS=329.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Furosemide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119925
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119925
SCANS=3078
58.945	66572.4375
61.970699	145809.296875
63.962799	77655.75
68.569298	75978.179688
76.019302	93328.070312
77.965302	10516980.0
77.971001	1523729.0
77.973701	426572.59375
78.973099	692100.125
79.0187	248430.296875
79.981102	254040.0
90.035004	140168.296875
90.730202	90998.039062
94.029503	339873.5
104.037697	250419.5
105.0457	226169.90625
105.052803	78586.679688
115.030502	150701.0
116.0513	78150.898438
121.040604	1344583.0
126.011497	5402654.0
126.023003	395838.90625
130.066193	77095.046875
140.051102	132839.203125
142.066498	157284.59375
143.062302	107076.398438
155.061905	92209.65625
156.069504	216225.90625
157.054794	126346.101562
157.077194	161045.5
167.062103	124464.0
169.007904	271438.59375
169.053406	253173.296875
170.061905	116585.703125
173.0737	138488.09375
173.519104	191548.90625
178.043793	109713.0
183.057495	77014.507812
184.064896	110828.203125
185.048706	96006.773438
185.072098	468735.3125
187.957703	166091.5
201.068695	127015.796875
204.984406	16645950.0
205.008408	720204.6875
205.019699	433881.3125
205.030807	701762.8125
206.037903	1858626.0
249.034195	401758.40625
285.010986	13678770.0
285.066711	356203.8125
286.017487	120884.796875
305.334808	87039.398438
328.622498	79820.671875
329.000702	2974086.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119927
PEPMASS=329.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Furosemide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119927
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119927
SCANS=3079
53.3988	77881.617188
61.970501	122377.203125
63.962502	143653.203125
69.946701	85761.0625
76.019203	111789.898438
77.959702	396747.1875
77.965302	10295700.0
77.971001	1510158.0
77.973701	334396.8125
78.973099	605005.375
79.018799	310023.1875
79.980904	259967.40625
79.985603	71311.46875
90.035103	184616.09375
94.029602	396070.5
104.037903	325069.5
105.046097	208502.0
115.029999	119155.5
121.040604	1661954.0
121.051003	136031.0
126.011398	5362118.0
126.023003	416917.09375
130.054092	89037.742188
131.062103	78008.898438
135.6362	104260.0
140.050705	189078.5
141.046204	139977.09375
141.831696	75032.453125
142.066895	174894.0
150.451599	77040.453125
155.062195	115229.0
156.070007	200423.796875
157.053802	186980.0
157.077805	193570.90625
158.062393	98644.34375
169.007996	262276.3125
169.053894	207079.09375
170.061096	284761.3125
173.072296	94462.882812
173.495499	166622.5
178.044006	180871.796875
183.057205	92595.273438
185.072495	287384.0
187.958603	141516.5
204.984299	16615090.0
205.008499	715268.875
205.020203	408595.90625
205.030594	732751.625
205.988907	97641.726562
206.037704	1672028.0
249.033997	333220.1875
285.010986	14517710.0
286.014191	133846.09375
286.308105	96160.796875
329.00061	3146769.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119929
PEPMASS=329.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Furosemide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119929
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119929
SCANS=3080
63.962299	69179.148438
76.019699	93376.109375
77.965302	6734386.0
77.970901	1006109.0
77.973701	271618.59375
78.973	371395.6875
79.018799	114494.5
79.981499	123847.398438
90.035301	92289.132812
94.029701	262858.8125
94.035599	86627.632812
104.038597	148108.59375
105.046303	149123.203125
120.9505	74354.09375
121.040604	984813.8125
121.051102	106458.796875
126.011398	3459931.0
126.022697	274312.40625
140.0513	91946.703125
142.066299	153824.0
156.069794	214094.40625
157.077103	132943.40625
169.008499	148172.5
169.053894	193887.09375
170.061295	118312.101562
173.071198	92638.773438
178.042297	99673.84375
184.065094	99250.25
185.071701	272391.90625
185.088699	89385.953125
197.766693	76028.257812
204.984299	10494250.0
205.008408	415926.40625
205.020294	302261.8125
205.030807	546366.875
206.037796	1124221.0
249.035599	156409.90625
285.010986	8122108.0
285.066711	230208.203125
329.00061	1844945.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119931
PEPMASS=329.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Furosemide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119931
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119931
SCANS=3081
54.193699	42537.921875
63.962502	58403.460938
76.019096	55747.820312
77.965202	4904838.0
77.970901	739714.875
77.9739	140168.296875
78.973099	309408.8125
79.018799	96282.460938
79.9813	100910.5
90.035202	82966.523438
93.941002	45847.410156
94.029701	187003.796875
98.238197	54468.648438
104.037804	132401.90625
105.046501	96097.757812
121.040604	772794.375
121.051102	64095.539062
126.011398	2446262.0
126.022697	187588.40625
140.051193	48481.039062
142.065994	82022.226562
143.061798	50323.640625
145.240601	46980.839844
150.012802	50618.351562
155.060501	46039.628906
156.070099	110105.0
157.053696	95632.976562
157.077393	95810.40625
164.281906	50213.941406
167.061493	91944.742188
169.008301	116694.5
169.054199	56120.160156
170.062393	60458.308594
173.518295	166781.90625
185.071793	163428.0
187.957794	81364.09375
201.067703	55945.019531
204.984299	7206116.0
205.008408	302072.3125
205.030594	385482.3125
205.989105	76435.367188
206.037598	755373.625
249.033707	178238.90625
285.010895	6413593.0
285.066406	168365.40625
329.00061	1267749.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119933
PEPMASS=329.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Furosemide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119933
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119933
SCANS=3082
99.143997	43272.96875
120.102798	50144.769531
131.4077	60128.28125
170.251007	67058.351562
173.519608	163102.90625
177.346207	64888.070312
188.744003	70721.703125
202.102097	546.690002
204.984406	1643343.0
205.032394	158629.5
249.034103	707673.125
285.010895	124755000.0
285.048798	4297548.0
286.013489	1081471.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119935
PEPMASS=329.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Furosemide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119935
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119935
SCANS=3083
86.253197	72779.007812
89.4963	70492.476562
91.998398	80229.226562
95.919098	70756.171875
113.745598	91610.851562
128.850601	88237.640625
132.692093	104986.796875
146.901093	130712.796875
150.941299	108723.296875
173.494598	261313.203125
202.102005	703.099976
204.984497	1671636.0
242.856506	124224.398438
249.034302	668638.875
261.302795	129721.796875
285.010986	131149296.0
285.048889	4273811.0
286.013489	1187155.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119938
PEPMASS=329.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Furosemide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119938
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119938
SCANS=3084
90.856201	55091.199219
92.307899	59229.429688
107.179802	87113.203125
108.758202	75301.90625
114.849998	90200.890625
120.029503	82017.710938
123.902702	80922.226562
124.4226	75424.867188
128.047394	80580.890625
140.917999	86756.390625
176.821503	112565.101562
202.102005	538.419983
204.984299	1260756.0
205.0336	147077.09375
229.138397	125277.296875
249.033798	557685.875
285.010895	103252896.0
286.013306	819583.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119940
PEPMASS=329.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Furosemide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119940
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119940
SCANS=3085
93.591202	39367.160156
94.349297	46301.25
99.9422	52443.71875
105.478203	56934.128906
119.093399	60939.25
132.637802	77860.953125
173.519196	203653.09375
191.937698	70627.773438
192.822403	83049.09375
202.102295	603.590027
204.9841	365069.8125
249.036606	158120.09375
285.010986	34398340.0
285.065796	859696.375
286.014008	320349.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119942
PEPMASS=329.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Furosemide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119942
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119942
SCANS=3086
91.6791	16025.169922
97.616402	22015.75
103.859901	16263.769531
106.629601	17691.109375
173.061203	34904.289062
202.102005	617.01001
204.985001	70258.976562
249.033997	50150.949219
260.912811	31135.759766
261.913391	36910.859375
285.010986	9127907.0
285.049011	286136.90625
286.013214	85630.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119944
PEPMASS=329.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Furosemide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119944
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119944
SCANS=3087
58.188999	199012.203125
71.820099	181575.0
72.599503	195874.203125
77.965401	29149790.0
78.973198	1520544.0
79.0187	659513.0
79.981003	469111.0
82.5159	227750.5
83.0214	193163.296875
90.035004	535369.8125
94.029503	1013954.0
104.037804	739405.6875
105.0457	754811.125
115.0298	219700.09375
116.050903	326284.0
121.040703	3573766.0
125.004097	206971.40625
126.011597	12538100.0
127.015297	295623.8125
140.050995	347070.0
140.998505	252193.796875
141.046997	259698.703125
141.658905	196696.0
143.913895	176205.0
155.062103	245289.203125
156.069305	585001.625
157.053497	475347.3125
157.077896	299485.3125
165.194504	269355.8125
167.060593	277433.90625
169.007706	698166.5
169.053497	430619.6875
170.060898	621019.5
172.063507	293977.8125
173.485306	348668.6875
178.043594	597248.8125
183.056702	219232.0
185.072098	967645.0
199.765106	203336.796875
201.071106	335595.40625
201.290298	674271.6875
202.871796	579785.625
204.984406	40447192.0
205.030106	1725414.0
205.987396	968563.8125
206.037704	4204338.0
233.366196	233459.296875
243.002396	275081.40625
249.033798	990926.6875
266.998596	267654.0
285.010712	50078480.0
286.013885	2126484.0
329.000702	9919729.0
330.004089	659616.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119947
PEPMASS=329.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Furosemide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119947
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119947
SCANS=3088
53.0397	185724.296875
61.970798	360289.6875
62.063801	172163.203125
63.962299	282880.8125
67.201797	158073.296875
76.019402	305912.09375
77.965302	28609630.0
77.970802	1631500.0
77.973297	798483.625
78.973198	1486557.0
79.018799	944373.375
79.981201	564726.5
90.035103	410328.40625
94.029701	990255.375
104.037903	756581.5
105.045898	669829.6875
115.030197	348976.09375
116.051102	231384.5
121.040703	3578332.0
126.011597	12165070.0
127.016098	215762.59375
140.998703	335472.09375
141.046402	244770.90625
142.066193	331237.1875
156.069504	517980.59375
157.054901	206393.296875
157.077194	486028.6875
167.061798	336485.59375
169.007797	767817.6875
169.053299	637629.625
170.060898	511237.09375
172.064102	183494.203125
173.072098	315321.5
178.043701	483775.0
183.057404	233646.703125
185.050995	184006.90625
185.072006	1149771.0
187.957794	507958.6875
201.070007	420795.6875
201.289398	743291.375
202.873306	776691.6875
203.976807	235710.296875
204.179092	190976.09375
204.984497	42298728.0
205.030304	1952176.0
205.987305	1214163.0
206.037796	4387051.0
207.041	241816.59375
249.033905	1341011.0
285.011108	51154980.0
286.013702	1649790.0
329.00119	10191620.0
330.003113	404029.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119977
PEPMASS=329.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Furosemide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119977
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119977
SCANS=3089
50.666199	171807.0
61.970402	331696.09375
63.962399	325004.5
76.019501	211556.203125
77.9655	32322330.0
78.973297	1667726.0
79.018898	1066359.0
79.9813	744855.125
82.208603	208406.0
90.034897	585818.375
94.029701	998690.0
104.038002	790602.3125
105.045898	885492.5
115.030197	297266.6875
121.040703	4515782.0
126.011703	14345890.0
134.681198	195675.796875
140.050705	285858.0
142.066299	255452.09375
149.535706	243103.796875
155.062302	321411.59375
156.069901	524364.6875
157.054199	349612.09375
157.076599	389846.09375
167.062805	252188.296875
169.007599	815148.3125
169.053497	841014.625
170.060196	443675.09375
172.063904	230290.09375
173.071701	470580.1875
178.043304	301704.5
184.062805	225685.0
185.050003	186943.296875
185.071793	1359124.0
187.958801	266886.0
201.068802	464039.40625
201.291595	776209.875
202.870193	617904.6875
204.984299	50039240.0
205.030197	2089604.0
205.986893	1036562.0
206.037598	5248893.0
249.034103	1347282.0
251.471298	236644.09375
257.01239	298159.8125
267.001892	504867.6875
285.01059	59004260.0
286.013397	3399534.0
329.000305	12880450.0
330.002808	901461.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119980
PEPMASS=329.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Furosemide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119980
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119980
SCANS=3090
52.661999	193137.0
61.970501	416344.3125
63.962601	237424.703125
64.494102	176313.59375
76.019501	295319.8125
77.207603	168860.0
77.9655	30652080.0
78.973297	1641705.0
79.018898	724494.625
79.981102	702568.875
90.035103	522265.0
92.929398	165553.296875
94.029701	1079543.0
104.038002	997612.3125
105.045898	893084.625
115.029999	366919.1875
121.040802	4118543.0
125.004501	230779.0
126.011703	13910530.0
127.014801	300166.0
134.694504	199827.796875
141.045197	219977.0
142.066101	464987.6875
156.069504	461777.40625
157.053299	357520.5
157.077393	413795.6875
167.061005	305569.40625
169.007797	681788.6875
169.053604	753209.8125
170.061401	522029.09375
173.070999	263558.3125
175.991302	181779.296875
178.043304	306874.5
183.056	335054.3125
184.064301	226563.0
185.053802	191616.90625
185.071899	1292492.0
187.957504	301721.3125
201.070908	449137.8125
201.290894	432860.8125
202.870895	339868.59375
204.984299	47363472.0
205.029999	2123065.0
205.986496	1226397.0
206.037704	4448302.0
242.998703	262840.0
249.033401	1552851.0
267.00061	355705.09375
267.929901	200653.296875
285.01059	57056920.0
286.013306	2589887.0
319.027405	188734.203125
329.000397	11877940.0
330.002411	607810.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119982
PEPMASS=329.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Furosemide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119982
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119982
SCANS=3091
53.4006	191766.703125
61.9706	385737.3125
63.962299	297283.3125
76.019203	382711.90625
77.965401	28967460.0
78.973198	1704653.0
79.018898	737795.125
79.981201	603385.625
90.035004	231439.90625
94.0298	1076739.0
104.038101	740059.625
105.045799	723317.625
115.030502	402687.6875
116.050301	360795.59375
121.040703	3812087.0
125.003899	258627.0
126.011597	13613140.0
142.066193	289241.0
155.061905	277057.90625
156.069595	466174.0
157.054001	376807.1875
158.048798	215227.703125
167.0616	369577.0
169.007401	792415.125
169.053101	653717.6875
172.063995	258760.296875
185.050797	226337.796875
185.071594	1002294.0
187.958206	308201.8125
196.545898	223595.09375
201.069901	435667.90625
201.288193	808390.125
202.873001	874113.125
204.984406	47854700.0
205.030396	1807965.0
205.987	1007781.0
206.037796	4539171.0
222.021805	232534.59375
249.033905	1438837.0
254.897095	246891.59375
267.003113	410124.1875
285.010712	63102140.0
286.013702	3092131.0
329.000397	12724760.0
330.002991	687389.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119985
PEPMASS=329.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Furosemide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
INCHI=InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
INCHIAUX=ZZUFCTLCJUWOSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119985
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119985
SCANS=3092
85.062302	104966.398438
86.131104	112932.0
173.483307	523981.5
201.072006	302299.59375
201.288101	812332.125
202.873596	697615.6875
204.984497	3610380.0
205.0327	288942.09375
206.035904	256585.5
249.034195	2082955.0
269.988098	352247.3125
283.687286	606493.125
285.011108	371712384.0
286.013702	16581600.0
286.052094	503223.40625
286.344299	679267.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119987
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119987
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119987
SCANS=3093
55.159801	27061.890625
59.668701	24019.419922
68.995499	75302.726562
69.034698	45070.570312
72.045197	269735.5
72.050201	34096.730469
74.019302	685986.375
74.024498	20132120.0
74.0298	3174505.0
74.032402	759738.1875
75.027802	83469.90625
81.0345	27442.589844
84.045197	90945.851562
84.051003	44599.980469
112.985199	105694.703125
113.989098	29794.949219
114.0923	75658.5
122.874496	24750.839844
152.435898	26331.429688
154.123306	79425.546875
221.155701	52124.980469
247.169693	56986.140625
315.2323	25462.580078
325.256409	31460.050781
343.265503	24621.160156
345.280792	37662.679688
353.248596	24175.109375
355.264191	107948.398438
371.257599	80478.539062
373.275909	28090.259766
384.291504	73375.726562
386.310608	48510.03125
402.301697	277355.8125
404.272491	22457.869141
404.317291	282533.0
430.293213	26573.75
448.307495	4921814.0
449.310608	296001.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119989
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119989
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119989
SCANS=3094
54.332901	90666.59375
72.045197	446360.6875
74.019302	1065656.0
74.024498	31935980.0
74.0298	4802356.0
74.032402	1195270.0
75.028297	225369.90625
84.045502	176644.703125
94.468201	86193.710938
110.111801	90321.851562
112.985703	120272.796875
114.092796	170506.203125
120.653198	93503.703125
154.124603	129281.101562
279.489197	97908.046875
309.582886	97392.257812
355.2659	159309.703125
386.30899	168837.90625
402.301392	519409.1875
404.318115	575696.1875
410.945801	104572.203125
448.307495	8570526.0
449.310791	485571.8125
451.904999	108274.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119992
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119992
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119992
SCANS=3095
54.8671	124008.296875
62.438202	128055.203125
72.045601	311930.09375
72.0495	183713.296875
74.019302	991918.8125
74.024498	30274780.0
74.0298	4602738.0
74.032402	1103986.0
114.093002	160880.09375
154.123596	210249.703125
209.671799	150155.40625
402.302612	448770.8125
404.31781	578091.3125
448.307312	9531092.0
449.310608	534870.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119995
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119995
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119995
SCANS=3096
63.005199	96105.632812
65.683403	94955.101562
72.045502	215333.296875
72.0495	142972.09375
74.019402	576436.8125
74.024498	15008470.0
74.0298	2404847.0
74.032402	479383.1875
76.7071	98385.898438
84.045502	105383.796875
112.985603	275261.59375
273.785706	111681.0
402.3013	174437.5
404.319702	196856.296875
445.32901	105741.0
448.307312	4703176.0
449.311005	343670.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119997
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119997
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119997
SCANS=3097
58.990398	72366.59375
63.8675	59194.949219
68.995903	141289.09375
72.045799	71499.0
74.024498	4957443.0
74.0298	809947.625
74.032303	200481.09375
75.131699	72566.242188
83.957397	71282.0625
112.986	113234.296875
117.356598	74040.742188
129.412598	72765.40625
163.042892	86484.976562
197.115906	77040.546875
202.101593	254.490005
282.2388	69439.328125
365.473206	69451.570312
397.641998	77113.546875
448.307587	1219332.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006119999
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006119999
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006119999
SCANS=3098
53.472099	91593.03125
54.287498	104098.398438
56.341202	101378.0
57.513	116946.101562
72.045601	147855.09375
74.024498	32441410.0
74.0298	4761825.0
74.032303	1219289.0
75.028397	186122.90625
84.045303	456624.5
89.974998	89278.921875
95.050697	108787.0
160.143707	97131.007812
218.372803	102435.703125
290.213501	147779.09375
330.244385	169428.703125
383.838501	100404.398438
384.291107	184190.40625
386.306793	886033.6875
394.34079	111970.703125
448.307495	8814552.0
449.310913	667223.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120002
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120002
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120002
SCANS=3099
72.045799	200027.0
74.019402	1570787.0
74.024498	42942232.0
74.0298	6601553.0
74.032402	1485310.0
75.028397	219266.796875
84.045303	477247.90625
95.050301	235287.5
145.398605	146079.09375
150.493698	134854.203125
173.521103	795039.8125
198.939407	162380.90625
202.101593	252.929993
219.252197	172463.5
284.190796	180732.296875
330.243988	428747.09375
384.294312	338613.0
386.307587	898560.375
437.279785	154276.40625
448.307404	11789670.0
449.310394	1012349.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120004
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120004
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120004
SCANS=3100
50.2057	166828.296875
68.858299	170063.09375
72.050102	162593.09375
74.019302	1031323.0
74.024498	33016220.0
74.0298	4733884.0
74.032303	1317576.0
75.028503	178614.796875
76.486198	188655.796875
84.045197	590512.125
99.992302	150889.59375
102.000999	152833.5
107.342697	170438.09375
123.095596	153849.90625
173.523499	269091.1875
191.655502	167135.90625
330.245087	276152.8125
366.645905	153198.09375
386.306396	546146.875
402.690094	187196.40625
448.307495	8212900.0
449.311188	587390.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120006
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120006
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120006
SCANS=3101
60.798	163018.703125
74.024498	18712570.0
74.0298	2724301.0
74.032303	684834.125
84.0457	273755.8125
125.765503	131580.09375
147.974304	146137.0
152.534607	183915.203125
386.309601	334839.3125
448.307098	4487977.0
449.310486	356937.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120009
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120009
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120009
SCANS=3102
68.995697	79541.0
74.024498	7751594.0
74.0298	1072962.0
74.032303	306764.5
84.046097	95965.570312
112.986	151542.40625
140.065796	78612.75
144.266403	78237.953125
173.518097	436770.8125
202.101303	216.979996
365.016388	75988.601562
386.306488	159584.703125
436.55249	81310.242188
448.307404	1977688.0
449.315094	140172.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120012
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycodeoxycholic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120012
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120012
SCANS=3103
119.781403	67481.890625
124.947701	85918.539062
149.895401	86565.101562
163.207199	90687.523438
173.518097	1096152.0
202.101898	647.710022
364.356995	128977.0
386.307312	3875996.0
387.315002	186021.203125
404.31839	612354.375
430.299194	253146.703125
448.308014	823055.125
449.311615	967809.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120014
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120014
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120014
SCANS=3104
69.034401	175170.0
72.045303	960410.6875
74.024597	60990720.0
75.027901	449292.90625
84.045303	273818.3125
89.971901	132183.09375
103.1455	125696.601562
105.558998	130625.601562
114.092598	220930.59375
130.254501	121639.898438
154.122894	168669.59375
173.505493	285168.59375
201.071899	279423.90625
201.287704	370105.3125
202.874207	396892.1875
208.200806	125987.5
325.256287	257708.203125
331.648102	138633.09375
345.281006	188002.59375
355.264191	436226.8125
369.994202	170627.296875
371.259613	452606.5
384.292786	309050.8125
386.30719	388425.40625
402.301514	2040309.0
403.300812	185263.5
404.316986	2304897.0
405.320892	245597.5
421.226013	187774.0
434.030701	130954.398438
448.306885	53656700.0
449.309906	6942128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120017
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120017
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120017
SCANS=3105
72.045303	851850.875
74.024498	68056816.0
75.028	795029.875
75.032402	185871.203125
84.045502	262582.8125
114.092102	276251.8125
127.7519	164693.796875
154.122803	307106.5
201.071396	263286.5
201.289597	423475.8125
202.871506	440329.90625
247.170197	207102.296875
343.264709	201930.296875
353.25061	267101.5
355.263611	554946.5
371.258911	455896.6875
384.291901	414542.8125
386.308594	665777.625
400.284912	337658.6875
402.30191	2692173.0
403.299591	309256.09375
404.31781	2678384.0
421.221893	292045.1875
448.307312	56689240.0
449.310303	8162457.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120019
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120019
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120019
SCANS=3106
54.9767	169514.59375
61.4105	168348.59375
63.659901	179367.59375
65.640198	172260.0
72.045403	617341.625
74.024597	59311540.0
75.028198	434229.59375
84.045502	199498.09375
114.092796	227075.703125
154.122696	190356.0
167.282501	190606.90625
201.071594	335319.09375
201.291107	433988.0
202.870605	487906.59375
345.279114	384386.59375
355.264191	555200.8125
371.259094	471665.3125
383.149597	199554.5
384.290314	492949.8125
386.305206	424511.40625
400.286591	257544.203125
402.301514	2253989.0
404.316895	2678463.0
405.319305	315574.8125
421.040314	308053.3125
448.306885	54334140.0
449.309906	8787754.0
449.383789	193901.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120022
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120022
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120022
SCANS=3107
60.6068	160928.203125
61.141102	166022.203125
72.045197	594860.3125
74.024597	46297320.0
75.027901	402109.09375
102.2658	179320.796875
142.554504	168224.703125
145.921295	169552.0
147.931198	231981.40625
201.071304	340314.1875
201.2883	575998.875
202.8741	652492.1875
355.264496	453627.5
371.257996	343354.8125
375.365204	214048.796875
384.2901	324335.59375
386.308014	443660.09375
400.286896	279433.1875
402.301514	1855451.0
403.306488	267181.1875
404.3172	1860653.0
421.092194	200821.203125
448.307098	39086200.0
449.310211	5644828.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120024
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycodeoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120024
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120024
SCANS=3108
58.309601	157255.59375
62.985199	112782.203125
62.989399	130731.796875
72.040901	112917.5
72.045303	410660.40625
74.024597	34831860.0
75.028297	240592.296875
84.045403	173808.40625
85.069504	119454.0
103.180199	126439.5
118.059898	124836.703125
158.416199	137698.203125
201.070496	269071.09375
201.291306	297913.8125
202.871201	219052.203125
355.264404	367991.09375
371.25769	274850.5
384.290894	318052.59375
386.30661	205892.90625
388.487091	154127.59375
402.30191	1182836.0
403.302307	174566.90625
404.3172	1596544.0
448.307312	26094940.0
449.310303	3404866.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120026
PEPMASS=448.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycodeoxycholic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
INCHIAUX=WVULKSPCQVQLCU-BUXLTGKBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120026
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120026
SCANS=3109
201.071396	103292.703125
201.288193	252650.203125
202.873993	246939.09375
262.107697	66507.523438
355.266113	300791.8125
384.293091	128825.296875
386.308197	440031.40625
402.302887	1798069.0
404.318512	10251990.0
405.321899	257618.0
430.298004	1468771.0
448.308685	1096258.0
449.312012	16364950.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120028
PEPMASS=147.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cinnamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120028
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120028
SCANS=3110
61.988098	107369.796875
61.992199	20446.210938
67.033401	3714.379883
68.439903	4097.569824
71.722298	3698.280029
96.778397	3439.47998
100.926201	4717.509766
100.933502	3778.0
102.9319	13761.269531
147.044998	86869.226562
147.059204	6887.439941
163.657501	3299.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120030
PEPMASS=147.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cinnamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120030
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120030
SCANS=3111
54.5825	2937.560059
61.988098	114488.703125
61.992199	19838.029297
61.994202	4429.700195
62.244801	3250.98999
77.871399	3191.419922
81.589897	3407.0
100.9263	4559.47998
100.933701	5769.22998
101.924103	4319.660156
102.9319	13095.69043
111.474098	3452.199951
147.044907	88590.523438
161.164597	3637.459961
173.497299	8022.939941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120032
PEPMASS=147.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cinnamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120032
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120032
SCANS=3112
61.988098	144484.5
61.992199	28852.570312
62.896999	4408.790039
90.971497	4113.910156
102.931801	14841.700195
147.044907	99074.882812
147.059402	5053.279785
202.101807	250.720001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120035
PEPMASS=147.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cinnamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120035
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120035
SCANS=3113
61.9842	9997.389648
61.988098	271365.09375
61.992199	50937.589844
61.994202	10357.730469
68.492798	3147.610107
78.724403	3419.919922
100.933403	5609.169922
102.931801	14437.790039
136.1884	3140.469971
147.044998	80070.789062
147.059296	6829.47998
173.497299	6331.350098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120038
PEPMASS=147.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cinnamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120038
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120038
SCANS=3114
59.556	3473.080078
61.9842	17548.320312
61.988098	503876.3125
61.992199	94824.109375
61.994202	18462.310547
62.387402	3178.27002
98.07	3277.820068
102.931999	15765.44043
147.044907	69935.609375
177.181305	3302.949951
202.101898	274.899994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120040
PEPMASS=147.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cinnamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120040
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120040
SCANS=3115
61.988098	84187.890625
61.992199	16158.400391
92.785896	3532.419922
116.399803	3369.790039
163.311493	3808.560059
202.101898	404.929993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120043
PEPMASS=147.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cinnamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120043
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120043
SCANS=3116
57.323799	70083.453125
57.975601	164678.796875
64.476501	77068.828125
83.375603	76900.492188
87.008499	157952.203125
103.055	692453.375
115.994301	74325.023438
120.725197	72892.257812
126.611	77263.070312
146.908203	88709.226562
147.044907	4754125.0
173.505096	102271.398438
182.740707	76564.726562
201.070999	169521.0
201.292404	125566.796875
202.869797	125215.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120045
PEPMASS=147.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cinnamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120045
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120045
SCANS=3117
57.975601	168299.5
58.901199	65160.210938
67.619904	70876.632812
69.408997	80685.09375
78.998703	72367.382812
87.008499	121326.296875
101.039497	108419.796875
103.055099	1208195.0
147.044907	6866287.0
201.070999	119581.703125
201.291107	111127.796875
202.870499	127416.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120047
PEPMASS=147.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cinnamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120047
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120047
SCANS=3118
57.975498	154429.09375
62.181198	83588.34375
67.041801	109641.796875
103.055	1288349.0
112.344597	108907.898438
131.516205	97202.273438
147.044907	7848515.0
201.289597	228217.5
202.872604	256999.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120049
PEPMASS=147.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cinnamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120049
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120049
SCANS=3119
56.506699	110282.796875
57.975601	194560.296875
78.314796	127668.203125
92.414299	109752.703125
103.055099	1301509.0
103.397301	128073.101562
123.705299	105248.5
147.044907	8350520.0
175.914093	120774.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120051
PEPMASS=147.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cinnamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120051
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120051
SCANS=3120
51.254398	84548.046875
57.975498	115455.5
79.8526	98919.0
92.566002	89998.59375
103.055099	1075590.0
105.747398	102806.296875
115.6064	87244.210938
120.165901	80269.859375
137.971207	89161.25
142.344406	90816.757812
147.044907	6614267.0
176.596695	93485.148438
201.071503	171699.09375
201.289398	234852.796875
202.872894	245887.40625
206.536804	93746.390625
207.412201	99864.078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120053
PEPMASS=147.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cinnamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)/C=C/C(=O)O
INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120053
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120053
SCANS=3121
53.434502	80982.578125
57.565601	74212.53125
58.6796	78973.703125
61.039101	88423.640625
103.055199	2093293.0
126.9683	94224.867188
147.045105	564594.3125
154.673004	119926.398438
201.071106	185715.296875
201.291504	423784.09375
202.870605	440706.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120056
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tropic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CO)C(=O)O
INCHI=InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
INCHIAUX=JACRWUWPXAESPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120056
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120056
SCANS=3122
60.993198	154115.09375
69.124496	73083.820312
91.055099	2744099.0
91.062401	294388.1875
100.264603	78018.859375
101.040001	138732.796875
102.422501	78546.742188
117.034599	95379.921875
128.109299	79468.882812
135.044998	1638722.0
135.057404	139244.203125
165.056396	154488.296875
202.1017	251.550003
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120058
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tropic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CO)C(=O)O
INCHI=InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
INCHIAUX=JACRWUWPXAESPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120058
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120058
SCANS=3123
58.4627	4168.879883
135.045593	5821.279785
136.932297	29749.810547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120061
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tropic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CO)C(=O)O
INCHI=InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
INCHIAUX=JACRWUWPXAESPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120061
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120061
SCANS=3124
60.993099	456847.8125
69.8116	261472.59375
91.055199	5383243.0
101.039299	369787.90625
103.055199	2675468.0
116.312103	362720.40625
135.045197	2698879.0
173.485107	666035.875
201.071396	531490.875
201.290604	1077625.0
202.871506	1031727.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120064
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tropic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CO)C(=O)O
INCHI=InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
INCHIAUX=JACRWUWPXAESPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120064
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120064
SCANS=3125
72.306198	224405.09375
84.829903	264164.6875
91.055199	7040026.0
103.055397	974937.875
121.065804	2659818.0
124.060898	250824.40625
130.782806	249955.5
135.045105	15064790.0
136.067596	241201.703125
148.869095	288448.5
201.287399	1012344.0
202.874496	1029373.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120066
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tropic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CO)C(=O)O
INCHI=InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
INCHIAUX=JACRWUWPXAESPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120066
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120066
SCANS=3126
51.212299	236671.703125
52.716301	237945.796875
65.697403	250877.203125
68.238701	293712.40625
89.894897	302093.1875
91.054901	7127292.0
103.055	953681.3125
121.065697	2888402.0
135.044998	18635360.0
142.539795	253275.203125
143.025894	283126.90625
173.502899	405178.90625
201.070404	600231.375
201.287598	1130064.0
202.874207	1267832.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120069
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tropic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CO)C(=O)O
INCHI=InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
INCHIAUX=JACRWUWPXAESPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120069
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120069
SCANS=3127
50.938099	297945.40625
79.9589	259191.59375
81.443901	238060.796875
84.457001	251119.796875
91.049103	340912.0
91.054901	6412213.0
97.8843	377269.1875
103.054703	807497.125
121.056297	366264.8125
121.065697	2766315.0
135.044907	16207440.0
173.484802	568091.375
201.071198	740101.375
201.289093	1212082.0
202.873093	1202672.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120071
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tropic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CO)C(=O)O
INCHI=InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
INCHIAUX=JACRWUWPXAESPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120071
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120071
SCANS=3128
66.176201	278124.6875
91.055099	7156015.0
92.712601	279894.3125
103.055099	1087140.0
109.325203	332856.5
111.032997	320720.40625
121.065903	2742480.0
135.045197	16795070.0
201.069504	714174.125
201.288696	1313960.0
202.872894	1304314.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120073
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tropic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(CO)C(=O)O
INCHI=InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
INCHIAUX=JACRWUWPXAESPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120073
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120073
SCANS=3129
55.3283	235741.0
71.893501	244819.296875
91.055	5865364.0
103.054901	963806.0
121.065598	2525644.0
135.044998	13284170.0
201.071396	602990.0
201.290894	1283876.0
202.871201	1344246.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120076
PEPMASS=177.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Phenylvaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCCCC(=O)O
INCHI=InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
INCHIAUX=BYHDDXPKOZIZRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120076
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120076
SCANS=3130
92.995499	41580.878906
113.002998	6672.759766
118.965897	6038.850098
120.962402	4336.899902
140.134995	3937.090088
146.8992	4547.509766
146.962006	5184.779785
147.160797	3149.679932
147.579697	4003.48999
148.967499	6315.669922
159.081299	28371.669922
177.091995	167524.203125
177.111099	6813.350098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120078
PEPMASS=177.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Phenylvaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCCCC(=O)O
INCHI=InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
INCHIAUX=BYHDDXPKOZIZRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120078
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120078
SCANS=3131
51.1754	3536.98999
59.372898	3800.100098
89.933502	4016.179932
92.763901	3477.179932
92.995499	39037.179688
105.2136	4536.279785
113.002197	6768.879883
118.966301	7682.27002
120.962502	5106.279785
139.074097	3760.610107
144.658401	3606.300049
146.899902	4503.310059
146.962494	5064.939941
148.957108	5168.049805
159.081406	29125.939453
173.497803	10512.200195
177.091995	160201.40625
177.110992	5647.310059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120080
PEPMASS=177.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Phenylvaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCCCC(=O)O
INCHI=InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
INCHIAUX=BYHDDXPKOZIZRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120080
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120080
SCANS=3132
51.9739	3527.459961
66.114098	3892.719971
68.844398	3564.0
75.236504	3259.340088
92.995499	42949.769531
104.548401	3298.330078
104.556396	3132.889893
113.002098	9399.360352
113.011002	3163.48999
137.888	3366.959961
146.899002	6158.939941
146.962097	3645.310059
148.966507	5836.990234
159.081406	29432.900391
173.519897	5843.779785
175.0056	4077.699951
177.091995	151615.703125
177.110901	6044.299805
202.1017	257.170013
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120083
PEPMASS=177.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Phenylvaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCCCC(=O)O
INCHI=InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
INCHIAUX=BYHDDXPKOZIZRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120083
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120083
SCANS=3133
58.553902	3240.139893
92.995499	45660.988281
97.395599	3357.649902
113.002502	8814.55957
116.872398	3984.27002
118.966301	6015.390137
141.632996	3556.26001
146.899597	6963.660156
146.960602	5740.25
148.6241	3710.26001
148.955795	3591.919922
148.967606	5220.290039
159.081299	29349.220703
173.497498	8558.299805
177.092102	147675.796875
195.353394	3414.870117
202.101593	290.220001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120085
PEPMASS=177.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Phenylvaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCCCC(=O)O
INCHI=InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
INCHIAUX=BYHDDXPKOZIZRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120085
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120085
SCANS=3134
51.325199	3359.27002
55.497299	3224.350098
56.379601	4140.959961
62.4249	3349.800049
92.995499	44713.171875
93.452202	3503.590088
113.002502	8504.419922
116.928001	3599.810059
117.851997	3504.22998
118.9664	7186.319824
120.962196	5497.609863
120.970901	3438.449951
132.812698	3332.22998
159.081406	21012.519531
173.519806	8035.279785
177.091995	120968.898438
177.110596	5611.680176
197.899002	4540.879883
202.1017	217.110001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120088
PEPMASS=177.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Phenylvaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCCCC(=O)O
INCHI=InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
INCHIAUX=BYHDDXPKOZIZRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120088
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120088
SCANS=3135
60.518902	42114.511719
61.830002	48905.808594
92.995598	67978.226562
105.432701	41550.671875
113.678596	38696.019531
116.733902	37980.78125
129.070206	42396.929688
157.065994	69630.15625
159.081604	1775922.0
177.091995	8404640.0
201.070206	59447.910156
201.288605	134584.59375
202.873703	129633.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120091
PEPMASS=177.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Phenylvaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCCCC(=O)O
INCHI=InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
INCHIAUX=BYHDDXPKOZIZRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120091
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120091
SCANS=3136
53.667198	36911.078125
56.5816	45817.089844
60.0438	36129.609375
92.995796	86373.84375
141.240097	42576.128906
157.065201	60327.429688
159.081696	1567417.0
177.092102	6812075.0
201.290497	58514.441406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120093
PEPMASS=177.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Phenylvaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCCCC(=O)O
INCHI=InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
INCHIAUX=BYHDDXPKOZIZRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120093
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120093
SCANS=3137
70.464203	50120.070312
75.1306	58145.109375
83.753098	57343.71875
92.995796	103925.0
118.236397	55545.070312
129.071106	72225.257812
134.145203	66814.546875
157.065994	78899.070312
159.081604	2082586.0
159.768997	62217.128906
177.091995	9891791.0
201.071899	132612.59375
201.2901	109692.5
202.871597	100193.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120096
PEPMASS=177.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Phenylvaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCCCC(=O)O
INCHI=InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
INCHIAUX=BYHDDXPKOZIZRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120096
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120096
SCANS=3138
58.894901	36566.800781
58.8983	30992.580078
60.449001	33882.910156
70.319801	38684.128906
92.995697	180351.59375
113.001801	40108.128906
157.066101	55526.449219
159.081696	1176920.0
159.096695	66725.460938
177.092102	5426591.0
201.071396	41070.980469
201.2901	118106.101562
202.871796	105679.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120099
PEPMASS=177.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Phenylvaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCCCC(=O)O
INCHI=InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
INCHIAUX=BYHDDXPKOZIZRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120099
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120099
SCANS=3139
52.486198	46361.898438
53.121101	46195.179688
84.113998	42280.589844
88.232903	44903.128906
92.995499	173632.5
99.176804	50806.378906
104.802696	50858.039062
113.001801	62065.628906
157.065704	53498.789062
159.081604	1422968.0
177.091995	6118796.0
201.072693	73499.703125
201.290497	173951.796875
202.871597	172429.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120101
PEPMASS=177.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Phenylvaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCCCC(=O)O
INCHI=InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
INCHIAUX=BYHDDXPKOZIZRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120101
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120101
SCANS=3140
85.537201	6704.580078
92.151604	6029.689941
92.995598	30186.470703
102.248199	6821.680176
113.0019	70891.523438
126.143204	6987.02002
133.008301	77510.96875
144.268799	6989.930176
156.991898	14894.599609
159.081696	2419070.0
177.092102	114212.703125
201.072098	10472.910156
201.289993	26524.099609
202.872192	25828.859375
207.915604	7510.879883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120102
PEPMASS=177.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Phenylvaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCCCC(=O)O
INCHI=InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
INCHIAUX=BYHDDXPKOZIZRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120102
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120102
SCANS=3141
57.858799	5222.439941
73.849197	4674.220215
74.795998	5733.069824
92.995697	41899.078125
93.963402	5356.950195
113.001999	64204.320312
133.008301	68378.242188
156.991196	8397.849609
159.081696	2191681.0
173.485703	8581.589844
177.092102	125620.5
201.288895	12652.830078
202.873901	14779.469727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120104
PEPMASS=177.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Phenylvaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCCCC(=O)O
INCHI=InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
INCHIAUX=BYHDDXPKOZIZRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120104
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120104
SCANS=3142
51.572601	5418.779785
62.9888	7022.799805
92.995697	39387.78125
113.001999	79879.203125
133.008301	80001.539062
149.061905	6051.620117
156.991592	14412.480469
159.081696	1953283.0
177.091995	97563.84375
193.7742	5050.540039
201.070694	7513.069824
201.289001	12047.370117
202.8741	13977.860352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120106
PEPMASS=177.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Phenylvaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCCCC(=O)O
INCHI=InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
INCHIAUX=BYHDDXPKOZIZRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120106
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120106
SCANS=3143
57.678799	4339.790039
62.988701	8345.75
88.869102	5249.950195
92.995697	34504.050781
93.388	5385.410156
112.104202	4468.5
113.001999	72515.882812
132.997604	7061.689941
133.008408	86447.296875
141.070694	6191.149902
149.061493	7040.799805
156.992294	14975.700195
158.529205	5926.069824
159.081696	1996045.0
177.092102	114122.898438
201.070801	12785.910156
201.289307	23857.410156
202.872406	25979.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120108
PEPMASS=177.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Phenylvaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCCCC(=O)O
INCHI=InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
INCHIAUX=BYHDDXPKOZIZRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120108
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120108
SCANS=3144
73.0355	4948.089844
79.590599	4823.640137
92.995697	38007.25
107.871803	4904.819824
113.001999	73522.632812
133.008301	94510.320312
140.943604	3962.350098
141.070099	5451.149902
141.818604	5215.850098
156.992004	14941.950195
159.081604	1870843.0
177.092102	102043.796875
198.294693	4554.310059
198.981995	4458.930176
201.072693	8055.290039
201.287094	17004.289062
202.875305	18613.619141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120110
PEPMASS=238.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salbutamol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120110
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120110
SCANS=3145
62.418201	3198.100098
75.325798	3444.629883
91.055496	4441.759766
102.957001	4537.27002
103.491096	3971.709961
106.042198	260959.90625
106.051201	23095.039062
106.055298	10022.879883
107.050102	10353.679688
116.0504	10176.900391
118.043098	4178.540039
119.050102	38561.929688
123.045998	4777.27002
131.038895	3963.389893
132.045395	7716.140137
133.053101	36673.289062
134.037201	127530.5
134.061493	18042.259766
136.052902	57044.238281
144.045197	22985.470703
145.053207	24180.960938
160.0401	49997.839844
160.076599	15684.459961
161.048203	62187.558594
162.055801	20539.230469
163.063705	302854.0
174.128998	29356.189453
187.100296	39268.988281
190.123505	551291.375
190.145004	23045.480469
190.154007	16892.400391
192.139603	4171.629883
202.104095	3939.76001
218.118698	866212.625
218.144501	31346.75
218.155106	22880.859375
220.134399	992270.875
220.1604	38145.449219
220.171097	29552.060547
236.128799	6696.540039
238.144806	661207.6875
238.174301	23634.539062
238.187302	19528.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120112
PEPMASS=238.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salbutamol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120112
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120112
SCANS=3146
91.055397	10357.889648
93.034698	7905.5
106.042198	431454.8125
106.051201	37486.378906
106.055298	18384.679688
107.050201	16413.800781
116.050598	14854.950195
117.034599	5031.529785
119.050003	73071.09375
132.046097	11299.769531
133.053207	58842.5
134.037201	216436.5
134.061707	23365.279297
136.052994	78116.3125
144.045395	33924.539062
144.361694	4697.839844
145.053299	41615.769531
147.045502	10009.389648
160.040207	90119.992188
160.076599	26298.550781
161.048096	98625.6875
162.056107	28993.720703
163.063705	437120.8125
163.080795	21615.740234
174.128799	45559.039062
176.476395	5135.279785
187.100296	52891.351562
190.123596	853990.625
190.154205	26330.619141
198.771805	6430.029785
202.123596	103155.0
218.118805	1341096.0
218.144699	47152.070312
218.155304	38820.46875
220.134399	1656287.0
220.160294	62411.921875
220.171295	51528.320312
236.128799	18034.089844
238.144897	1035671.0
238.187607	30622.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120114
PEPMASS=238.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salbutamol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120114
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120114
SCANS=3147
77.420502	9636.969727
91.055397	20256.330078
102.510803	10361.80957
102.518799	9727.230469
106.042198	505026.0
106.051201	45838.839844
107.050598	20462.210938
116.0513	12187.540039
119.050003	69359.3125
120.590897	9997.519531
122.493202	10698.209961
132.046204	17001.490234
133.053101	78276.34375
134.037201	259182.796875
134.061401	23494.669922
136.052902	119097.203125
144.045105	44046.320312
144.056305	12445.69043
145.053101	57312.238281
154.615494	12252.179688
160.040298	110165.398438
160.076599	23731.859375
161.048004	143895.59375
162.056107	33267.269531
163.063705	567489.3125
173.517807	33910.578125
174.128799	63971.539062
187.100204	56847.621094
190.123596	988914.875
190.144897	40560.039062
190.154205	32775.789062
202.123596	116423.101562
218.118805	1571964.0
218.144699	59028.988281
218.155594	44738.410156
220.134399	1859780.0
220.1604	66599.882812
220.171204	55572.328125
238.144806	1212722.0
238.187195	35170.730469
238.680801	10918.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120116
PEPMASS=238.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salbutamol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120116
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120116
SCANS=3148
89.606598	10949.200195
99.2845	11180.049805
106.042198	397332.6875
107.0504	19014.519531
116.051102	14638.830078
119.050003	57268.960938
133.052994	62492.761719
134.037201	208067.203125
134.061798	18338.939453
136.052795	79654.328125
144.045105	47574.078125
145.052994	36756.320312
147.246094	11262.099609
160.040405	77082.15625
160.077499	25059.330078
161.048096	98560.59375
162.055603	30745.630859
163.063705	400032.3125
166.909897	11663.200195
174.128799	45174.921875
187.100204	65219.390625
190.123596	771993.1875
190.145401	37761.710938
202.101807	222.149994
202.123703	113155.796875
211.750595	12119.370117
218.118805	1220522.0
218.144394	42802.128906
220.134399	1731588.0
220.160095	69290.84375
220.171402	51979.550781
238.144806	1173086.0
238.186798	31359.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120119
PEPMASS=238.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salbutamol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120119
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120119
SCANS=3149
94.723297	8693.30957
94.977997	7593.52002
106.042198	226314.296875
106.051102	18562.990234
107.050697	11325.629883
116.0504	9618.519531
119.050102	34408.371094
123.474899	7940.819824
131.358307	8121.330078
133.052994	32330.480469
134.037094	120916.796875
134.061996	10293.030273
136.053101	52506.859375
144.045898	10569.089844
145.053406	29205.289062
160.040207	37289.980469
160.077103	8445.219727
161.048004	49040.460938
162.056198	19419.960938
163.063797	281594.40625
173.495804	19099.230469
174.127899	27342.130859
187.100403	36300.449219
190.123596	534156.125
202.101807	275.570007
202.123398	72853.382812
202.160095	8311.740234
218.118698	844889.125
218.144699	32507.269531
220.134399	880049.875
220.159805	31746.099609
220.1716	26887.830078
236.129196	8310.139648
238.144806	565421.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120121
PEPMASS=238.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salbutamol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120121
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120121
SCANS=3150
51.342098	326233.8125
63.983601	356803.3125
78.679604	358577.3125
91.055603	754890.3125
106.042503	37552100.0
107.050102	1105884.0
116.050598	833146.125
119.050201	5101679.0
119.059196	589936.125
119.733101	415030.0
123.045097	562679.625
132.045502	759079.875
133.053497	3912788.0
134.037399	13862100.0
134.061401	1457227.0
136.053101	5177347.0
144.045593	1694363.0
145.053299	3281022.0
146.060699	443018.0
160.040604	4957085.0
160.076706	1530025.0
161.048401	4931679.0
162.056305	1738958.0
163.063995	29098200.0
174.128693	2641362.0
187.100098	4185233.0
190.123703	66930752.0
191.126907	384161.59375
192.137695	451361.3125
201.072098	573694.6875
201.290497	1114031.0
202.123993	9912984.0
202.872498	993031.625
213.756302	336652.3125
218.118698	109217200.0
219.121902	753669.8125
220.134094	110966200.0
221.137695	1270179.0
236.128601	1372022.0
238.144699	57677928.0
239.147598	571031.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120123
PEPMASS=238.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salbutamol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120123
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120123
SCANS=3151
106.042503	35790320.0
107.0504	705010.8125
116.050102	715800.0
119.050301	5073095.0
132.045197	584859.8125
133.053406	2944528.0
134.037506	12192110.0
134.061096	943485.875
136.053207	4923154.0
137.740707	456258.09375
144.0457	1861964.0
145.053101	2012238.0
160.040497	5014779.0
160.076706	1254600.0
161.048492	4816827.0
162.056	1892527.0
163.064102	24802700.0
174.128906	2596397.0
187.100403	2910586.0
190.123703	57747360.0
201.071304	801827.125
202.872894	622989.6875
218.118698	102545296.0
219.122803	732821.8125
220.134201	120495504.0
221.136398	727007.625
236.128799	1185174.0
238.144699	60258980.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120124
PEPMASS=238.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salbutamol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120124
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120124
SCANS=3152
69.741402	523710.6875
83.801399	531181.8125
91.055702	630710.125
106.042503	36775680.0
107.050301	1073252.0
116.0504	948775.3125
117.057701	735960.3125
119.050301	4816027.0
133.053207	2908800.0
134.037506	12596820.0
134.061096	1301399.0
136.052994	5749355.0
144.045197	2033247.0
145.053101	2934553.0
160.040497	5092277.0
160.077499	1060371.0
161.048492	5579479.0
162.056396	1670685.0
163.063995	31543590.0
174.128799	2943596.0
185.5383	530767.3125
187.100098	3451872.0
190.123703	68838192.0
201.288803	1286251.0
202.872604	1470740.0
218.118698	118804000.0
219.012802	523879.1875
219.121399	863124.1875
220.134094	120424800.0
231.784897	502663.90625
236.129395	1041046.0
238.144699	60747500.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120126
PEPMASS=238.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salbutamol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120126
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120126
SCANS=3153
72.954102	418828.3125
84.846603	441871.59375
89.972099	518855.0
91.055496	885892.3125
106.042297	32584490.0
107.050301	976332.8125
116.050697	1005114.0
117.0588	468115.90625
119.050003	4202403.0
119.737	417350.8125
127.452904	520538.90625
132.045898	557387.125
133.053101	3494710.0
134.037292	11309310.0
134.061203	626881.875
136.053101	4521404.0
140.290497	465616.40625
144.045197	1539102.0
145.052994	2119772.0
160.040405	4931287.0
160.076904	1026953.0
161.048096	4592622.0
162.055695	1354982.0
163.063904	26011340.0
174.128403	2622678.0
187.099899	3512649.0
190.123703	60822520.0
201.071396	848728.125
201.288498	1523202.0
202.123306	14327870.0
202.874695	1489261.0
218.118607	101239600.0
219.123001	606570.625
220.134201	104668304.0
221.135498	719101.625
236.129303	1369955.0
238.144806	52932360.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120128
PEPMASS=238.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salbutamol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120128
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120128
SCANS=3154
50.190102	421403.8125
63.001999	483828.6875
69.502701	382433.5
72.651398	390959.3125
91.693497	373954.3125
92.097603	400152.6875
104.130501	354005.59375
106.042503	20467290.0
107.050201	438102.59375
118.042503	484904.59375
119.050301	3114616.0
133.053299	2045022.0
134.037506	6880530.0
134.061096	642795.625
136.053299	3067459.0
144.045395	1331843.0
145.053299	1702619.0
146.869904	404770.3125
160.040497	2060695.0
160.076508	559695.0
161.048599	3083432.0
162.056107	731841.0
163.063995	20360730.0
164.068405	389160.0
174.128998	1955024.0
187.100403	2068275.0
190.123703	39732320.0
201.070297	648581.0
201.2883	1828116.0
202.8741	1744644.0
206.317398	390549.8125
218.118698	70762144.0
219.122101	907814.6875
220.134201	73874040.0
221.136902	609038.5
238.144699	37278592.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120130
PEPMASS=238.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salbutamol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120130
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120130
SCANS=3155
62.942101	327992.90625
63.832199	306541.6875
104.168602	310160.3125
105.055603	311825.3125
142.338806	336439.5
163.064194	1616710.0
201.291107	949246.125
202.872192	754549.5
214.790695	384785.6875
218.118607	37580640.0
219.238098	686265.375
220.134201	464147712.0
221.035095	739993.0
221.137405	6255450.0
238.573807	361337.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120132
PEPMASS=238.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salbutamol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120132
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120132
SCANS=3156
84.810799	408408.6875
119.059196	435657.3125
119.292397	451537.40625
163.064301	1152346.0
201.071304	883950.5
201.2883	2886251.0
202.873795	2515814.0
218.118698	41050980.0
219.234604	1597773.0
220.134094	517577792.0
221.038193	1533932.0
221.1371	5186690.0
225.824005	497649.1875
232.131195	495263.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120134
PEPMASS=238.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salbutamol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
INCHI=InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
INCHIAUX=NDAUXUAQIAJITI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120134
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120134
SCANS=3157
79.365196	508116.8125
83.821297	502202.6875
163.064102	1303675.0
169.2892	536318.125
173.484802	641884.875
198.0103	632491.3125
201.070602	1406252.0
201.2901	2687662.0
202.871994	2811231.0
218.118698	29297480.0
219.123093	603493.0
219.236801	836290.625
220.134094	392454208.0
221.137207	4691743.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120136
PEPMASS=407.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120136
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120136
SCANS=3158
53.9594	6864.970215
57.034302	20863.910156
61.9884	8881.950195
69.034302	123896.703125
69.039101	20251.509766
71.050201	10277.179688
83.050201	14131.349609
95.050003	146462.796875
95.057503	11648.389648
97.065804	27177.769531
105.07	10217.44043
109.0662	8070.600098
123.081497	32485.019531
125.097	8801.679688
139.113297	7443.560059
146.218201	7999.390137
146.238297	11664.099609
147.376297	6581.459961
148.358002	5473.600098
149.097702	7789.299805
191.144608	7353.240234
193.159698	34624.261719
195.175201	56453.761719
202.101898	257.720001
203.145706	9924.639648
205.160004	41528.648438
207.175293	35049.011719
215.144394	26500.830078
217.159805	29233.050781
221.191696	8824.879883
223.170502	9291.400391
230.138702	6219.220215
231.175598	20975.939453
233.190994	59254.011719
249.186203	26861.330078
251.201904	77077.648438
271.207489	22276.320312
287.202209	19789.199219
289.21759	159854.59375
297.222595	7083.589844
303.700989	8169.77002
309.224609	12733.379883
323.238708	16356.849609
325.253906	59106.988281
327.270508	21630.109375
341.248901	31500.480469
343.264709	193327.0
344.269409	11664.94043
345.279999	54829.578125
353.248199	24415.009766
363.291595	48136.21875
371.261414	10987.679688
389.270691	14781.089844
407.280609	2031520.0
408.284088	131525.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120138
PEPMASS=407.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cholic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120138
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120138
SCANS=3159
138.319595	6687.220215
140.082306	6953.22998
157.945404	6494.569824
173.502396	11234.240234
193.159698	69241.46875
195.175705	30431.650391
201.291306	13569.070312
202.870605	19608.949219
203.143707	11458.30957
205.159897	69018.273438
207.175201	41409.960938
215.143295	16604.75
217.159805	35391.898438
223.170593	14161.830078
231.175705	31546.720703
231.211594	9577.959961
233.191101	103944.703125
241.161194	25076.900391
243.174606	13439.040039
249.186203	96536.617188
251.201904	671891.875
259.169891	12735.94043
269.191193	23805.310547
271.207214	22066.589844
271.241211	8750.370117
283.244995	18565.789062
287.203003	14369.459961
287.239594	24200.439453
289.217896	1433599.0
291.233704	14608.879883
297.222412	20681.609375
298.517914	9153.129883
299.240204	27589.789062
309.222992	42383.910156
309.258087	10043.320312
311.24231	21589.830078
313.255005	13244.530273
315.231903	20875.310547
315.270111	43391.070312
323.238708	141603.0
325.254608	808197.625
327.270203	1042486.0
333.2229	48344.730469
333.282013	17529.779297
335.239105	72373.882812
337.220093	11835.339844
341.249695	394337.6875
341.520996	9077.44043
343.265198	6698000.0
345.020996	11884.929688
345.281006	1257925.0
351.234314	109908.796875
353.25	1304977.0
361.275909	165468.296875
363.291809	5241575.0
365.297607	12772.410156
369.244507	70885.476562
371.260498	766721.375
379.288208	12855.570312
387.255707	107878.703125
389.271301	462390.3125
405.26651	92557.140625
407.282104	7227008.0
408.285187	5591493.0
410.558197	10494.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120140
PEPMASS=407.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cholic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120140
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120140
SCANS=3160
108.223999	5094.859863
193.159698	76355.882812
195.175705	40004.550781
201.071899	15472.44043
203.144897	11478.040039
205.159897	63091.261719
207.175598	30687.519531
215.1436	15714.610352
217.160797	22896.050781
231.175507	34848.878906
233.190994	88178.953125
241.161499	17462.199219
243.175705	15006.269531
249.186096	91505.257812
251.201904	642316.6875
259.169006	11600.5
269.192291	13435.910156
271.206696	28366.970703
283.243988	34308.039062
287.238708	19231.160156
289.217896	1374632.0
297.2229	21211.710938
299.239014	34202.578125
309.223602	35894.910156
309.258911	10532.669922
311.240906	14363.320312
313.25061	14999.230469
315.233307	21965.679688
315.271088	44007.570312
317.283813	13309.80957
318.19931	16853.419922
323.238708	140443.90625
325.254608	806448.375
327.270294	985963.125
333.223694	36562.960938
333.280304	15496.839844
335.2388	66440.203125
337.218903	8912.580078
341.249786	374144.90625
343.265289	6348247.0
345.281006	1388588.0
345.317108	26530.25
351.234009	122973.0
353.25	1267125.0
361.276215	218714.40625
363.291809	4792622.0
365.297607	13464.80957
369.245087	52217.460938
371.260498	710046.5
379.287109	21815.539062
387.255493	93825.0625
389.271301	478925.0
405.266388	97788.601562
407.282013	6531966.0
408.285187	5081623.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120142
PEPMASS=407.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cholic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120142
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120142
SCANS=3161
145.677307	9010.530273
172.661896	7933.910156
193.159698	93444.90625
195.175507	46943.050781
201.286499	28220.730469
202.873199	16657.580078
203.144394	17061.529297
205.160004	81682.882812
207.175293	39399.800781
215.143204	10784.150391
216.694107	8915.269531
217.159897	35055.578125
221.190994	9019.629883
231.175903	36606.980469
233.191193	112224.203125
241.160095	17192.210938
243.173996	15608.620117
249.186096	99186.132812
251.201904	811392.125
259.169495	9716.650391
261.185211	11050.620117
269.1922	29659.599609
271.208008	28562.089844
273.223511	11374.700195
283.244598	23141.880859
287.201813	12594.120117
287.238708	29705.080078
289.217896	1630527.0
291.233398	15705.879883
297.221893	25512.869141
299.238708	52040.03125
301.217407	11709.30957
309.223389	55034.628906
311.241302	15246.049805
313.256592	15255.259766
315.233185	31553.009766
315.270294	47256.988281
317.286194	26555.109375
318.198608	12023.040039
319.205811	11796.740234
323.238708	177412.09375
325.254486	999743.3125
327.270203	1179590.0
333.223907	37987.070312
333.280701	30334.710938
335.238892	77033.101562
337.218597	14236.219727
341.249695	424801.59375
341.515411	12943.620117
343.265198	7429512.0
345.028503	13832.169922
345.281006	1669807.0
350.108887	9932.280273
351.234314	142768.5
353.249908	1479053.0
361.276306	271020.09375
363.291809	5270701.0
365.29541	10658.129883
369.244904	64586.75
371.260498	877375.8125
379.289215	21639.380859
381.30249	26383.380859
387.255798	124643.101562
389.27121	552750.625
405.019287	20917.710938
405.266205	87319.65625
406.018585	11352.30957
407.282013	9849340.0
408.285187	6351242.0
409.561707	21380.199219
410.578613	12553.639648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120144
PEPMASS=435.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phloridzin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120144
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120144
SCANS=3162
57.034302	81742.523438
57.037899	18805.789062
58.917999	9086.330078
59.013901	18563.699219
59.0168	8701.839844
65.003197	52402.859375
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81.040398	82695.828125
82.038002	10504.209961
83.013702	273189.40625
83.019997	37236.839844
86.493301	8052.509766
93.034401	567544.375
93.041801	58627.25
94.0383	14157.570312
95.013603	30195.439453
95.050102	50610.609375
97.0299	10001.790039
99.044998	23267.859375
107.013603	67200.796875
107.022903	16158.070312
107.0504	14089.839844
108.022598	10073.519531
109.029701	9583.200195
110.597099	8131.919922
111.045097	31177.919922
119.050102	789070.8125
119.060799	62511.210938
121.030602	15380.830078
123.044998	2546560.0
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123.060799	90208.34375
124.017197	14469.889648
124.047997	35575.839844
125.0243	1244050.0
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125.040604	39108.339844
126.028099	22214.599609
135.044998	122097.398438
137.024506	34946.53125
139.0401	24111.439453
145.066895	17182.880859
146.247192	11016.25
147.045105	26122.179688
149.024307	184872.703125
151.003601	249666.796875
151.018402	12706.509766
151.040604	15441.230469
152.011902	18832.279297
153.019302	10711.25
161.024704	10992.05957
163.040497	21943.980469
164.012802	9742.780273
165.056107	30856.650391
166.0271	31229.580078
167.034897	7050006.0
167.052505	332053.6875
167.059402	236454.796875
168.038406	136755.703125
168.055801	9522.429688
169.065903	38467.921875
171.046204	21429.169922
175.385193	9263.589844
179.035004	786480.625
179.054306	35436.179688
180.040207	17809.369141
185.060898	11593.799805
187.076508	49651.390625
189.055603	155882.703125
191.034897	76449.046875
211.076904	37146.039062
229.087204	63855.519531
252.050705	8527.450195
255.066696	55878.601562
261.959808	8192.849609
269.082214	10606.540039
273.077087	6126129.0
273.129608	168207.0
274.080505	254819.40625
297.077087	27844.109375
315.089294	21171.439453
435.129913	39557.921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120146
PEPMASS=435.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phloridzin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120146
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120146
SCANS=3163
57.034401	72550.171875
57.037899	18228.890625
57.743301	8502.759766
59.013699	27123.589844
63.023998	8619.589844
65.003098	44516.191406
66.968102	7568.140137
72.539902	8422.120117
72.967903	8323.780273
81.034302	608729.375
81.040398	79941.382812
83.013702	221813.5
83.019798	24331.25
93.034401	529790.3125
93.041801	56480.929688
94.037804	8644.519531
95.014297	15818.650391
95.049896	33769.960938
99.045097	22859.310547
107.013603	64168.25
107.050697	10940.830078
111.045403	17571.900391
119.050003	711208.125
119.060699	54390.339844
119.065598	23089.169922
120.053299	10616.25
121.030098	17529.339844
122.037498	9298.339844
123.044998	2320360.0
123.056198	169431.703125
123.060799	80908.132812
124.016998	15100.860352
124.048302	39488.128906
125.0242	1217957.0
125.035599	90025.851562
125.040604	42045.070312
126.028603	14849.530273
135.045105	115629.5
137.024307	21674.080078
139.039902	31383.550781
145.066406	14587.769531
146.241501	11656.629883
147.044998	22860.25
149.0242	163385.296875
151.003494	231952.90625
151.018097	13182.700195
152.011002	18378.220703
163.039597	34649.640625
163.077499	10094.44043
164.011398	8691.070312
165.055099	43278.980469
166.026993	23143.519531
167.034897	7296919.0
167.052399	350979.3125
167.059402	246797.09375
168.0383	148906.40625
168.055801	13506.919922
168.1633	8811.160156
169.065994	28085.349609
171.0457	19199.019531
174.849594	9724.849609
179.034897	769363.375
179.054199	31842.849609
180.038803	17256.679688
185.061096	13502.129883
187.076096	45102.640625
189.055603	154517.40625
190.028503	13696.759766
191.035004	97294.5625
211.0755	37005.648438
229.087296	67864.726562
255.066498	45392.800781
273.076996	6115915.0
273.129608	172050.40625
274.080414	221143.59375
291.964691	7879.790039
297.077393	29190.759766
315.09021	22550.900391
435.13089	35127.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120148
PEPMASS=435.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phloridzin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120148
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120148
SCANS=3164
57.034401	64915.640625
58.049599	9701.519531
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63.0242	12783.5
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82.0382	12006.889648
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107.013702	78739.65625
108.022301	10467.019531
109.029198	11289.589844
111.045303	24652.960938
119.050102	699503.375
119.060799	49525.539062
120.053902	19408.369141
121.029404	13483.160156
122.037498	17467.410156
123.044998	2309045.0
123.056198	165713.296875
123.060799	82384.476562
124.017502	9942.790039
124.0485	41491.949219
125.0243	1288729.0
125.035698	91744.96875
125.040703	46408.429688
126.028099	14458.950195
135.045105	117204.296875
135.057495	10417.009766
137.024399	25601.160156
138.030701	9002.169922
139.041	15803.969727
145.066406	17143.810547
146.222397	15478.0
147.045593	19830.839844
149.024307	166662.203125
151.003601	236176.796875
151.040405	13236.259766
161.024704	15769.679688
163.039902	23736.609375
163.077805	8043.370117
164.012207	11196.660156
165.019302	10350.540039
165.055496	26042.470703
166.0271	33532.710938
166.042297	8283.25
167.034897	6679142.0
167.052505	309865.1875
167.059494	234751.59375
168.038406	137994.40625
169.065994	23962.679688
171.045502	22714.919922
179.035095	719017.8125
179.054398	29283.970703
179.062103	24733.400391
180.039505	17531.449219
185.060593	15729.030273
185.159698	8093.129883
187.076508	38016.808594
189.055695	144862.296875
190.028793	16773.410156
191.035004	74979.953125
211.076797	34711.980469
229.087494	66866.992188
255.066498	41423.261719
273.077087	6090910.0
273.129608	169179.296875
274.080597	256847.796875
297.077698	22425.310547
315.0896	14563.44043
345.129486	9187.519531
387.155212	8365.879883
435.13031	40119.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120150
PEPMASS=435.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phloridzin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120150
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120150
SCANS=3165
57.034302	64862.949219
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81.034302	548567.625
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83.019897	28703.529297
93.034401	455903.59375
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95.013802	24541.269531
95.050003	38948.628906
97.466202	8925.879883
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107.013603	62216.820312
107.0504	10659.849609
108.021797	14124.230469
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119.050102	668455.8125
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120.0541	13583.05957
121.029999	9843.80957
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123.060898	75590.226562
124.016502	9194.30957
124.0485	36600.019531
125.0243	1126702.0
125.035599	85856.703125
125.040703	41567.789062
126.028297	14208.419922
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137.0242	15358.139648
139.0401	23934.570312
145.066895	13324.469727
147.044907	23928.220703
149.0242	163633.90625
151.003601	206758.0
151.018402	14558.240234
152.0112	8813.549805
160.068298	7906.0
161.025208	10302.679688
163.039902	26280.160156
163.077194	12280.370117
164.011398	10240.709961
165.056107	22290.720703
166.027802	20480.0
167.034897	6332367.0
167.052399	325109.8125
167.059494	216471.0
168.0383	137660.40625
169.066101	29081.400391
171.045395	9628.139648
179.035004	708906.0
179.054398	34384.671875
180.039703	13764.5
185.062195	11756.089844
187.076508	32830.089844
189.055695	143044.296875
190.027695	12214.709961
191.035004	81312.398438
211.076401	32731.650391
229.086807	76159.453125
255.066406	36012.960938
273.077087	5756057.0
273.113403	178282.796875
273.129608	153662.90625
274.080597	233884.796875
297.077911	22906.150391
315.089111	21059.779297
398.686707	9364.709961
435.1297	34956.921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120151
PEPMASS=435.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phloridzin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120151
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120151
SCANS=3166
57.034302	55495.769531
65.003197	33496.859375
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81.040398	57116.640625
83.013702	167319.296875
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87.305397	7928.339844
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125.035698	70267.65625
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130.021393	8452.480469
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145.066498	15174.959961
146.225494	13280.780273
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149.0242	129629.5
151.003601	172352.5
161.025497	10631.070312
163.040604	16732.330078
165.055801	27368.650391
166.029007	16337.490234
167.034897	5432571.0
167.052399	270692.5
167.059494	187147.203125
168.038193	108699.101562
169.066299	19151.810547
171.045197	17406.720703
173.518997	11462.580078
179.035004	578451.0
179.053696	28530.490234
180.039703	9968.679688
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187.076401	34796.890625
189.055603	110042.703125
190.027298	12334.75
191.035004	64704.839844
211.077805	20361.480469
229.087402	49565.179688
236.595398	9518.839844
255.066101	32555.589844
273.076996	4543222.0
273.129608	123688.0
274.080505	182196.203125
297.080109	12979.209961
300.40271	8691.599609
315.088715	13664.730469
435.130707	33668.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120153
PEPMASS=435.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phloridzin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120153
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120153
SCANS=3167
119.051804	2490.659912
123.0457	4356.200195
125.024399	14052.549805
149.024506	8768.719727
167.034897	287891.40625
167.052399	16086.30957
173.517502	7367.839844
179.035706	14439.870117
191.036194	7196.450195
202.101395	357.040009
237.144806	3839.350098
251.057495	7294.890137
273.076996	13925670.0
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273.129608	393664.59375
274.080597	486859.59375
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297.077209	74400.148438
315.088501	30722.390625
339.088806	7549.290039
417.116394	5486.209961
436.134613	49685.371094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120155
PEPMASS=435.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phloridzin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120155
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120155
SCANS=3168
125.024902	17325.339844
149.025101	14596.379883
167.034897	345025.3125
167.051895	19645.330078
168.039001	13222.160156
179.035294	25142.240234
191.037506	14357.209961
202.101593	392.709991
238.488297	7641.950195
251.057007	9844.700195
273.076904	22635400.0
273.113312	754529.8125
273.129608	632799.125
274.080505	836400.125
284.568695	8919.330078
297.077209	106392.796875
315.087799	54985.429688
327.091492	11292.709961
339.087311	18528.390625
414.857208	9321.929688
417.119812	14340.05957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120157
PEPMASS=435.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phloridzin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120157
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120157
SCANS=3169
165.706802	7331.259766
167.034897	100379.398438
179.036804	9565.910156
202.101807	556.119995
224.382004	8709.75
248.956299	8360.769531
273.076996	12485350.0
273.113312	405564.1875
273.129608	348006.3125
274.080505	501089.0
274.115112	14327.030273
297.077087	54385.839844
315.088409	16651.179688
320.1008	8788.580078
339.087585	9646.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120159
PEPMASS=435.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phloridzin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120159
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120159
SCANS=3170
114.147102	6105.720215
115.100304	5601.089844
156.167206	6981.509766
160.781494	7212.350098
167.0354	15869.969727
173.517395	14194.679688
198.7995	7799.930176
202.102005	578.159973
273.077087	2531180.0
273.129913	76625.523438
274.080597	84276.609375
295.362915	9724.580078
297.077606	8651.900391
315.089203	8579.450195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120161
PEPMASS=435.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phloridzin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120161
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120161
SCANS=3171
119.537903	4023.310059
160.152405	3055.459961
202.102295	591.580017
202.338593	3136.209961
236.738098	3218.959961
273.077087	413041.5
273.129211	10850.299805
274.080688	15145.709961
304.91449	9051.990234
367.911896	6492.109863
396.716614	3895.310059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120163
PEPMASS=435.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phloridzin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120163
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120163
SCANS=3172
53.967999	7448.890137
55.162701	7532.850098
57.034401	117853.796875
59.013599	37353.871094
61.9883	11291.719727
63.023998	10854.330078
64.219704	6817.350098
64.648003	7751.430176
65.003197	60301.730469
68.998299	15594.070312
69.034401	14376.69043
69.062599	7588.009766
71.013603	7887.25
79.055298	9261.629883
81.034302	1066761.0
82.038002	20954.0
83.013702	372947.0
93.034302	847005.0
94.037697	20084.980469
95.013802	26904.589844
95.050003	81486.523438
97.029198	8937.780273
99.044899	52717.128906
102.125999	8513.219727
105.034401	9778.299805
107.013702	109528.5
107.050301	12076.549805
108.022202	11995.80957
109.029198	13696.660156
111.045097	35427.46875
119.050102	1120051.0
120.053497	23247.210938
121.029099	18579.289062
122.037498	20613.939453
123.045097	3638524.0
124.016701	12544.099609
124.0485	92756.421875
125.0243	1956148.0
126.027603	40339.210938
135.045105	180645.796875
137.024597	40528.140625
138.0327	11688.269531
139.039795	31528.589844
145.0298	11713.110352
145.065903	29306.689453
147.044998	41539.480469
149.024307	262884.40625
151.003601	336179.40625
151.040207	16241.070312
152.010895	29159.0
153.020096	11988.339844
161.024994	8487.820312
163.039993	45825.621094
163.076294	22551.679688
164.010895	13233.599609
165.020203	10184.780273
165.055603	41363.101562
166.026993	42439.441406
166.4422	12060.349609
167.034897	11331120.0
168.0383	352203.40625
169.065704	51025.558594
169.877106	8375.969727
171.044998	39892.679688
172.053696	9024.889648
179.034897	1256187.0
180.038406	39967.921875
181.049896	10410.259766
185.061096	14934.709961
187.076294	79844.046875
189.055603	246540.0
190.027695	19890.359375
191.034897	145405.203125
209.044998	9707.200195
211.076508	63579.949219
213.056	10643.209961
227.072098	11496.959961
229.0867	152533.296875
255.066406	123004.898438
269.081085	25789.019531
271.838898	12708.879883
273.076904	14496980.0
274.080505	871751.875
274.108093	8733.769531
274.322998	13962.259766
297.076691	64365.171875
315.087402	60582.871094
358.082794	9168.639648
418.725891	8382.719727
418.832306	15381.379883
435.13031	185814.296875
436.133301	15339.969727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120165
PEPMASS=435.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phloridzin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120165
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120165
SCANS=3173
57.0345	201833.703125
59.013901	71729.421875
65.003197	76423.078125
70.889999	58423.371094
76.534401	50240.351562
81.0345	1330050.0
83.013802	469162.40625
93.0345	1178059.0
95.013901	57996.300781
95.050598	91604.4375
107.013802	171657.796875
111.045197	77841.523438
119.050301	1456482.0
123.045197	5207362.0
124.048302	115032.203125
125.024399	2777269.0
135.045197	231563.296875
137.025406	74588.632812
147.045807	56259.480469
149.024307	409062.6875
151.003799	477056.3125
160.352997	67100.742188
163.039703	76184.476562
163.971603	56824.449219
166.027298	104687.101562
167.035004	16299720.0
168.038498	474712.5
179.034897	1877461.0
180.039001	73727.726562
187.076599	113857.296875
189.055801	358508.3125
190.026505	72876.476562
191.034897	210000.296875
201.289001	109722.898438
202.873001	76292.398438
211.077103	130673.203125
227.595993	57053.148438
229.086594	200506.09375
255.0672	182488.203125
273.076904	23008020.0
274.080292	1518692.0
297.075806	102127.398438
380.414307	63502.460938
435.128906	306178.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120167
PEPMASS=435.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phloridzin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120167
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120167
SCANS=3174
50.7215	52648.460938
52.7262	46238.109375
52.880199	52486.738281
57.0345	158025.5
59.013802	61834.898438
61.6903	50231.25
71.162804	54230.25
75.557098	56885.699219
81.0345	1509012.0
83.013901	545430.1875
93.0345	1323838.0
95.013496	100096.5
95.0504	124832.601562
107.013901	159122.203125
111.045303	61201.679688
113.552803	60001.851562
119.050301	1520503.0
120.053596	74605.367188
123.045303	4995502.0
124.048897	113487.5
125.024498	2735961.0
132.0746	56192.570312
135.045303	225526.296875
139.040497	85352.09375
149.012894	63015.109375
149.024597	388703.59375
151.003693	498206.0
163.791901	65218.371094
166.026703	63348.140625
167.035004	16827690.0
168.038406	522026.90625
179.034897	1872949.0
180.038895	108137.796875
187.077103	104350.296875
189.055801	333497.90625
191.034805	242526.40625
201.289993	116076.296875
202.872101	95692.5
211.076096	82791.726562
218.130295	58488.371094
229.087204	194350.40625
255.065704	157548.296875
273.076813	24490000.0
274.080109	1523755.0
297.076813	140198.5
315.088013	155618.40625
435.128815	272648.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120170
PEPMASS=435.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phloridzin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120170
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120170
SCANS=3175
57.034302	143465.40625
65.003197	84672.070312
81.034302	1650772.0
83.013702	537508.875
93.034302	1208844.0
95.050102	104094.703125
99.044403	59868.140625
107.013702	266521.59375
119.050003	1746722.0
119.060303	92682.773438
123.045097	5520141.0
124.048302	155107.5
125.0243	2806448.0
135.045197	280749.1875
147.044601	70393.1875
149.0242	375741.40625
151.003693	534774.125
163.040894	67909.257812
167.034897	17167740.0
168.038406	565624.875
171.044998	91066.257812
173.509003	97525.046875
179.034897	1882920.0
180.039001	71006.257812
187.076797	148984.796875
189.055405	366022.0
191.035004	232792.203125
201.290207	53317.699219
211.077194	105525.0
229.087296	184576.09375
255.067001	167402.203125
273.076996	23809820.0
274.080414	1519143.0
297.078003	145134.796875
315.087799	73438.039062
374.529388	47285.808594
419.008606	55103.480469
435.130493	296352.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120172
PEPMASS=435.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phloridzin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120172
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120172
SCANS=3176
57.0345	177608.59375
81.0345	1445366.0
83.013901	506093.5
93.0345	1118770.0
95.013603	63895.289062
107.013802	151362.40625
119.050201	1651151.0
123.045197	5330910.0
124.048798	124229.796875
125.024498	2987128.0
131.957596	52665.621094
135.045303	228534.09375
141.329803	57658.441406
144.432999	62657.230469
149.024307	329031.59375
151.003906	420580.5
159.844299	56648.929688
163.039597	94749.4375
166.027695	70082.5625
167.035004	16008990.0
168.038696	446339.6875
179.034897	1651434.0
180.038498	88476.023438
187.076797	79048.84375
189.055603	429819.1875
191.034805	209985.40625
201.071594	85121.0
201.288696	160963.703125
202.873596	143501.296875
211.075607	89998.65625
215.139999	57295.191406
229.087097	280978.59375
255.065399	138471.0
258.466797	55250.761719
273.076996	23296570.0
274.0802	1240528.0
419.127808	59131.789062
435.128387	214639.796875
436.137085	63968.558594
440.628601	67427.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120174
PEPMASS=435.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phloridzin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120174
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120174
SCANS=3177
115.458099	4743.0
123.045601	7932.890137
124.002998	10768.459961
125.0243	26134.689453
144.023895	7182.310059
149.024094	21986.169922
167.035004	570739.8125
168.038193	17843.429688
179.034897	44734.628906
191.035004	27144.5
201.072098	11007.150391
201.286407	22250.519531
202.876907	22163.630859
215.755798	8577.570312
251.054398	18720.449219
271.830811	67131.773438
273.077209	38862100.0
274.080292	2755885.0
274.331909	70846.5
291.437714	9808.459961
297.077393	175095.90625
315.088501	80262.320312
339.088989	24419.220703
373.521698	9990.860352
373.572601	27739.070312
375.863708	9705.049805
415.013702	9458.009766
417.119507	27901.720703
436.134888	203531.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120176
PEPMASS=435.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phloridzin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120176
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120176
SCANS=3178
118.831299	8599.709961
119.051598	5580.180176
123.045403	12295.480469
123.981796	7476.100098
123.990402	15316.290039
125.0243	29352.839844
129.230194	5644.439941
149.024307	28248.609375
151.003204	10152.599609
167.035004	605359.5
168.038498	11811.370117
179.034897	49680.101562
179.051102	8755.769531
191.035294	19355.529297
201.289795	33199.738281
202.873001	28085.75
251.056107	15206.990234
271.838104	105887.0
273.077209	38701408.0
274.080292	2764555.0
274.324707	106583.203125
289.395905	9906.330078
297.077606	183601.59375
298.083313	13212.25
315.088593	87397.546875
339.086212	11771.379883
373.487305	26380.269531
377.733887	8717.759766
377.785309	9165.660156
415.026611	10449.110352
417.12381	15021.959961
418.930298	11356.660156
436.134613	169047.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120178
PEPMASS=435.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phloridzin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120178
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120178
SCANS=3179
114.8974	5536.939941
118.839104	6664.350098
123.045601	9223.530273
123.973503	8008.379883
123.981903	10888.110352
125.024803	30638.890625
127.130798	6660.959961
149.024597	31316.960938
167.035095	576957.625
168.037506	15931.379883
179.034698	29990.109375
191.034897	21696.080078
201.072693	8656.450195
226.210495	8478.490234
251.054199	14488.240234
258.3508	9333.219727
273.076508	38921080.0
274.079712	2749013.0
274.326202	13458.620117
297.076813	173567.5
315.087585	93013.367188
339.088196	14209.339844
373.426086	16632.699219
383.315308	11233.30957
417.116089	11758.889648
436.133209	159052.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120181
PEPMASS=435.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phloridzin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120181
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120181
SCANS=3180
118.865097	5610.27002
123.953697	18830.759766
125.024399	23781.359375
145.486404	8699.5
146.821304	7604.669922
149.0242	23943.839844
153.086807	7062.990234
162.986099	7510.859863
167.035004	537110.8125
167.371796	9506.780273
168.038803	23992.369141
168.3078	7309.140137
179.034897	37335.691406
191.036194	17831.150391
201.073196	9802.019531
201.2901	9416.230469
251.055801	24230.820312
271.8396	30553.009766
273.077209	36505380.0
274.080292	2590015.0
274.32309	30353.650391
291.078003	12091.469727
297.077393	156762.59375
315.088013	90221.710938
339.089386	19401.029297
373.243805	23477.779297
375.108887	11318.320312
415.008392	10038.269531
417.120392	24633.980469
418.774994	11575.129883
436.134613	96909.023438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120183
PEPMASS=435.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phloridzin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120183
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120183
SCANS=3181
115.360802	5047.649902
121.189201	7017.25
123.980202	12557.349609
123.989403	13867.769531
125.0243	21906.210938
127.507797	6111.220215
145.151596	7341.279785
149.024307	27163.490234
167.035004	461360.8125
168.038193	16802.869141
173.487595	10568.019531
179.034805	28510.439453
185.740799	7295.189941
191.035797	13779.759766
191.053299	7800.47998
201.069794	8840.769531
201.290298	22107.960938
202.871597	19254.410156
251.0578	23890.769531
271.839508	59023.039062
273.077209	32820830.0
274.080292	2420339.0
274.323395	59001.160156
297.077301	153367.796875
298.082489	12403.599609
315.088715	90472.296875
325.104706	11833.360352
339.087402	19464.689453
373.484192	13167.049805
417.12149	18726.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120185
PEPMASS=579.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Naringin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120185
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120185
SCANS=3182
63.0238	155001.5
65.002998	933186.6875
75.755798	110248.703125
83.013603	549715.625
93.034401	869183.125
107.013603	2425957.0
108.021896	134450.296875
112.673897	110372.0
118.2995	104634.398438
119.050003	5821068.0
119.060799	525322.1875
120.053902	163790.40625
123.242302	119470.398438
125.0242	962734.0
135.911697	121336.398438
136.017197	256463.40625
145.029404	822245.3125
146.033295	103071.0
151.003494	20780690.0
151.0186	1202864.0
151.024902	678642.6875
152.006897	581420.3125
161.061005	195000.296875
164.011398	588285.875
165.019302	818439.6875
169.014008	385873.40625
175.003494	354390.6875
177.019196	1318489.0
185.060501	412591.09375
187.040497	251681.90625
193.014404	500092.8125
205.014297	231891.703125
217.015396	136408.90625
227.072006	468500.90625
235.024994	595396.3125
270.053009	182607.296875
271.061493	9896991.0
272.064697	507654.6875
277.126495	107320.703125
287.622986	112692.5
313.07251	404154.90625
339.074493	155248.90625
571.699707	113079.703125
579.172424	463057.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120187
PEPMASS=579.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Naringin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120187
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120187
SCANS=3183
58.1437	160829.203125
58.906502	139187.203125
63.024101	296750.6875
65.002998	1030315.0
83.013702	744002.0
93.034302	781131.875
98.815598	129648.296875
105.474403	146259.0
107.013702	2756792.0
119.050102	6061975.0
119.060898	494968.59375
119.162102	124155.398438
125.0242	645413.1875
136.016602	254844.296875
145.029495	853100.375
151.003601	20294270.0
151.0186	1196299.0
151.024994	676637.125
152.006699	448750.09375
161.062103	205718.59375
164.011703	593915.875
165.019104	708159.875
169.014008	442019.59375
175.003296	412797.8125
177.019196	1260116.0
185.0616	212194.0
187.039902	369155.09375
193.015793	307571.09375
196.148407	145676.90625
205.014603	191460.796875
227.071106	493866.40625
229.051697	190509.40625
235.025497	437573.5
239.264999	140687.09375
253.050705	143047.0
271.061493	8185523.0
272.064392	484250.6875
313.071503	274030.09375
459.11911	178604.5
542.384827	139870.5
579.177612	443464.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120190
PEPMASS=579.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Naringin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120190
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120190
SCANS=3184
59.013901	199750.296875
63.023998	150690.296875
65.002998	862275.125
65.007301	244100.40625
83.013702	628756.375
93.034302	833751.3125
107.013603	2594897.0
108.022102	191196.296875
119.050102	6443500.0
119.060799	480913.8125
120.054497	185925.796875
125.024101	642011.375
136.0168	345985.90625
145.029404	915740.125
151.003601	21247340.0
151.0186	1169210.0
151.024994	741354.1875
152.006897	698754.625
164.0112	520385.6875
165.018997	865449.875
169.014297	355672.3125
175.003494	417055.8125
177.019394	1309844.0
185.061096	317892.6875
187.041199	272430.90625
193.014297	581988.125
193.119904	110101.101562
205.015793	230417.296875
217.016998	115099.601562
227.071198	608306.5
235.025101	491700.09375
271.061493	9658002.0
272.064697	544469.8125
313.072388	355793.90625
339.073914	154304.296875
363.947693	106579.5
422.211609	122235.796875
579.174622	557169.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120192
PEPMASS=579.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Naringin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120192
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120192
SCANS=3185
56.1889	110828.398438
59.983002	118057.398438
65.003098	966959.875
69.7202	120756.898438
83.013702	579516.875
89.083504	106061.398438
93.034302	653298.8125
93.041298	217492.203125
107.013603	2245688.0
117.034897	136004.796875
119.050003	5190846.0
119.060799	446729.40625
120.054001	113523.703125
125.0243	781238.125
136.0168	232064.40625
145.029205	1041622.0
149.024399	128360.796875
151.003494	17737660.0
151.018494	1044743.0
151.024994	653608.625
152.006897	366474.3125
161.060699	201282.90625
164.011398	376368.0
165.019196	584127.5
169.014206	344038.40625
175.003906	409578.1875
177.019302	1173615.0
185.060806	215034.09375
187.040604	197052.796875
193.013794	397382.40625
202.102005	260.980011
227.071594	387854.0
235.025894	472900.0
271.061401	8256500.0
272.065002	467323.59375
313.072906	251966.0
459.122986	143276.796875
504.025909	121760.296875
579.172607	267250.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120194
PEPMASS=579.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Naringin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120194
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120194
SCANS=3186
57.048	92970.15625
65.002998	590899.1875
68.074898	85578.578125
69.3489	87614.25
75.290497	85897.523438
83.013702	399429.5
93.034302	479717.0
107.013603	1455158.0
119.050102	3743694.0
119.060799	292941.3125
125.0243	373513.40625
136.016907	111520.398438
145.029297	485120.0
151.003601	12462870.0
151.018707	706529.8125
151.024902	427324.40625
152.007004	339375.6875
161.061707	122051.398438
164.011597	242172.5
165.019196	441365.1875
169.014297	320490.1875
173.496094	424953.8125
175.004105	282630.6875
177.018997	916679.125
185.061401	126859.398438
187.0401	183166.90625
193.015396	224654.296875
205.014694	123759.796875
207.553696	103176.398438
227.071503	312788.90625
235.024796	453082.8125
271.061493	5638442.0
271.0961	204222.90625
272.064789	314800.90625
313.072815	148098.5
329.237915	105639.898438
339.075592	149989.5
423.161407	86480.226562
546.394714	88637.59375
565.504822	101198.296875
579.171997	258923.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120196
PEPMASS=579.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Naringin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120196
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120196
SCANS=3187
163.003799	4464.930176
164.169205	2867.47998
165.019302	31560.460938
169.014603	9450.94043
173.024506	10424.69043
175.003494	112558.703125
177.019302	128076.0
179.035507	7477.839844
185.061905	5217.459961
187.040695	4400.77002
189.019302	43945.730469
189.991196	8994.230469
190.998093	10026.349609
191.0345	9917.929688
193.014297	227311.0
193.035095	9503.839844
202.1017	310.570007
202.999802	5454.97998
203.035599	4554.75
205.014297	218557.203125
205.037094	8716.709961
207.0298	22942.169922
209.045502	14949.629883
211.024796	94475.0625
217.014297	105627.796875
219.029907	25243.0
223.025406	8716.660156
227.072006	10163.900391
229.016296	4613.47998
229.050903	5284.169922
231.030701	7052.810059
235.024994	1149930.0
235.053604	41490.589844
235.065796	33797.949219
247.025803	9410.980469
251.060394	6203.540039
253.035599	52972.851562
259.0271	7492.660156
261.043091	4471.169922
264.842804	3697.330078
267.0672	5419.109863
270.053192	9086.299805
271.061401	4230875.0
271.113403	107707.203125
272.064911	84999.890625
277.035797	69117.382812
279.051605	29627.320312
285.077911	13829.900391
294.040894	5434.689941
295.059509	184385.796875
297.062103	67530.796875
313.072205	1332635.0
314.075806	36184.789062
315.072998	9615.660156
325.072113	96240.40625
337.072388	40043.550781
339.072815	490056.40625
343.082886	95865.601562
344.09079	4231.580078
353.088196	6860.080078
355.082886	59462.109375
357.083496	452453.8125
363.073303	27595.210938
365.086304	7404.399902
367.085693	5458.120117
373.093506	303742.5
374.09729	21309.0
381.084686	30826.0
397.093994	72368.851562
398.096802	6907.319824
399.107391	47915.609375
409.725494	4324.899902
415.104492	70884.289062
417.120209	121780.601562
418.124908	9110.719727
423.093414	3467.48999
433.133392	109003.796875
441.104614	306077.90625
442.114807	4765.680176
459.116699	7453396.0
460.120209	270391.0
460.984497	4268.259766
473.131104	125433.601562
477.127197	14730.589844
485.132507	13586.410156
491.138092	4276.640137
580.173279	13983.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120199
PEPMASS=579.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Naringin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120199
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120199
SCANS=3188
165.020493	80399.546875
173.494797	177906.59375
175.003403	158635.203125
177.018997	202317.203125
189.020401	100558.398438
193.014297	328434.09375
202.1017	355.350006
205.014206	296333.5
211.024307	179378.203125
217.013397	192410.796875
235.024994	2249746.0
235.053101	111286.5
236.029205	88767.3125
253.035507	96452.679688
271.061493	8095429.0
271.097412	252897.703125
272.064789	439129.0
277.036804	83488.046875
295.059814	365815.3125
297.06189	96484.382812
313.072205	2818354.0
314.0755	133108.59375
325.069702	155826.703125
337.073395	67648.40625
339.07251	710698.875
343.083008	210557.0
355.086609	110260.898438
357.083313	651992.5
373.048492	52124.570312
373.093414	609061.625
397.093994	170332.203125
399.109009	101217.5
415.106598	190636.296875
417.119385	310192.6875
433.132294	244127.703125
441.104614	699033.375
459.116486	23561240.0
460.054993	84316.78125
460.120514	1570330.0
473.131195	652245.875
485.135895	87331.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120202
PEPMASS=579.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Naringin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120202
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120202
SCANS=3189
173.139999	63715.320312
173.496094	313867.90625
177.020004	89798.828125
193.014893	83251.28125
202.101807	416.070007
205.014893	107288.398438
235.025101	728060.375
271.06131	2983027.0
272.065887	111373.898438
290.39151	85741.320312
292.480896	74277.773438
295.062408	112607.101562
313.071991	905288.625
321.359497	78877.6875
333.19809	93544.273438
339.072601	335063.40625
357.083313	226336.796875
373.092407	208766.296875
374.533295	77074.101562
397.094788	116807.898438
441.105988	236864.296875
459.116699	8580268.0
460.120911	637519.375
473.131714	97486.078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120204
PEPMASS=579.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Naringin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120204
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120204
SCANS=3190
154.201294	43252.070312
157.376907	39142.429688
173.521301	153815.40625
193.015198	53272.890625
202.101898	525.299988
235.024704	174283.09375
271.061493	727721.625
272.066986	54810.578125
289.5336	42725.289062
313.071991	193266.09375
339.073914	54676.789062
348.8078	44885.109375
373.094299	72708.140625
441.107208	66984.382812
459.116608	2046575.0
460.122711	130514.796875
473.126587	47271.308594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120207
PEPMASS=579.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Naringin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120207
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120207
SCANS=3191
57.508301	223720.09375
59.013699	416721.8125
63.0243	396080.6875
65.003197	1810299.0
69.706596	203346.90625
71.014198	207429.5
76.3442	217918.796875
83.013802	1766042.0
93.034401	2016459.0
107.013901	6667460.0
117.034401	276395.09375
119.050102	14856300.0
125.024498	1906858.0
136.016403	715806.8125
145.029404	2217949.0
147.187393	208553.0
149.024506	285523.1875
151.003693	52049380.0
152.007095	950742.375
161.060898	460257.3125
164.011597	1467707.0
165.019501	1671410.0
169.014206	560805.8125
173.480301	458616.8125
175.003494	1178285.0
177.019196	3193116.0
185.060593	648713.3125
187.039902	851779.125
193.014404	1413808.0
199.076294	245973.59375
201.071106	407487.40625
201.289307	728150.6875
202.872299	820782.3125
205.014694	428180.59375
217.013596	247092.703125
227.070999	1574494.0
229.049896	295087.3125
235.024704	1942413.0
270.052307	504914.09375
271.061401	43942080.0
272.064789	1573767.0
295.058289	237056.296875
313.071899	1762169.0
317.001007	215881.40625
339.071808	1618144.0
354.111115	242202.796875
373.094208	343576.8125
409.744995	239706.0
459.116608	3234942.0
579.17157	13468000.0
580.17572	650290.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120209
PEPMASS=579.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Naringin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120209
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120209
SCANS=3192
55.821899	191289.703125
59.013699	352700.40625
63.023899	434721.8125
65.003098	2565860.0
70.662598	181790.203125
83.013702	1558577.0
93.034302	2208625.0
107.013802	6948572.0
108.0215	189820.703125
117.034401	226749.09375
119.050102	15474290.0
120.053596	277718.09375
122.000801	210082.703125
125.024498	2174029.0
136.016403	474463.59375
137.026306	196047.5
145.029297	2845212.0
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151.003693	52202180.0
152.006805	850444.0
161.061096	298515.40625
164.011505	1383640.0
165.019302	1677916.0
169.013794	409097.0
173.483307	751164.8125
175.003296	987379.3125
177.019302	3518007.0
178.325607	211716.59375
185.060593	612808.625
187.039795	758106.5
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201.289993	338321.3125
202.871094	445372.5
205.014297	532882.6875
217.014404	452522.90625
227.071304	1830607.0
229.049896	360523.0
235.024597	1827547.0
269.044189	256487.296875
270.053711	347078.8125
271.061493	43210688.0
272.064789	1690101.0
290.698303	204585.40625
295.054108	346458.09375
313.072113	2110216.0
339.071808	1566702.0
373.095001	368023.1875
420.343414	346903.8125
459.116608	3236677.0
579.172607	12821930.0
580.174072	726883.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120211
PEPMASS=579.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Naringin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120211
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120211
SCANS=3193
59.013802	410948.3125
63.023998	586808.375
64.999702	257315.09375
65.003197	2476635.0
83.013702	2171016.0
93.034401	2106184.0
95.507202	191365.796875
107.013901	7850140.0
108.0215	235620.203125
117.034798	312672.09375
119.050201	16896860.0
120.054001	429468.59375
122.0009	223773.703125
125.0243	2172356.0
136.016602	851905.125
137.024002	230109.703125
143.050095	358947.59375
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149.024704	362474.59375
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152.007202	1102372.0
161.060593	292444.90625
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202.873993	754976.8125
205.014404	455557.59375
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227.071304	1802339.0
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269.043213	306602.59375
271.061401	46841840.0
272.065002	1525060.0
295.048492	313464.8125
313.072205	1888761.0
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357.079803	277094.40625
373.092804	478328.3125
388.665894	205839.796875
417.12561	256072.703125
420.386597	263596.40625
459.116486	3557929.0
579.171875	14329530.0
580.175293	740006.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120213
PEPMASS=579.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Naringin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120213
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120213
SCANS=3194
56.925499	218020.796875
57.273602	220998.296875
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119.050102	16395480.0
120.053802	240468.796875
125.0243	2261613.0
136.016495	621567.875
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272.065186	1481039.0
279.051788	209830.5
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579.172729	10416740.0
580.177307	784831.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120215
PEPMASS=579.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Naringin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120215
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120215
SCANS=3195
52.839001	186700.09375
58.054798	200473.09375
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63.023899	591974.3125
65.003197	1921502.0
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85.750298	238774.0
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107.013901	7088129.0
119.050201	15096100.0
120.054298	376564.90625
122.000702	247193.203125
125.0243	1940824.0
132.598007	238092.703125
136.016296	709665.3125
143.049393	454430.3125
145.029404	2393139.0
149.024399	234384.296875
151.003693	50366688.0
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161.061493	408449.40625
164.011703	1586889.0
165.019302	1611443.0
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175.003296	1051635.0
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187.0401	825563.0
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205.014404	450992.5
217.013794	428219.3125
227.071396	1654179.0
229.051804	282070.3125
235.024902	1792649.0
242.055695	236426.40625
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373.093811	358218.0
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580.173828	983780.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120217
PEPMASS=579.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Naringin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120217
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120217
SCANS=3196
165.019501	235641.296875
175.003204	578930.3125
177.019501	873085.625
193.014206	1503817.0
201.070297	386235.6875
201.288605	568784.625
202.873093	509434.8125
205.014008	994363.875
211.025101	653074.5
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227.071396	201814.0
235.024994	8351840.0
236.028107	448326.0
253.036499	419099.40625
271.061615	34859220.0
272.065094	2333784.0
277.036499	278880.90625
295.061005	1537710.0
297.06189	419294.8125
313.072388	12965220.0
314.076202	998744.625
325.070099	526152.875
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343.08429	962817.625
355.084808	346718.1875
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363.069885	218384.703125
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381.08429	316607.09375
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399.109009	363436.40625
415.105499	781276.875
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473.132111	2247072.0
474.137909	222542.09375
485.129608	303172.90625
556.858276	225106.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120218
PEPMASS=579.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Naringin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120218
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120218
SCANS=3197
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183.8564	234460.296875
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201.287994	511262.8125
202.875107	574877.875
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211.025406	586789.125
217.013596	614121.1875
235.024994	9727548.0
236.027695	435787.09375
251.155594	203999.09375
253.037201	382969.6875
271.061615	38880620.0
272.064697	2959327.0
277.036011	403709.3125
279.053589	277394.59375
295.060913	1346269.0
297.061798	468797.8125
313.072388	14295730.0
314.075714	894738.8125
325.07251	675348.125
339.073303	3164069.0
343.081085	823070.8125
355.083313	697619.125
357.084198	2937114.0
358.085785	340518.0
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399.111511	492558.90625
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433.134094	1436093.0
441.105408	3262979.0
442.108795	262430.90625
459.117493	120136800.0
460.12149	10461040.0
473.131714	2458393.0
485.134613	352840.90625
578.707581	248776.90625
580.174683	377323.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120220
PEPMASS=579.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Naringin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120220
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120220
SCANS=3198
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211.025406	531831.625
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235.024994	8329428.0
236.027802	264990.8125
253.037094	476619.3125
271.061615	36735432.0
272.064911	1993689.0
277.036987	357568.3125
295.060913	1402574.0
297.060394	586656.5
313.07251	13090680.0
314.075409	1211664.0
325.073303	858989.6875
326.077301	311700.3125
339.073303	2534776.0
343.083588	1138212.0
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397.094513	962903.5
399.113708	469589.40625
415.105103	823100.625
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433.134796	1483562.0
441.105408	3289787.0
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460.121613	9258495.0
473.132111	2235306.0
474.132996	339891.90625
530.637817	270306.90625
547.452026	298626.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120223
PEPMASS=579.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Naringin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120223
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120223
SCANS=3199
175.004196	509955.0
177.019196	976446.875
178.667801	352709.90625
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189.0186	400182.09375
193.014694	1457576.0
201.071793	497754.0
201.288803	813596.5
202.873703	827497.5
205.013901	1246752.0
211.024994	796436.125
217.013596	573791.3125
219.028702	526905.875
235.024994	9842377.0
236.029205	477934.3125
253.035797	399383.90625
271.061615	40882980.0
272.065094	2069501.0
295.060791	1739404.0
297.064301	503246.40625
313.072388	13700760.0
314.076111	930280.5
325.070709	407847.1875
337.072388	371353.1875
339.073792	3034900.0
343.083008	1024965.0
355.083191	698169.1875
357.084595	2669304.0
371.630707	322078.09375
373.094299	4160077.0
374.093994	372143.90625
387.841003	318637.1875
397.093811	946498.125
399.108704	422031.09375
417.120911	1420457.0
433.132904	1327063.0
441.105591	3643077.0
459.117615	122584496.0
460.121399	10067120.0
473.1315	2311259.0
485.129913	475033.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120225
PEPMASS=579.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Naringin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120225
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120225
SCANS=3200
175.004593	328432.5
175.410706	320413.09375
177.019608	739597.625
178.023407	315772.59375
193.014404	1426730.0
201.071396	502437.8125
201.2892	1050953.0
202.872696	1055711.0
205.014801	1031289.0
217.014694	690377.6875
235.024902	7926382.0
236.026901	449627.6875
271.061707	32343200.0
272.064606	1494988.0
277.034393	458318.8125
295.060913	1290326.0
313.07251	10559320.0
314.076385	1311445.0
325.072998	881475.625
339.072693	2095449.0
343.082703	816800.125
355.082092	637501.3125
357.084106	2049908.0
373.09491	2834536.0
374.095398	472195.6875
397.09491	721624.8125
417.121307	1263920.0
433.131989	1234970.0
441.105804	2536915.0
459.117615	98858416.0
460.121307	8034953.0
473.131989	2248008.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120227
PEPMASS=834.648
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythrosin b - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120227
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120227
SCANS=3201
110.393799	67224.257812
126.9049	40311512.0
126.916496	2734062.0
126.921402	1454894.0
153.349792	65749.773438
173.521896	175093.703125
199.055099	421296.59375
226.042999	209995.703125
227.050095	398312.3125
254.039597	104490.398438
255.045197	204321.703125
273.052887	83353.796875
283.041107	168894.59375
315.749512	64950.710938
352.950409	108425.601562
380.943207	320178.1875
381.949402	338969.1875
400.368896	71007.09375
408.935913	168105.90625
536.849915	138132.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120230
PEPMASS=834.648
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythrosin b - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120230
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120230
SCANS=3202
74.804199	69555.59375
75.154099	70200.90625
86.319397	70992.476562
122.674301	64718.078125
126.9049	40476200.0
126.916496	2822214.0
126.921402	1412906.0
199.055496	488581.8125
226.042694	148318.40625
227.049301	316510.5
245.0625	110644.5
248.970901	78661.601562
254.038605	191868.796875
255.045105	231079.59375
283.041107	144852.40625
352.947693	122177.203125
364.163208	72024.21875
380.941406	340111.90625
381.950287	386011.40625
408.937012	114458.203125
428.241608	80628.289062
536.847778	146639.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120231
PEPMASS=834.648
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythrosin b - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120231
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120231
SCANS=3203
74.651001	79113.789062
88.889099	74129.640625
126.9049	43746848.0
126.916496	3003965.0
126.921402	1609441.0
130.025101	68196.320312
173.493393	199721.90625
199.055298	460413.8125
217.066299	94843.398438
217.2202	67245.796875
226.041794	216387.0
227.049896	457304.6875
233.118805	90133.242188
245.061996	88359.789062
254.038406	152760.09375
255.044998	222625.296875
280.237488	70034.78125
283.039398	80182.226562
352.947205	123685.5
380.942413	273846.0
381.949402	412762.40625
408.937714	158562.09375
409.942993	94420.632812
470.07309	72544.65625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120234
PEPMASS=834.648
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythrosin b - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120234
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120234
SCANS=3204
55.973	60954.320312
56.2118	67121.632812
76.019402	67741.679688
123.189598	69934.132812
126.9049	39491900.0
126.916496	2716340.0
126.921402	1431388.0
173.517807	740100.8125
199.055298	365538.40625
226.043503	215250.703125
227.050293	377618.5
245.060501	76348.171875
254.039093	127199.101562
255.045395	219770.296875
283.039612	99387.421875
301.090302	65946.773438
352.947998	149972.203125
367.440002	73184.273438
376.76889	92167.632812
380.943298	321557.1875
381.951691	310767.09375
408.940186	148893.09375
551.222107	65302.371094
643.326477	69582.421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120236
PEPMASS=834.648
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythrosin b - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120236
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120236
SCANS=3205
53.376499	59969.601562
56.123798	70732.726562
62.111801	67355.15625
62.917099	63785.789062
96.496498	75487.070312
99.231003	70276.046875
122.764397	71144.851562
126.9049	40671340.0
126.916603	2807378.0
126.921402	1430442.0
151.053802	65725.273438
199.055206	408078.90625
226.042603	217334.203125
227.049805	427059.5
245.061996	90873.890625
254.038406	183201.203125
255.044601	185897.796875
283.040985	156932.296875
352.946411	106552.5
380.942596	377313.5
381.950287	398772.5
397.026489	83387.78125
408.936615	225583.203125
536.85083	114909.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120238
PEPMASS=834.648
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythrosin b - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120238
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120238
SCANS=3206
202.101898	271.579987
262.955902	39001.839844
323.977814	41367.460938
331.396301	37360.308594
381.951508	177250.90625
408.93811	71310.476562
409.947296	58654.679688
498.664215	46533.589844
507.771912	63876.050781
507.8479	921304.3125
508.853912	99069.953125
535.842773	250204.40625
536.850281	35758448.0
537.853821	2677160.0
575.721619	59229.660156
662.746704	54571872.0
663.752991	8221466.0
663.88092	100405.5
663.955627	146854.0
664.758484	295841.8125
707.744019	420644.90625
782.455017	65034.839844
789.651794	273118.90625
790.659119	1041742.0
791.647278	53074.238281
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120240
PEPMASS=834.648
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythrosin b - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120240
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120240
SCANS=3207
381.951904	118125.101562
408.939697	87787.5625
409.944489	162987.90625
507.848389	933107.625
508.852997	157797.796875
535.839722	167725.703125
536.850525	40968840.0
537.853882	3115777.0
662.746826	77185680.0
663.752991	11951340.0
663.878906	139351.90625
663.956116	230559.796875
664.757019	459968.59375
707.743713	970927.125
789.503113	123282.898438
789.652283	2153548.0
790.659729	7594309.0
791.66217	490251.8125
834.512512	70557.046875
834.650818	898976.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120243
PEPMASS=834.648
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythrosin b - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120243
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120243
SCANS=3208
202.102203	265.26001
216.320297	72209.5625
301.915985	65578.5
381.955597	140195.296875
408.944489	120616.0
409.947693	95488.789062
507.847992	1007969.0
534.839172	101793.203125
535.842712	319432.0
536.850403	41638260.0
537.853699	3266658.0
537.950317	67114.460938
567.002319	72766.351562
575.724609	72563.210938
662.746704	79977920.0
663.75293	13137310.0
663.88092	195879.59375
664.760681	450069.40625
707.746826	990049.3125
789.652283	2128759.0
790.659485	7649486.0
791.660889	480347.3125
834.649414	845643.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120245
PEPMASS=834.648
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythrosin b - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120245
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120245
SCANS=3209
245.669495	75695.492188
381.951599	89527.023438
408.941589	91851.140625
409.94809	111342.796875
420.194611	71192.65625
459.396301	72451.898438
477.299591	68027.507812
507.783203	72755.703125
507.848785	928704.375
535.841309	287479.5
536.850281	38740940.0
537.853577	2814985.0
662.746582	73377216.0
663.752808	12047110.0
663.88031	161438.90625
663.955872	219615.90625
664.758911	370586.40625
707.744507	870307.3125
789.651428	2148449.0
790.659424	6548762.0
791.660828	473380.3125
834.650085	695104.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120247
PEPMASS=834.648
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythrosin b - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120247
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120247
SCANS=3210
202.704895	44741.121094
320.450806	52492.261719
331.001587	52790.320312
381.950104	78694.703125
402.970795	52654.410156
408.939392	110966.796875
409.945312	63679.96875
507.780487	55896.761719
507.848694	676221.625
508.854187	78747.976562
535.843079	174178.90625
536.850525	30045690.0
537.853821	2081711.0
662.746887	57250688.0
663.75293	9164087.0
663.880127	108606.703125
664.76001	334853.59375
707.74408	703083.125
768.103027	52226.019531
789.652283	1621234.0
790.659912	5408233.0
791.661377	374418.3125
834.650024	565945.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120250
PEPMASS=834.647
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythrosin b - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120250
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120250
SCANS=3211
50.062401	3678.5
56.802799	4417.25
63.277802	3431.26001
125.347702	7596.609863
126.512703	50519.371094
126.9048	35890400.0
127.298698	48658.589844
128.491302	7374.189941
198.047394	45833.871094
199.055298	442128.8125
211.055206	19421.550781
217.065598	53500.660156
225.033997	13820.400391
226.042297	164679.0
227.050201	387963.3125
239.050705	23395.160156
245.060593	69834.53125
253.031906	8553.30957
254.037399	168399.703125
255.045197	263954.59375
273.056213	25496.119141
282.034302	9774.120117
283.0401	231275.703125
301.052399	10406.730469
324.951996	38583.101562
341.95459	21443.689453
351.940002	23505.449219
352.94751	260916.0
353.9552	71480.242188
370.957886	13460.429688
379.934296	13902.719727
380.942291	861014.3125
381.950104	1103783.0
382.952606	9754.009766
384.940704	10343.480469
408.937012	469749.8125
409.944702	101294.296875
426.947296	6203.0
479.852295	12036.070312
507.847107	52692.78125
518.54718	4712.779785
536.849121	14223.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120252
PEPMASS=834.647
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythrosin b - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120252
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120252
SCANS=3212
51.0177	4767.169922
51.066799	4705.02002
58.640999	3914.77002
126.512398	60032.628906
126.9048	35651340.0
127.299004	58987.410156
166.901505	7632.140137
173.482697	18528.919922
198.047394	43360.941406
199.055298	472330.90625
210.050797	6125.180176
211.055099	17683.619141
217.065598	66080.3125
225.034698	13520.709961
226.042297	202222.5
227.050293	440248.1875
239.050507	25127.640625
244.052307	5948.629883
245.060593	70137.90625
253.029999	11959.25
254.037506	195982.296875
255.045197	281388.0
273.056091	27465.839844
282.033508	18846.429688
283.040405	259079.796875
301.050903	9021.530273
324.952209	35089.660156
341.954803	24640.019531
351.939697	25376.179688
352.947601	292794.09375
353.954895	82130.132812
364.945892	5591.959961
370.958893	14632.580078
379.933502	10880.629883
380.942291	962412.0
381.950104	1228625.0
382.956512	10272.230469
384.939697	10103.259766
407.930511	4884.009766
408.937103	522009.3125
409.944489	101670.898438
426.950409	9941.80957
479.850311	15889.610352
507.8461	76491.34375
536.853027	10665.320312
707.279907	5012.470215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120254
PEPMASS=834.647
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythrosin b - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120254
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120254
SCANS=3213
51.0667	5327.330078
126.511597	66484.703125
126.672096	7602.689941
126.9048	37007920.0
127.299797	64987.671875
198.047394	44346.921875
199.055298	452336.5
211.054703	13210.429688
217.065704	58041.03125
225.034698	17743.820312
226.042297	169921.40625
227.050201	398962.5
239.050705	21459.679688
245.060699	67523.867188
253.030304	7299.25
254.037598	171264.796875
255.045197	268262.6875
273.056793	23122.220703
281.024902	7124.560059
282.03421	12780.330078
283.040192	237106.296875
301.052185	10879.44043
324.952515	34177.480469
341.953705	16181.169922
351.939209	27637.599609
352.947601	242043.5
353.954987	64409.089844
370.961609	10650.610352
379.933197	15065.240234
380.942291	811139.375
381.950012	1154293.0
382.956909	10657.650391
384.936707	11807.530273
408.93689	486318.3125
409.944611	103281.296875
426.94751	7474.509766
479.853607	7325.25
507.846893	46352.5
536.850403	9805.919922
707.276978	4533.540039
716.253601	4775.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120256
PEPMASS=834.647
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythrosin b - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120256
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120256
SCANS=3214
52.3438	3964.780029
64.1744	3642.780029
125.348099	7121.97998
126.512001	66538.382812
126.6717	9887.950195
126.9048	35693480.0
127.138901	8225.69043
127.299301	66305.726562
198.047501	37338.808594
199.055206	415178.8125
211.054703	14432.660156
217.065598	52723.148438
225.034897	11330.240234
226.042297	151458.09375
227.050201	357213.8125
239.050598	18235.779297
245.060593	62115.300781
253.032501	7710.810059
254.037399	158303.203125
255.045197	219326.40625
273.056396	18568.279297
282.034607	10068.900391
283.040192	203195.59375
301.052307	6632.72998
324.952209	30512.929688
341.953613	17265.640625
351.939301	19023.0
352.94751	229965.203125
353.955109	63206.730469
370.95929	12564.169922
379.933594	11728.620117
380.9422	722947.875
381.950104	974447.0
382.953003	7916.459961
408.937103	392241.3125
409.944092	81952.90625
426.947388	5071.25
479.850098	6602.169922
507.846191	37547.511719
536.853882	4843.089844
707.282471	5024.350098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120258
PEPMASS=834.647
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythrosin b - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120258
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120258
SCANS=3215
50.177502	3497.330078
51.066799	5082.529785
126.510201	28558.380859
126.9048	36586792.0
127.301201	31509.529297
173.5056	13023.349609
198.047394	47974.71875
199.055298	465257.3125
210.043106	4894.689941
210.050003	5048.640137
211.054794	18452.460938
217.065598	57323.269531
225.034607	13738.320312
226.042297	196843.296875
227.050201	424190.8125
239.050598	24865.830078
245.060699	75177.453125
253.031494	9417.75
254.037506	181522.796875
255.045197	267730.0
273.056396	25574.900391
282.032898	14740.179688
283.040192	246508.296875
301.05191	9982.599609
324.952209	43438.660156
341.954498	23282.580078
351.938995	32905.320312
352.94751	280761.3125
353.955109	60792.5
364.945404	6567.100098
370.95929	12549.839844
379.934509	14015.639648
380.830597	6654.970215
380.9422	869993.3125
381.950012	1128069.0
382.955109	15189.230469
384.938904	7241.77002
408.93689	504735.40625
409.944489	100344.101562
426.950897	6727.720215
479.845093	7025.700195
507.845612	29567.130859
518.037415	5105.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120260
PEPMASS=834.647
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythrosin b - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)c2c3cc(c(c(c3oc-4c(c(=O)c(cc24)I)I)I)[O-])I)C(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C20H8I4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
INCHIAUX=IINNWAYUJNWZRM-UHFFFAOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120260
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120260
SCANS=3216
250.253998	6665.790039
250.286301	10149.549805
278.934509	12224.780273
311.500092	15693.099609
311.546692	26284.449219
380.945404	20458.699219
381.950592	146666.59375
384.939697	7995.600098
408.938202	100048.703125
409.945099	61183.710938
507.846985	958376.875
508.854004	30704.589844
533.446716	31632.410156
534.83667	57524.359375
535.845093	194968.703125
536.849426	20017520.0
537.850525	187445.0
540.286011	31784.330078
575.723083	20400.109375
633.750427	16163.519531
634.751282	16549.400391
635.758606	7337.680176
652.76178	11238.950195
658.080872	73674.226562
661.74762	89245.773438
662.74762	41695460.0
663.746399	2740841.0
664.754028	28673.199219
667.462219	72444.453125
668.481628	6820.189941
679.756775	8328.480469
706.732483	16400.089844
707.744507	245815.796875
787.748413	8094.97998
787.915222	14969.480469
789.651001	1395952.0
790.658813	2947813.0
791.658508	32710.539062
794.713684	6061.919922
795.458923	7187.0
796.539795	6024.100098
796.629517	6552.709961
796.795471	7497.22998
798.002319	6357.779785
799.15448	5972.080078
828.053528	16452.900391
834.648376	9215720.0
835.651917	647759.5
841.315002	17091.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120263
PEPMASS=803.371
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Stevioside - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120263
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120263
SCANS=3217
55.3652	5392.799805
55.709202	7083.160156
59.013599	50634.179688
59.0173	12291.959961
68.962898	6024.25
71.013603	60535.0
71.018402	8415.799805
73.029198	22842.310547
75.698097	5704.47998
83.014	13183.349609
84.988098	5782.009766
85.029297	34043.328125
89.024902	6811.52002
89.472298	5819.390137
95.013702	6224.850098
101.0242	47156.410156
113.0243	41315.519531
173.498306	7649.560059
202.101105	223.779999
317.212006	100744.398438
350.506805	5999.97998
479.264008	37952.03125
641.317871	39391.03125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120265
PEPMASS=803.371
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Stevioside - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120265
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120265
SCANS=3218
55.018799	8002.899902
57.034302	7191.660156
59.013599	42353.730469
65.099701	6631.299805
71.013603	63721.429688
73.029099	25873.970703
73.033501	11823.009766
83.014	11381.139648
85.029198	40631.730469
87.008598	8421.889648
89.0243	10212.719727
93.495903	6129.569824
95.014297	11342.730469
101.0242	51838.070312
113.0242	41599.609375
146.236206	11632.219727
193.494507	6822.120117
202.101196	228.850006
203.686905	6622.759766
317.212402	108693.796875
318.21701	8369.349609
479.265411	45573.910156
529.175171	7653.609863
641.317993	36134.140625
642.320679	8459.219727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120268
PEPMASS=803.371
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Stevioside - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120268
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120268
SCANS=3219
55.019001	6183.879883
59.013599	47955.449219
70.611397	7957.910156
71.013603	54284.5
71.018303	15410.139648
73.029602	13006.389648
75.008499	7420.529785
83.013901	15299.919922
83.018799	8170.660156
85.029198	38982.058594
95.013802	12097.929688
101.024101	42710.160156
113.0243	36321.871094
144.094696	8075.169922
146.224503	10897.870117
317.212311	87237.796875
479.265198	45587.511719
641.318115	47862.789062
786.888184	10247.05957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120270
PEPMASS=803.371
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Stevioside - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120270
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120270
SCANS=3220
59.013599	41880.78125
59.0173	13822.889648
71.013603	52957.921875
73.029297	11238.169922
83.014099	15777.44043
84.611702	6866.709961
85.029198	27162.890625
92.137604	6051.560059
95.013901	8751.660156
101.024002	45434.640625
113.0242	31318.980469
146.225296	13431.330078
161.046097	6302.509766
317.212311	80332.570312
318.217804	8986.929688
330.866608	6525.330078
348.794708	7278.509766
408.779785	7477.009766
479.265503	32617.230469
598.226501	7166.549805
641.317627	32349.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120272
PEPMASS=849.376
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Stevioside - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120272
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120272
SCANS=3221
296.945892	115468.703125
308.957397	90412.226562
641.321228	95642144.0
642.325623	8044994.0
803.375427	99042976.0
804.379028	19019920.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120274
PEPMASS=849.376
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Stevioside - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120274
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120274
SCANS=3222
204.6922	146231.0
293.023193	150136.59375
641.319519	102693600.0
642.322571	9988617.0
803.371887	113663504.0
804.37561	20446190.0
804.543274	335679.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120277
PEPMASS=849.376
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Stevioside - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120277
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120277
SCANS=3223
275.617188	147532.90625
297.145294	169446.0
641.319519	83558688.0
642.322815	8718318.0
803.371826	94496520.0
804.375427	16279600.0
804.54718	262424.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120279
PEPMASS=849.376
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Stevioside - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120279
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120279
SCANS=3224
330.627014	131123.703125
468.102112	150097.203125
577.242371	152738.5
641.31958	49570040.0
642.32312	5835206.0
803.371887	61000160.0
804.375	10674120.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120282
PEPMASS=849.376
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Stevioside - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
INCHI=InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
INCHIAUX=UEDUENGHJMELGK-HYDKPPNVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120282
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120282
SCANS=3225
202.101105	271.450012
229.113693	76633.5625
425.969788	82948.078125
641.31958	22219530.0
642.323425	2577189.0
803.372009	26298610.0
804.375671	3889117.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120284
PEPMASS=145.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5,6-Dimethylbenzimidazole - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)nc[nH]2
INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120284
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120284
SCANS=3226
51.045601	3321.449951
59.348202	3624.340088
61.5466	3960.209961
61.690399	3405.139893
63.852501	3467.590088
66.529198	3153.060059
67.036201	3185.370117
71.702904	3418.090088
80.024101	3399.189941
80.995796	9298.200195
83.770203	3505.02002
83.931297	4417.5
84.293503	3871.459961
99.9254	12484.410156
99.9319	3601.830078
100.933403	71649.40625
100.941399	7509.180176
101.060997	3602.570068
109.547302	3489.469971
115.651703	3227.120117
130.053696	12979.730469
143.061295	21437.880859
144.069305	54910.191406
145.076996	422523.5
145.0914	22969.080078
145.097	16706.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120286
PEPMASS=145.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5,6-Dimethylbenzimidazole - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)nc[nH]2
INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120286
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120286
SCANS=3227
73.136497	3237.97998
74.990196	3329.100098
83.050301	3809.290039
98.971802	7553.740234
100.933403	78860.632812
100.941399	9442.30957
101.061302	5076.589844
145.077103	19523.169922
199.1772	3687.870117
202.101593	424.279999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120289
PEPMASS=145.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5,6-Dimethylbenzimidazole - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)nc[nH]2
INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120289
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120289
SCANS=3228
59.777599	3234.429932
67.422302	3738.73999
83.050301	5564.629883
89.210899	3640.719971
97.823799	3716.01001
98.972	8632.759766
100.933403	175226.59375
100.941704	18458.720703
101.060699	6180.890137
114.2136	3316.209961
145.077606	7715.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120291
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Methylbutyrylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120291
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120291
SCANS=3229
62.6199	98302.476562
62.744999	89007.476562
64.205902	89090.453125
74.019302	863373.375
74.024498	25521370.0
74.0298	3956971.0
74.032303	908034.3125
85.065903	126749.296875
86.060799	533266.375
98.060898	703008.0
99.455299	89253.953125
112.076599	498702.59375
112.2005	89561.398438
114.0923	4742971.0
114.102203	418630.8125
129.683395	121213.398438
140.071701	309139.8125
151.846298	101874.398438
158.082001	28484900.0
158.098404	1596069.0
158.104797	906637.125
173.497498	236231.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120293
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Methylbutyrylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120293
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120293
SCANS=3230
74.019203	1206406.0
74.024498	35103072.0
74.029701	5573042.0
74.032501	1276743.0
82.0896	242559.703125
86.061302	544963.625
98.060898	787573.875
103.061401	359184.1875
112.076698	825422.6875
112.084503	295374.8125
114.092201	5975847.0
158.082001	38487100.0
158.098297	2220388.0
158.104706	1168592.0
163.595505	323506.09375
199.792892	275211.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120295
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Methylbutyrylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120295
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120295
SCANS=3231
74.024498	33664280.0
74.0298	4883428.0
74.032303	1332474.0
86.0616	634125.3125
94.330399	382103.3125
98.060898	1033851.0
112.0774	549625.875
114.092201	6042598.0
115.174896	354826.3125
145.534195	437000.90625
158.082108	38194848.0
158.098404	2059929.0
158.104797	1314085.0
202.100906	246.639999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120297
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Methylbutyrylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120297
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120297
SCANS=3232
74.024498	24930880.0
74.0298	3827365.0
86.061401	661599.125
98.061096	706867.375
99.349297	371193.5
103.878899	452689.3125
113.167397	376853.8125
114.092201	4753823.0
141.778702	371099.8125
152.174103	452743.5
158.082001	29456140.0
158.098495	1708556.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120299
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Methylbutyrylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120299
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120299
SCANS=3233
74.024498	16374690.0
74.0298	2556793.0
76.823402	308470.09375
98.061699	533388.375
112.076302	562206.3125
114.0923	3563949.0
148.736206	319718.3125
158.082108	17639490.0
158.098404	984640.8125
202.101593	278.899994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120301
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Methylbutyrylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120301
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120301
SCANS=3234
59.5853	88526.007812
74.019302	2152041.0
74.024498	62309860.0
74.0298	9857372.0
74.032303	2322407.0
92.055298	74091.25
104.603302	85428.789062
114.0923	4983202.0
114.102203	434271.09375
140.071793	508521.1875
158.082108	1253792.0
202.100998	248.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120303
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Methylbutyrylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120303
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120303
SCANS=3235
64.980904	362330.1875
74.019302	2247357.0
74.024498	64755280.0
74.0298	10198690.0
74.032402	2380250.0
75.208504	339968.40625
100.616699	325696.09375
112.4282	384064.0
114.092201	5428147.0
140.072098	645799.625
158.082993	453684.3125
202.101501	405.459991
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120305
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Methylbutyrylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120305
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120305
SCANS=3236
50.0158	280641.1875
53.427799	333620.5
53.658401	335694.5
69.966698	323262.0
74.019402	954395.3125
74.024498	25144450.0
74.0298	4024833.0
74.032402	941831.125
81.427902	271996.0
84.723297	309029.5
114.092201	1720258.0
151.932098	362077.09375
158.767899	316264.0
173.496201	1015483.0
200.196304	293832.6875
202.1017	443.470001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120307
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Methylbutyrylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120307
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120307
SCANS=3237
69.977699	282010.8125
74.024696	58412860.0
74.793602	267966.1875
86.061096	927213.3125
98.060997	1334632.0
112.076897	1290066.0
114.0924	10428390.0
130.528702	302048.59375
158.082397	39661248.0
201.071594	568957.8125
201.291199	1484500.0
202.871399	1344337.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120309
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Methylbutyrylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120309
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120309
SCANS=3238
62.452999	302354.1875
67.3144	356403.0
74.024696	72858928.0
85.065598	364691.90625
86.061096	1381111.0
92.868698	336012.59375
96.385399	313163.8125
96.822197	289724.90625
98.060997	1952227.0
103.495796	334530.59375
111.0187	323827.8125
112.076797	1759924.0
114.092499	12241690.0
140.071701	469358.8125
158.082397	49647920.0
201.2901	870918.0
202.871796	999223.6875
203.225601	300112.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120312
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Methylbutyrylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120312
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120312
SCANS=3239
74.024498	67807712.0
86.061096	971042.8125
94.308502	356738.59375
98.060799	2086892.0
112.076698	1389199.0
114.092201	11073780.0
116.928703	523486.3125
119.342796	355649.8125
140.072006	666259.5
148.917206	371474.59375
158.082306	45028832.0
166.960297	362816.8125
180.140793	336701.3125
196.688705	382715.0
201.071793	400482.40625
201.289093	1298310.0
202.873306	1438629.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120313
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Methylbutyrylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120313
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120313
SCANS=3240
74.024696	64975560.0
86.061096	1868313.0
98.061096	1789308.0
112.076797	1391941.0
114.092499	10907480.0
116.927696	330805.3125
120.311501	341428.09375
140.072693	449683.3125
158.082397	46480392.0
178.067001	391022.0
181.052902	365993.3125
201.071396	834365.375
201.289902	2214154.0
202.872406	2133439.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120316
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Methylbutyrylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120316
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120316
SCANS=3241
50.425999	323213.90625
51.683201	283635.09375
61.221001	325511.0
74.024498	45090848.0
86.061096	710774.125
89.847298	351910.6875
91.317101	322229.0
98.060699	976889.375
112.076797	1024673.0
114.0923	7379247.0
140.072495	468366.6875
158.082397	29753700.0
166.599594	290621.59375
201.071106	640466.625
201.291199	1234547.0
202.871506	1192399.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120318
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Methylbutyrylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120318
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120318
SCANS=3242
74.024498	132036400.0
79.688797	234791.0
114.092201	11171900.0
140.071594	776912.125
158.082794	462971.59375
172.097	239785.5
201.070801	418387.8125
201.286804	742214.1875
202.875107	767618.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120320
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Methylbutyrylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120320
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120320
SCANS=3243
52.818901	273765.8125
54.1754	249545.0
74.024399	157751296.0
114.092201	14503860.0
140.071701	930449.875
158.082596	333207.1875
173.483994	697791.3125
201.070694	744795.375
201.289993	1149141.0
202.871796	1313510.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120322
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Methylbutyrylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120322
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120322
SCANS=3244
51.081001	352772.1875
52.786301	345112.8125
56.8922	381261.40625
73.849403	482127.5
74.024399	192277696.0
114.092201	15873590.0
140.071594	1132213.0
153.254807	378061.3125
158.082703	526558.875
173.503906	720046.625
201.070908	1096015.0
201.289398	1824588.0
202.872894	1947791.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120323
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Methylbutyrylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120323
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120323
SCANS=3245
74.024597	116677104.0
100.914803	453778.3125
114.0924	10498300.0
140.072006	594952.875
141.582901	366222.90625
196.462097	426007.1875
201.070404	962703.8125
201.2883	1984034.0
202.873795	1957531.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120325
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Methylbutyrylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-3-5(2)7(11)8-4-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
INCHIAUX=HOACIBQKYRHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120325
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120325
SCANS=3246
60.186401	265859.5
74.024597	42665900.0
92.316299	264819.59375
114.0924	3796354.0
114.949501	452366.8125
173.502808	687288.125
201.070999	572350.625
201.287094	978780.6875
202.875107	1053809.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120328
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Hydroxyhippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NC(C(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120328
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120328
SCANS=3247
72.987801	488380.3125
72.992798	14451210.0
72.998001	2293656.0
73.000504	540586.0
116.536003	8600.780273
120.045303	406445.90625
120.056	35224.550781
132.045303	80773.921875
162.0755	9029.320312
173.7798	8161.069824
176.034897	31202.539062
201.828796	9273.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120330
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Hydroxyhippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NC(C(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120330
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120330
SCANS=3248
72.987801	517786.8125
72.992798	15096750.0
72.998001	2379672.0
73.000504	565000.8125
111.650002	8224.219727
120.045303	377152.09375
120.056	32296.990234
126.2939	8408.480469
132.045197	82746.03125
136.494705	7486.029785
173.519699	17487.070312
176.0354	41991.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120332
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Hydroxyhippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NC(C(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120332
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120332
SCANS=3249
67.475899	10095.269531
72.987801	519028.3125
72.992798	14483720.0
72.998001	2238429.0
73.000504	517760.0
73.033203	19268.380859
74.0084	8954.459961
120.045197	413537.40625
120.056	32804.410156
132.045395	75831.3125
141.570999	8534.679688
176.035202	34928.679688
187.790207	8383.700195
193.158493	7898.529785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120334
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Hydroxyhippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NC(C(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120334
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120334
SCANS=3250
70.7733	8658.419922
72.987801	431990.09375
72.992798	12607880.0
72.998001	2061095.0
73.000603	473708.3125
83.054604	7962.140137
120.045303	350738.6875
120.056099	28938.779297
132.045502	83319.882812
147.363098	8764.490234
176.035202	32433.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120336
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Hydroxyhippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NC(C(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120336
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120336
SCANS=3251
64.358002	9372.599609
68.089996	7574.600098
72.987801	368721.1875
72.992798	10587250.0
72.998001	1697799.0
73.000603	390584.3125
86.0383	7620.870117
86.137901	10072.19043
103.566399	9248.179688
115.477798	9612.830078
120.045303	285518.5
132.045303	75772.929688
149.319901	9487.139648
168.240204	7476.689941
176.035294	28051.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120338
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Hydroxyhippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NC(C(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120338
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120338
SCANS=3252
56.675201	6538.100098
57.145302	6985.509766
72.992699	6019316.0
95.013603	10253.179688
97.339996	8126.629883
99.606903	8831.639648
120.045303	125828.601562
123.008499	19528.359375
132.045197	24721.859375
147.860992	8782.709961
149.936401	9921.5
158.846802	137972.5
166.998596	32144.279297
173.4888	8234.599609
177.902695	15830.910156
190.173096	7900.5
193.815506	50017.289062
201.070999	14119.290039
201.289505	13597.599609
202.872894	13923.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120340
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Hydroxyhippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NC(C(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120340
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120340
SCANS=3253
60.2822	8330.459961
61.987999	15377.669922
63.0821	8718.80957
72.992699	5940179.0
73.000198	170475.40625
73.166	8310.860352
73.9963	9208.139648
88.1819	8050.740234
95.013496	16633.630859
120.045197	130921.703125
123.008499	19391.039062
130.992599	11138.80957
132.045395	26798.460938
158.846603	132883.90625
166.998306	48985.339844
176.895996	12853.820312
193.815506	51762.289062
194.905106	18366.910156
201.070602	18551.960938
201.285294	27972.410156
202.876495	24327.380859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120343
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Hydroxyhippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NC(C(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120343
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120343
SCANS=3254
61.987999	13489.94043
71.4328	9044.179688
72.8209	13328.69043
72.992699	6053965.0
73.000198	183628.0
73.165604	18738.980469
82.929001	8226.629883
93.537399	7928.419922
95.013496	17565.179688
104.9319	9610.639648
120.045197	139084.40625
123.008499	21043.980469
132.045197	24381.449219
158.846695	141083.0
166.998199	32952.898438
193.815598	49467.800781
194.905899	13120.0
201.072205	14865.480469
201.286194	44781.511719
202.875107	40799.488281
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120345
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Hydroxyhippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NC(C(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120345
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120345
SCANS=3255
61.987999	13205.110352
72.992798	5678645.0
73.000198	164285.40625
73.849098	8423.5
87.341499	9908.200195
95.013496	12034.549805
110.323402	8636.769531
120.036201	9851.160156
120.045303	141361.90625
123.008598	24697.820312
128.279297	9918.549805
132.045593	27352.419922
158.846695	125348.898438
166.998199	40526.179688
173.500702	12465.0
176.035294	11545.049805
193.815399	47914.058594
201.070801	14761.629883
201.290207	26599.150391
202.871902	28833.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120347
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Hydroxyhippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NC(C(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120347
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120347
SCANS=3256
55.497501	7656.859863
63.3419	7179.359863
63.446602	7590.450195
72.821701	9812.969727
72.992996	5217718.0
73.164902	13618.349609
95.013496	11290.240234
120.045502	128531.101562
123.008598	19308.730469
132.045593	19466.789062
147.860901	10612.780273
158.846802	163045.5
166.998993	31490.820312
177.903397	13066.570312
193.815704	54928.050781
201.070999	16266.25
201.289597	39163.070312
202.872299	38043.921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120349
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Hydroxyhippuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NC(C(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
INCHIAUX=GCWCVCCEIQXUQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120349
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120349
SCANS=3257
51.873199	5445.609863
56.3284	7058.390137
72.992798	1294796.0
73.000198	41334.0
75.211899	5867.450195
130.991806	7739.689941
132.009995	7385.100098
145.468704	6605.359863
166.998199	53058.800781
167.218307	6806.319824
176.034897	23204.019531
176.895096	22628.580078
195.988495	6550.529785
201.289093	22188.210938
202.872299	24101.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120351
PEPMASS=200.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Capryloylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120351
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120351
SCANS=3258
51.033901	319987.40625
53.875099	310347.8125
64.7845	353601.40625
72.045502	453735.6875
74.019302	2189530.0
74.024498	68818384.0
74.0298	10260720.0
74.032303	2567817.0
77.016098	298852.59375
84.045303	1070352.0
122.697197	349606.59375
126.764702	365897.1875
154.123306	547874.625
156.139099	5075495.0
173.519196	1034492.0
200.129105	17370460.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120353
PEPMASS=200.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Capryloylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120353
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120353
SCANS=3259
60.115501	243018.09375
72.0457	355512.5
74.019402	2488051.0
74.024498	69274088.0
74.0298	10385970.0
74.032303	2443921.0
84.045303	1219496.0
84.0504	342942.3125
90.926697	292886.5
98.718597	276170.3125
100.315102	269752.09375
137.0298	281459.6875
154.124298	526424.3125
156.139206	4662853.0
173.521301	711109.875
200.129105	17052680.0
200.152298	842124.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120355
PEPMASS=200.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Capryloylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120355
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120355
SCANS=3260
72.4142	311471.0
74.019302	2544289.0
74.024498	72431856.0
74.029701	11504490.0
74.032303	2467660.0
80.466904	362800.0
84.045197	935922.3125
84.050499	417408.59375
154.125107	362620.09375
156.139206	4888192.0
200.128998	19044610.0
200.152206	953232.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120357
PEPMASS=200.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Capryloylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120357
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120357
SCANS=3261
51.556198	360119.8125
62.734798	363667.8125
67.900299	317734.40625
74.019302	2157809.0
74.024498	65089920.0
74.0298	9739106.0
74.032402	2701146.0
84.045403	1037816.0
84.699699	345900.5
86.287102	390708.40625
89.903297	333591.8125
154.1241	404731.09375
156.012207	330855.6875
156.028198	364208.40625
156.139206	4529920.0
200.129196	17505400.0
207.647705	365167.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120359
PEPMASS=200.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Capryloylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120359
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120359
SCANS=3262
50.5462	293315.8125
68.021202	265404.8125
72.045502	353154.0
74.019302	2018656.0
74.024498	60597460.0
74.0298	9285515.0
74.032303	2222251.0
78.1586	331584.59375
84.0457	654283.8125
84.210297	334715.8125
156.139206	3682637.0
173.496597	1051208.0
200.129105	14804150.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120361
PEPMASS=200.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Capryloylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120361
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120361
SCANS=3263
50.066399	190296.40625
62.884602	194492.703125
67.882698	204577.09375
73.670097	206595.703125
74.019302	2045479.0
74.024498	56048880.0
74.0298	8326387.0
74.032303	2011790.0
80.184799	200710.90625
111.416901	236620.59375
120.543503	198500.796875
121.684601	220715.203125
143.313004	214066.703125
156.139206	3073123.0
173.521896	437153.40625
200.129593	618640.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120364
PEPMASS=200.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Capryloylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120364
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120364
SCANS=3264
55.260101	317692.1875
59.592999	255335.203125
73.252701	297019.59375
74.019203	2113162.0
74.024498	61876380.0
74.0298	9823538.0
74.032303	2359334.0
128.214203	300737.0
139.4077	318131.0
140.036606	324166.5
156.139206	4156472.0
200.1306	629078.8125
202.135696	581463.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120366
PEPMASS=200.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Capryloylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120366
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120366
SCANS=3265
53.4202	337203.0
60.004601	288519.5
74.019402	2133952.0
74.024498	57304560.0
74.0298	8883775.0
74.032303	2074533.0
76.095299	313019.8125
127.9198	308821.40625
135.109695	334898.6875
156.139099	3080922.0
166.581604	341868.59375
186.730606	329849.8125
191.792206	384645.6875
200.129196	397202.1875
202.134598	426645.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120369
PEPMASS=200.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Capryloylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120369
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120369
SCANS=3266
52.021599	375383.3125
74.019203	1387244.0
74.024498	39214380.0
74.0298	6043674.0
74.032303	1231078.0
77.371399	295774.1875
98.671501	323232.09375
156.139206	1774633.0
173.443207	303739.0
202.101196	375.929993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120371
PEPMASS=200.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Capryloylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120371
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120371
SCANS=3267
67.215401	186750.5
70.990196	188006.203125
74.019302	987789.625
74.024498	23115930.0
74.0298	3858626.0
74.032402	752330.0
75.5383	201432.796875
80.238998	197163.59375
112.354202	207894.703125
143.936798	225153.796875
156.139297	1588615.0
173.496506	712068.875
180.506195	214226.90625
202.102097	563.849976
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120373
PEPMASS=200.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Capryloylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120373
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120373
SCANS=3268
52.6408	324536.1875
61.630501	320829.59375
63.335499	338864.1875
69.657997	364753.8125
72.045403	1142939.0
73.849098	629682.3125
74.024498	207379696.0
74.2005	380500.09375
79.632698	356409.09375
84.045097	2660946.0
119.958199	337594.40625
154.123398	1117906.0
156.139404	13862790.0
200.129395	33405820.0
201.070496	788178.0
201.289398	1517206.0
202.872604	1287242.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120375
PEPMASS=200.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Capryloylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120375
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120375
SCANS=3269
61.983799	347979.59375
64.996803	335263.09375
72.044998	1266189.0
73.849503	697544.125
74.024399	222197504.0
74.200104	634338.875
84.045097	2896627.0
103.532997	392111.8125
104.521004	412100.0
104.558701	354971.5
125.096802	511856.09375
154.123795	833327.625
156.139404	12737910.0
173.071899	445699.1875
173.504807	643686.3125
200.129395	37005560.0
201.071198	1119383.0
201.289795	1602825.0
202.872101	2062179.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120377
PEPMASS=200.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Capryloylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120377
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120377
SCANS=3270
62.205399	380848.8125
72.045303	1376961.0
73.849403	854671.6875
74.024498	232936000.0
74.032204	5789893.0
74.2006	700022.5
84.045197	3088560.0
113.0028	383957.3125
154.1241	813401.8125
156.139404	15140360.0
166.387894	422359.59375
200.129395	41870448.0
201.289703	2169324.0
202.872299	2045578.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120380
PEPMASS=200.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Capryloylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120380
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120380
SCANS=3271
52.5667	454549.0
72.045097	1445137.0
74.024399	227485296.0
74.200104	489974.0
84.0401	433395.6875
84.044998	3204690.0
113.4487	453771.8125
154.123001	1255432.0
156.139297	14846190.0
200.129395	37705280.0
201.070694	641260.6875
201.290497	1747391.0
202.871597	1463534.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120383
PEPMASS=200.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Capryloylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120383
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120383
SCANS=3272
56.014	444631.3125
61.417198	385860.6875
62.601101	413069.59375
66.422798	472259.40625
70.937202	366627.90625
72.045403	1146462.0
74.024597	219254400.0
84.045303	2131745.0
102.487701	443244.3125
102.895103	406269.59375
154.123703	843371.1875
156.139496	12740490.0
173.483994	989634.8125
182.118393	468200.8125
194.660797	415790.40625
200.129395	36379960.0
201.071106	512872.09375
201.292999	811466.6875
202.870804	578284.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120385
PEPMASS=200.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Capryloylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120385
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120385
SCANS=3273
74.024597	121843000.0
87.729698	302106.6875
156.139496	5580077.0
173.503693	676179.875
182.117706	373438.6875
200.130707	524802.0
201.071198	744719.875
201.289902	1135529.0
202.872406	1197778.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120387
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2976435 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120387
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120387
SCANS=3274
56.013901	83506.8125
57.090801	17607.050781
58.029598	217686.0
58.0331	41846.53125
74.019302	1471919.0
74.024498	43669600.0
74.0298	6601271.0
74.032303	1592273.0
74.065598	49517.699219
84.045197	443450.3125
84.051498	52576.429688
97.017403	20954.109375
115.055496	33252.949219
131.050095	1280801.0
131.062103	83423.546875
133.066101	20086.689453
144.082596	20853.539062
160.076706	84598.53125
162.092407	3605333.0
162.108994	192944.59375
162.115997	110206.398438
188.071594	55941.949219
206.082306	6890773.0
206.106293	275496.3125
206.116592	184774.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120389
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2976435 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120389
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120389
SCANS=3275
56.014	73610.132812
58.029598	184721.59375
58.033199	31987.769531
71.509201	25711.179688
74.019203	1539380.0
74.024399	44543552.0
74.029701	7114906.0
74.032303	1609791.0
84.045197	430192.0
84.051399	53161.339844
91.629799	19726.439453
105.071198	27543.380859
115.055397	27086.589844
131.050095	1283222.0
131.062393	99446.726562
133.066101	30336.080078
136.520096	19650.550781
160.076508	100999.601562
162.092407	4079195.0
162.108994	217351.296875
162.116196	138809.90625
188.071594	58138.980469
206.082306	7319142.0
206.106506	297127.90625
206.116699	199708.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120391
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2976435 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120391
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120391
SCANS=3276
56.014	59161.96875
56.0168	39494.449219
56.548	22313.539062
57.497398	19318.140625
58.029598	166922.09375
58.033199	32418.800781
58.202499	17918.150391
60.377399	26095.050781
74.019302	1474472.0
74.024498	41505060.0
74.0298	6589677.0
74.032303	1450283.0
74.337502	21411.570312
84.045197	424401.3125
84.051399	59389.628906
94.743599	24326.830078
131.050095	1259017.0
131.062302	87453.023438
133.066193	33128.589844
155.120605	22237.689453
160.076599	114170.5
162.092407	3851322.0
162.109207	201537.796875
162.115997	123575.0
164.606903	24150.150391
172.778	23592.630859
188.072006	50899.03125
206.082306	7268009.0
206.106506	294977.3125
206.116592	198605.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120392
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2976435 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120392
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120392
SCANS=3277
56.014198	39847.539062
56.0168	27236.730469
58.029598	121701.796875
74.019302	1241245.0
74.024498	36784460.0
74.0298	5896691.0
74.032402	1367151.0
84.045303	364036.6875
84.051399	46741.421875
97.017303	25038.970703
131.050095	1086977.0
131.062195	84901.398438
136.936798	21558.109375
137.430298	21624.300781
144.082794	21229.009766
160.076508	93641.859375
162.092407	3414893.0
162.1091	195384.5
162.116196	111622.0
188.072296	49284.859375
206.082306	6332213.0
206.106506	258838.09375
206.116898	185088.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120394
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2976435 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120394
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120394
SCANS=3278
57.382401	349371.0
58.7701	412920.90625
66.331497	342712.40625
74.019302	2153881.0
74.024498	62391340.0
74.0298	9894881.0
74.032402	1935375.0
84.045601	499439.6875
131.049896	2035149.0
149.477997	381607.6875
154.259399	329204.0
162.092407	5566253.0
206.082108	11655350.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120396
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2976435 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120396
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120396
SCANS=3279
74.019203	564541.6875
74.024498	16155460.0
74.029701	2560183.0
74.032303	595014.8125
92.093697	8557.959961
131.050095	111697.203125
162.092407	1541499.0
162.108902	86116.476562
162.116196	51604.039062
172.436096	10059.740234
173.520294	13957.219727
188.071594	118847.796875
206.082199	6799058.0
206.106506	270125.0
206.116699	191719.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120399
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2976435 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120399
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120399
SCANS=3280
56.7351	9540.330078
74.019302	587141.875
74.024498	17293800.0
74.0298	2690250.0
74.032303	627857.8125
82.027496	8637.94043
131.050293	124462.296875
162.092407	1567733.0
162.108994	88075.109375
162.116196	47856.328125
188.071594	137073.09375
206.082199	8201188.0
206.106598	313745.40625
206.116806	236566.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120401
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2976435 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120401
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120401
SCANS=3281
72.686897	23338.339844
74.019203	888447.3125
74.024498	27473620.0
74.029701	4294361.0
74.032303	1031903.0
99.575104	23682.339844
131.050095	218439.5
162.0923	2997343.0
162.108795	168513.296875
162.116196	109643.398438
188.071701	192460.59375
199.899094	21744.160156
202.101196	300.059998
206.082108	5738626.0
206.1064	235621.0
206.116592	158091.40625
206.368607	20842.060547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120404
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2976435 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120404
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120404
SCANS=3282
56.131901	349580.90625
65.528702	297622.3125
74.019302	1242054.0
74.024498	31970130.0
74.0298	4763408.0
74.032303	1269349.0
74.492699	289530.09375
79.983398	341821.3125
129.118195	378199.5
162.0923	2920852.0
202.101501	320.130005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120406
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2976435 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120406
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120406
SCANS=3283
68.839798	132670.09375
74.024498	9230294.0
74.0298	1486081.0
77.258598	156512.09375
88.858398	147066.703125
110.6101	134865.40625
148.119995	140160.296875
162.0923	762222.6875
202.101395	408.709991
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120408
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2976435 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120408
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120408
SCANS=3284
74.019203	564541.6875
74.024498	16155460.0
74.029701	2560183.0
74.032303	595014.8125
92.093697	8557.959961
131.050095	111697.203125
162.092407	1541499.0
162.108902	86116.476562
162.116196	51604.039062
172.436096	10059.740234
173.520294	13957.219727
188.071594	118847.796875
206.082199	6799058.0
206.106506	270125.0
206.116699	191719.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120411
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2976435 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120411
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120411
SCANS=3285
56.7351	9540.330078
74.019302	587141.875
74.024498	17293800.0
74.0298	2690250.0
74.032303	627857.8125
82.027496	8637.94043
131.050293	124462.296875
162.092407	1567733.0
162.108994	88075.109375
162.116196	47856.328125
188.071594	137073.09375
206.082199	8201188.0
206.106598	313745.40625
206.116806	236566.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120413
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2976435 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120413
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120413
SCANS=3286
72.686897	23338.339844
74.019203	888447.3125
74.024498	27473620.0
74.029701	4294361.0
74.032303	1031903.0
99.575104	23682.339844
131.050095	218439.5
162.0923	2997343.0
162.108795	168513.296875
162.116196	109643.398438
188.071701	192460.59375
199.899094	21744.160156
202.101196	300.059998
206.082108	5738626.0
206.1064	235621.0
206.116592	158091.40625
206.368607	20842.060547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120416
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2976435 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120416
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120416
SCANS=3287
58.029598	1291417.0
58.398998	561980.5
58.568699	490821.6875
65.695602	471835.0
74.024902	232999904.0
74.200897	587791.375
84.045601	1752953.0
119.271599	431661.5
131.050598	5880887.0
140.029495	511165.6875
162.092697	18629360.0
173.5056	1050563.0
201.072296	1092311.0
201.287903	2251995.0
202.874405	2070878.0
206.082306	27418080.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120418
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2976435 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120418
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120418
SCANS=3288
58.0298	868690.8125
74.024498	262000000.0
74.200401	709112.8125
84.045097	2522203.0
99.806801	469397.3125
116.872498	498023.40625
131.050201	6746243.0
132.355606	488879.59375
151.452698	541188.875
160.076996	1003820.0
162.092499	21398990.0
187.577194	619331.3125
188.072296	622145.875
201.071396	759102.1875
201.2901	1700597.0
202.872101	1528217.0
206.082199	33180130.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120447
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2976435 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120447
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120447
SCANS=3289
58.0298	1227090.0
69.219398	521380.09375
74.024498	263218896.0
74.2005	684526.3125
84.045097	2219830.0
92.676201	464746.40625
106.702103	495919.40625
112.875198	492136.0
131.050201	6720113.0
154.097504	485882.3125
162.092499	20546950.0
173.508606	602345.1875
197.813995	587502.8125
201.070404	763354.6875
201.289993	2336426.0
202.872406	2457350.0
206.082199	30990620.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120450
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2976435 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120450
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120450
SCANS=3290
51.783001	492864.1875
58.029598	844375.8125
64.9608	543309.125
73.849098	726732.8125
74.024399	244234496.0
74.2006	539906.1875
81.484497	561267.6875
84.044998	2153351.0
90.011002	527616.3125
131.050095	6856104.0
147.838501	616839.8125
160.077499	597802.375
162.092499	16923210.0
173.483795	1338448.0
195.265305	592976.3125
201.070602	1033605.0
201.287903	2904177.0
202.874496	2875896.0
206.082306	30226170.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120452
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2976435 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120452
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120452
SCANS=3291
57.330898	521805.3125
58.029499	708453.625
74.024399	216628192.0
74.031998	5694023.0
84.045097	2071066.0
99.036903	544394.375
107.501099	678035.375
131.050003	6752736.0
151.838501	592065.125
162.092499	15239130.0
173.507904	746822.375
201.070404	1209556.0
201.2892	2475968.0
202.873001	2098938.0
206.082306	26816870.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120454
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2976435 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120454
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120454
SCANS=3292
71.975304	473026.3125
74.024399	171772000.0
162.092407	12574790.0
173.481598	1080435.0
173.724701	459231.8125
188.071396	833668.375
201.071198	1064600.0
201.287994	2597554.0
202.874207	2641725.0
205.619598	534267.875
207.978104	600316.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120458
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2976435 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120458
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120458
SCANS=3293
55.150398	441679.5
59.4245	475919.3125
62.4342	574714.3125
74.024399	191827104.0
74.031998	4812987.0
86.612099	536986.125
87.572502	516241.09375
152.887207	546622.875
162.092407	16073070.0
173.484497	1643023.0
188.071503	1538271.0
201.291107	1598533.0
202.871704	1825213.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120461
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2976435 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120461
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120461
SCANS=3294
58.876301	504116.6875
74.024399	186316096.0
131.050598	622255.375
157.335205	618732.375
162.092499	13006400.0
188.071793	1024555.0
201.071793	746083.6875
201.290604	1576351.0
202.871796	1588032.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120463
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2976435 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)NCC(=O)O
INCHI=InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
INCHIAUX=YEIQSAXUPKPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120463
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120463
SCANS=3295
51.084599	530656.8125
58.636799	506774.0
74.024399	180812896.0
79.695503	466701.09375
109.597	475530.1875
112.838898	509530.6875
162.092407	11516830.0
167.2845	617023.625
180.225998	662777.125
188.071899	1397672.0
201.071106	786349.125
201.289505	1958227.0
202.872192	2169317.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120466
PEPMASS=223.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sinapinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)/C=C/C(=O)O
INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120466
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120466
SCANS=3296
58.790401	3611.780029
73.848801	3580.26001
74.732803	3555.810059
93.035896	13072.450195
121.029999	3791.25
134.038498	4881.02002
135.045105	26473.779297
137.061096	3659.780029
141.276703	4039.76001
147.045105	21523.019531
149.024307	180987.203125
149.060898	13791.969727
163.0401	49919.351562
164.047806	2570579.0
164.064697	138022.59375
164.071793	84188.929688
173.804901	4375.97998
179.071304	3637177.0
179.090698	171680.90625
179.098602	120785.398438
193.014999	48853.179688
193.337402	4738.790039
208.037598	9308579.0
208.061401	403564.0
208.071793	289482.3125
223.061203	4681786.0
223.088196	167650.703125
223.100098	135971.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120468
PEPMASS=223.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sinapinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)/C=C/C(=O)O
INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120468
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120468
SCANS=3297
57.6446	62067.300781
61.649799	69883.273438
71.026001	60567.308594
78.9739	67626.351562
90.664101	60955.871094
91.975502	74992.726562
123.766502	71138.703125
149.024597	172767.203125
164.047806	3192177.0
165.755096	76568.257812
173.518997	132608.796875
179.071396	4966120.0
179.089996	221361.203125
193.016602	74726.84375
202.101593	349.059998
204.532501	66489.328125
208.037704	14029790.0
208.061401	592530.1875
208.072098	447521.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120471
PEPMASS=223.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sinapinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)/C=C/C(=O)O
INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120471
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120471
SCANS=3298
61.153198	29425.150391
149.023895	35668.25
154.974594	50957.011719
164.047699	507208.5
179.071304	934009.1875
202.101501	431.600006
208.037598	2502731.0
208.0616	109548.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120474
PEPMASS=223.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sinapinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)/C=C/C(=O)O
INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120474
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120474
SCANS=3299
53.002998	101737.796875
65.003197	286090.1875
77.039597	114723.0
93.0345	11325560.0
104.026604	71425.1875
104.267197	74364.890625
105.035004	78591.296875
107.049896	76600.453125
117.034401	77996.257812
121.029503	11459290.0
122.033203	93492.992188
132.022003	84933.9375
134.037399	263070.1875
135.045197	2467502.0
147.044998	90276.09375
148.016693	498359.3125
149.024399	10860760.0
152.011795	64351.191406
163.040207	2762314.0
164.048004	9540091.0
165.019394	2776763.0
179.071304	2054583.0
193.014297	12244230.0
194.018005	68724.820312
201.069702	72315.742188
201.289993	156406.703125
202.873993	152627.09375
207.030396	157767.296875
208.037704	14877460.0
209.040497	116295.101562
223.061096	6738255.0
233.684204	64660.71875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120504
PEPMASS=223.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sinapinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)/C=C/C(=O)O
INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120504
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120504
SCANS=3300
53.003201	154295.09375
58.490799	78499.6875
60.562698	80542.132812
65.003098	275466.5
68.417198	85980.4375
77.039703	127826.898438
93.034401	12112150.0
94.0373	88000.328125
105.034401	97823.023438
113.793098	92222.382812
116.375603	90836.726562
121.029404	10793830.0
129.339096	89119.429688
134.037598	279623.09375
135.033905	175074.0
135.045197	2275289.0
137.961899	105540.898438
147.044601	185967.59375
148.016602	531004.8125
149.024399	10448710.0
163.040207	2184510.0
164.047897	10357020.0
165.019501	2421894.0
173.484497	115864.101562
179.071304	2105501.0
193.014206	10855870.0
201.287292	262307.0
202.875397	242494.90625
208.037796	16524520.0
223.061096	7374155.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120506
PEPMASS=223.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sinapinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)/C=C/C(=O)O
INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120506
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120506
SCANS=3301
53.003101	184719.5
65.003098	137091.796875
65.174301	87494.992188
77.039803	112186.703125
79.6381	83044.84375
81.314598	78739.046875
93.0345	10061050.0
104.026497	96805.882812
113.928902	76357.796875
116.379799	100668.296875
121.029503	10489310.0
134.037506	238221.203125
135.045303	2196021.0
144.468399	97319.21875
147.044693	103392.296875
148.016602	616343.1875
149.024399	9661727.0
163.040207	2562438.0
164.048004	9884237.0
165.019394	2779612.0
179.071304	2046425.0
193.014297	11126400.0
201.071198	152383.0
201.289307	286766.8125
202.872803	235134.59375
207.029999	131049.296875
208.037704	15602880.0
209.0401	108327.5
219.503799	85071.257812
223.061096	6486534.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120509
PEPMASS=223.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sinapinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)/C=C/C(=O)O
INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120509
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120509
SCANS=3302
53.003201	121915.601562
56.064899	69945.796875
57.028801	71531.65625
60.402699	64539.671875
61.851398	69279.84375
65.003304	299598.40625
66.615997	80293.40625
77.039803	90417.273438
79.795502	62316.601562
93.0345	9821791.0
110.457703	72170.507812
121.029503	9626490.0
134.037399	222118.5
135.045197	1888831.0
145.179092	73956.28125
148.016495	445373.0
149.024506	8246501.0
163.040298	2162993.0
164.048004	8578199.0
165.019501	2250667.0
179.071396	2029596.0
193.014297	10084400.0
201.289398	302522.0
202.871994	281807.3125
207.029297	83033.023438
208.037704	14606570.0
223.061096	6382304.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120511
PEPMASS=223.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sinapinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)/C=C/C(=O)O
INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120511
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120511
SCANS=3303
53.003101	116818.296875
53.982201	56677.28125
64.917	72561.460938
65.003197	263858.90625
77.039597	138509.296875
83.014801	67999.648438
86.306602	72405.851562
89.039398	80831.59375
93.0345	9150544.0
94.9935	59229.148438
103.609596	75084.046875
104.793503	70568.992188
105.034698	79670.828125
121.029503	9033053.0
134.037704	224040.0
135.045197	2043252.0
147.045197	143205.90625
148.016602	390523.3125
149.024399	8783618.0
163.040207	2092551.0
164.048004	8742134.0
165.019501	2276077.0
179.071304	1817446.0
180.291794	65357.25
184.127502	65542.84375
193.014297	9149056.0
196.445297	74584.007812
201.072006	102388.796875
201.287598	252339.703125
202.875702	203889.40625
207.029999	120264.703125
208.037704	13517890.0
223.061096	5560169.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120514
PEPMASS=223.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sinapinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)/C=C/C(=O)O
INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120514
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120514
SCANS=3304
70.392197	13896.030273
75.787804	15211.719727
92.676399	14533.599609
147.045395	47838.691406
149.024902	46571.628906
158.987793	20524.380859
164.048004	2002708.0
165.050797	20318.080078
179.071396	3136205.0
180.074203	20563.599609
201.070694	21134.630859
201.285004	27277.259766
202.876602	26235.550781
203.014206	21137.240234
208.037598	8297618.0
209.040894	79727.539062
223.061493	38283.628906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120516
PEPMASS=223.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sinapinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)/C=C/C(=O)O
INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120516
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120516
SCANS=3305
70.066399	12431.379883
75.724899	12310.5
85.673599	12742.69043
141.017303	14882.620117
147.044907	26000.5
149.024902	47136.921875
149.0616	14843.759766
158.987503	27630.589844
164.048004	1643955.0
179.071396	2642587.0
180.074493	31258.220703
201.070999	19928.990234
201.2892	65210.039062
202.873306	63294.570312
202.994293	19142.640625
203.014206	17026.130859
208.037598	7251695.0
208.866898	13825.530273
209.041	70305.609375
223.061401	36736.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120518
PEPMASS=223.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sinapinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)/C=C/C(=O)O
INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120518
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120518
SCANS=3306
73.826202	9027.570312
91.102501	9482.450195
94.737701	9284.870117
147.044998	32199.660156
149.024307	54083.921875
158.988297	17451.970703
164.047897	1795395.0
179.071198	2725913.0
180.0737	19872.630859
183.006607	12041.360352
193.014099	12024.580078
201.071396	21428.830078
201.289795	33222.839844
202.872406	28340.880859
202.994507	14968.30957
203.013397	13953.290039
207.212204	11790.980469
208.037598	7629261.0
209.040894	72591.890625
223.061295	52241.421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120521
PEPMASS=223.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sinapinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)/C=C/C(=O)O
INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120521
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120521
SCANS=3307
61.180099	11908.629883
72.778503	10945.040039
90.694298	10345.129883
147.045395	24071.660156
149.024597	55723.039062
158.987106	12366.290039
159.024902	15119.19043
164.047897	1943291.0
179.071198	2898660.0
180.074493	23047.419922
193.014893	22263.859375
201.072906	15351.299805
201.285797	37859.398438
202.875793	38735.660156
202.994003	21574.179688
203.015198	21380.960938
204.992706	16591.419922
207.208206	15953.790039
208.037598	7884309.0
209.041107	70640.65625
223.061295	51754.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120523
PEPMASS=223.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sinapinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)/C=C/C(=O)O
INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120523
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120523
SCANS=3308
71.534302	11079.509766
97.348999	10991.330078
137.492096	10798.860352
147.045105	26523.810547
149.024399	40670.910156
149.885101	11050.870117
158.988007	14066.599609
164.048004	1767765.0
165.0513	16480.910156
173.503799	17500.980469
173.935501	13851.230469
179.071396	2756992.0
180.074402	29403.800781
193.015503	23619.810547
201.072403	25582.960938
202.994705	13895.0
203.015701	20856.130859
204.993607	18639.039062
208.037704	7179154.0
209.041397	66905.460938
223.061005	64099.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120526
PEPMASS=143.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutaconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C\C(=O)O)/CC(=O)O
INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120526
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120526
SCANS=3309
54.907799	4566.149902
56.720001	4607.140137
63.431999	4272.629883
76.572701	4601.339844
87.4123	4913.120117
92.352303	5041.509766
97.931503	5155.160156
98.938904	17564.900391
99.044899	711488.5
99.053001	70530.03125
99.056702	27398.300781
173.500702	6911.930176
202.101501	260.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120528
PEPMASS=143.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutaconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C\C(=O)O)/CC(=O)O
INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120528
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120528
SCANS=3310
58.9207	6115.689941
66.0867	5967.220215
82.083801	6707.740234
90.295303	6751.149902
98.939201	16629.890625
99.044899	552099.1875
99.052902	55399.710938
149.542496	6804.540039
157.208694	6636.700195
203.995895	7337.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120530
PEPMASS=143.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutaconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C\C(=O)O)/CC(=O)O
INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120530
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120530
SCANS=3311
57.950001	7867.759766
60.5896	5591.720215
98.939903	12875.5
99.044899	424835.6875
99.053001	45076.390625
104.136597	5972.600098
110.310699	6693.529785
117.9795	6151.430176
193.372696	5959.720215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120532
PEPMASS=143.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutaconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C\C(=O)O)/CC(=O)O
INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120532
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120532
SCANS=3312
73.109596	7667.839844
75.462502	8356.94043
81.034203	97531.65625
96.941299	8495.769531
98.774696	32652.009766
99.044701	17257640.0
99.316101	27523.880859
116.0252	8629.889648
173.483994	11843.660156
201.291901	24597.619141
202.870102	23976.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120534
PEPMASS=143.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutaconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C\C(=O)O)/CC(=O)O
INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120534
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120534
SCANS=3313
81.034302	91042.773438
85.466698	8945.040039
98.774101	43330.449219
99.044701	14242160.0
99.316399	37037.480469
100.898697	8815.150391
143.035995	10470.5
201.070496	19007.550781
201.291199	31470.449219
202.871201	37208.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120536
PEPMASS=143.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutaconic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C\C(=O)O)/CC(=O)O
INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120536
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120536
SCANS=3314
59.225899	7771.589844
64.867699	6651.5
66.267502	8109.02002
69.858498	8513.55957
98.772797	26020.730469
99.044701	17796340.0
99.317703	26846.269531
201.289001	17855.519531
202.873596	16064.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120539
PEPMASS=143.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutaconic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C\C(=O)O)/CC(=O)O
INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120539
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120539
SCANS=3315
60.946999	8027.810059
73.890404	9073.669922
98.773003	37078.839844
99.044701	18592850.0
99.317398	32595.080078
142.376007	7764.779785
160.238907	8395.30957
201.071106	17571.609375
201.287994	26332.720703
202.875107	25139.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120541
PEPMASS=143.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutaconic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C\C(=O)O)/CC(=O)O
INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120541
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120541
SCANS=3316
50.931499	8795.469727
82.117699	8678.160156
97.356201	11353.80957
98.773903	17592.75
99.044701	15463880.0
99.316803	14117.540039
173.501694	10901.730469
201.070801	17879.619141
201.290497	16664.109375
202.870895	15612.530273
207.259094	8846.370117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120543
PEPMASS=143.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutaconic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C\C(=O)O)/CC(=O)O
INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120543
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120543
SCANS=3317
51.241001	7433.089844
54.2938	7280.430176
98.7742	15642.040039
99.044701	11360870.0
99.316399	12041.400391
129.340805	9613.200195
131.268799	8407.830078
141.644608	8607.160156
201.071304	12073.820312
201.289795	18493.820312
202.871307	20937.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120545
PEPMASS=143.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutaconic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C\C(=O)O)/CC(=O)O
INCHI=InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
INCHIAUX=WKRBKYFIJPGYQC-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120545
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120545
SCANS=3318
50.828098	8360.410156
50.946899	9076.549805
71.868599	7801.040039
72.292503	8222.450195
98.772697	10356.839844
99.044701	6521809.0
99.317497	10408.009766
135.190399	8513.349609
139.704895	8677.919922
201.070496	17770.460938
201.285797	24450.009766
202.876495	24215.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120546
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Indolylformic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc([nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120546
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120546
SCANS=3319
54.771999	376948.3125
60.310501	340979.09375
88.674202	349127.59375
114.773903	360158.1875
116.0504	258700096.0
116.0606	22114720.0
116.065201	8599520.0
131.770493	389330.59375
160.040207	11327350.0
179.657593	390827.5
203.164795	407340.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120548
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Indolylformic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc([nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120548
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120548
SCANS=3320
54.2159	446307.8125
54.744999	481799.40625
82.468803	455032.0
94.897102	435292.90625
103.402397	402803.0
116.0504	264828896.0
116.0606	21370800.0
116.065201	9356634.0
130.906601	431497.1875
152.093506	401421.1875
160.040298	12316890.0
160.189407	382344.59375
186.117294	520880.6875
202.101501	257.600006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120549
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Indolylformic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc([nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120549
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120549
SCANS=3321
53.860802	435311.59375
56.487701	458438.8125
85.957901	403437.6875
102.410599	491549.8125
116.0504	246992400.0
116.0606	19685540.0
116.065102	8581801.0
127.917099	506060.59375
129.602493	461413.0
160.040207	11637700.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120551
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Indolylformic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc([nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120551
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120551
SCANS=3322
65.905602	391943.5
69.122704	402913.0
89.861603	355960.1875
116.0504	196814800.0
116.0606	15918250.0
116.065102	6643803.0
138.463104	415442.90625
160.040298	8942100.0
161.494598	376312.09375
177.942703	348337.5
190.073593	468192.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120553
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Indolylformic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc([nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120553
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120553
SCANS=3323
63.105701	305106.59375
74.6427	298730.09375
100.540901	296729.1875
116.0504	151706208.0
116.0606	12123880.0
116.065201	5423710.0
160.040298	7434998.0
173.498306	1206190.0
175.158096	330146.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120556
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Indolylformic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc([nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120556
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120556
SCANS=3324
71.639099	57849.851562
107.742401	65616.429688
115.043098	133129.203125
116.050301	111023504.0
116.0606	8552952.0
116.065002	3796948.0
117.871101	57241.140625
160.0401	611352.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120558
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Indolylformic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc([nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120558
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120558
SCANS=3325
50.247101	365338.40625
83.418198	297816.59375
95.169998	274801.0
116.050301	213780192.0
116.0606	15964270.0
116.064903	7301764.0
138.514008	314470.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120560
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Indolylformic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc([nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120560
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120560
SCANS=3326
72.4776	398560.09375
116.050301	224375904.0
116.060699	19845220.0
116.065102	7155055.0
173.518799	1698138.0
202.101593	357.410004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120562
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Indolylformic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc([nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120562
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120562
SCANS=3327
56.3787	446698.8125
75.053001	430452.8125
83.737503	425041.0
112.4319	381927.3125
116.0504	133499504.0
116.060699	10349610.0
116.065002	4435969.0
165.247406	444882.3125
202.101196	367.160004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120565
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Indolylformic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc([nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120565
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120565
SCANS=3328
54.179699	215976.703125
72.499702	211728.203125
99.248001	238381.40625
116.0504	53583912.0
116.060699	4247112.0
116.065102	1677744.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120566
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Indolylformic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc([nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120566
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120566
SCANS=3329
67.599297	411884.40625
82.582199	376220.3125
95.339104	403230.59375
100.9254	1134715.0
115.042503	717254.125
116.050301	359867488.0
117.928398	1754756.0
160.040298	12207700.0
201.072296	476528.09375
201.286301	786692.375
202.874405	535644.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120568
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Indolylformic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc([nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120568
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120568
SCANS=3330
57.671902	470945.40625
79.058601	387101.5
81.653198	388956.09375
100.925598	736458.8125
115.042603	707396.1875
116.050301	397835584.0
117.928299	1748224.0
135.808197	531842.875
160.040298	10296110.0
201.070908	654579.875
201.2901	862139.125
202.872604	651848.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120571
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Indolylformic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc([nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120571
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120571
SCANS=3331
53.730499	390958.40625
100.925903	947581.125
115.042702	850611.625
115.709297	444257.59375
116.050301	400643808.0
116.3936	492891.6875
117.928299	1874974.0
160.040298	11859160.0
201.070694	727155.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120574
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Indolylformic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc([nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120574
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120574
SCANS=3332
50.501202	419656.59375
52.4491	420259.8125
97.525902	451751.09375
100.925797	1398100.0
115.042297	554118.3125
116.050301	394245696.0
117.928101	1550026.0
160.040298	9814973.0
201.070602	821664.125
202.870193	855244.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120577
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Indolylformic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc([nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120577
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120577
SCANS=3333
60.661701	535587.375
61.829102	477166.3125
100.925598	1277602.0
111.848099	517378.6875
115.948898	519028.8125
116.050301	397830016.0
117.927902	1356724.0
160.040298	9989425.0
201.290207	979513.8125
202.871094	764971.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120578
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Indolylformic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc([nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120578
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120578
SCANS=3334
71.485703	458871.8125
81.294296	438052.90625
109.029999	464632.3125
116.050301	349631808.0
117.928497	580193.125
141.806198	479384.5
174.238205	512172.1875
179.514099	497520.3125
201.070908	1028054.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120582
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Indolylformic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc([nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120582
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120582
SCANS=3335
55.278599	385278.6875
67.660797	411812.3125
78.212799	449538.59375
116.050301	314751712.0
117.928001	661202.625
173.4823	766414.125
201.288696	651317.125
202.873306	779490.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120584
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Indolylformic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc([nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120584
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120584
SCANS=3336
50.942101	439421.1875
52.9431	351902.3125
55.367901	380855.09375
57.451801	388666.59375
61.0854	377049.59375
63.564098	396840.5
115.949203	526865.3125
116.050301	284612896.0
117.928299	988265.125
131.586105	431431.40625
183.558105	434453.90625
201.071304	877966.6875
201.289795	1676381.0
202.872498	1703800.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120586
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Indolylformic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc([nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120586
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120586
SCANS=3337
56.7896	380956.1875
86.354103	454554.0
96.680298	465450.1875
102.570702	441221.0
115.949303	716092.8125
116.050301	286475104.0
117.928001	705846.8125
148.441803	460345.09375
174.1707	504989.5
201.070694	639463.8125
201.291397	1575792.0
202.870605	1418548.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120588
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Indolylformic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)cc([nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120588
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120588
SCANS=3338
53.843601	355166.90625
58.538101	315939.8125
60.062	342116.6875
66.286003	371900.8125
74.354897	372293.8125
78.130898	333315.8125
104.381599	356919.8125
115.708	383773.3125
115.948898	524796.125
116.050301	261920704.0
117.928398	703074.6875
135.307007	453487.09375
160.038895	391683.90625
173.505295	522143.6875
201.071198	810743.625
201.291504	977825.125
202.870499	974443.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120589
PEPMASS=227.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-resveratrol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120589
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120589
SCANS=3339
65.003403	41161.960938
65.039597	67369.65625
83.191399	46241.910156
86.464798	35829.269531
93.0345	203911.90625
107.050697	68117.78125
115.055099	789111.875
117.034401	800032.125
117.044502	61860.078125
119.050003	574252.625
129.071198	51808.019531
141.070801	439351.6875
142.043304	52877.089844
143.050095	8725532.0
143.064102	523870.09375
143.069702	262268.3125
143.894806	38152.519531
144.058502	56306.300781
145.029099	219497.09375
153.071793	52788.421875
156.057693	166225.40625
157.065704	702770.6875
159.081497	1063598.0
167.050095	151848.296875
168.059097	46395.261719
173.519806	86579.90625
180.057907	144176.5
181.065903	523126.90625
182.073593	714795.125
183.046204	89719.53125
183.081406	955706.1875
184.053207	229196.203125
185.060699	4402564.0
185.089996	121920.101562
209.061493	60435.171875
225.055695	122084.898438
227.071503	17461170.0
227.098297	663668.625
227.110504	525031.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120591
PEPMASS=227.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-resveratrol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120591
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120591
SCANS=3340
53.559101	79625.40625
93.034698	137542.703125
115.055199	890245.0
117.0345	1099954.0
119.050102	685412.375
141.070999	520636.6875
143.050095	11364920.0
143.064194	704141.125
143.069702	357144.1875
145.029297	271438.1875
156.059296	155266.5
157.065903	907653.375
159.081406	1300350.0
167.0504	218871.0
173.497406	148639.09375
180.059097	136156.59375
181.065994	700023.625
182.073593	1015105.0
183.045502	95545.8125
183.081406	1312107.0
184.052704	310447.90625
185.060699	5480720.0
225.056503	114848.898438
227.071503	24000130.0
227.098602	876512.875
227.110199	725009.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120592
PEPMASS=227.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-resveratrol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120592
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120592
SCANS=3341
61.8624	88038.109375
74.309799	89163.476562
75.001404	96833.007812
77.997803	93173.570312
79.047997	86999.65625
93.034203	245700.796875
115.055199	794356.125
117.0345	921376.875
119.050003	592587.0
141.070999	565642.8125
143.050095	10187890.0
143.064194	675796.875
145.029404	273092.8125
156.058807	213514.0
157.065704	908132.625
159.081406	1112847.0
167.050903	115416.398438
173.498199	224598.40625
180.057297	174231.0
181.065903	581343.625
182.073593	982887.3125
183.045898	164051.0
183.081497	1288024.0
184.052597	239262.40625
185.060699	5164147.0
185.080994	279685.3125
202.101395	261.200012
225.057007	205111.296875
227.071503	23703320.0
227.098495	902597.375
227.110397	746754.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120594
PEPMASS=227.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-resveratrol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120594
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120594
SCANS=3342
59.576698	77597.84375
75.817902	72930.859375
93.035103	149851.0
115.055199	529797.8125
117.034401	681414.0
119.050003	480198.3125
141.070801	437675.3125
143.050095	7295163.0
143.064102	429432.1875
145.029495	262219.5
156.057693	95372.757812
157.065598	549632.125
159.081406	761070.5
167.050995	82135.296875
173.497299	156439.09375
181.065399	439148.09375
181.081207	132458.5
182.073593	654015.1875
183.081299	869890.875
184.053696	173105.703125
185.060699	3969239.0
212.049194	90816.601562
225.056396	122252.796875
227.071503	17868590.0
227.098297	659992.8125
227.110397	545626.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120596
PEPMASS=227.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-resveratrol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120596
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120596
SCANS=3343
105.799004	57320.179688
106.732399	50912.441406
115.055199	503938.59375
117.0345	378812.09375
119.050003	287409.59375
141.070801	275284.1875
143.050095	4637486.0
143.064194	297959.59375
145.030106	91935.9375
156.057999	132554.40625
157.065704	356583.0
159.081406	438119.8125
167.050995	93190.65625
180.058395	79641.65625
181.065704	304817.09375
182.073303	308771.09375
183.081406	543616.125
184.053101	128831.203125
185.060593	2108822.0
202.101196	276.75
209.348099	58206.691406
227.071594	10159760.0
227.098404	383643.6875
227.110504	287122.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120598
PEPMASS=227.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-resveratrol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120598
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120598
SCANS=3344
60.679199	14844.209961
65.920502	12381.830078
68.079002	16205.070312
89.203697	14852.469727
90.788498	14680.219727
93.034401	59067.660156
96.007698	12709.259766
107.050102	164692.296875
107.0588	31602.939453
117.035103	30637.029297
119.050201	66881.40625
133.029205	41213.730469
141.070694	387218.3125
143.050095	1438509.0
143.064102	67290.867188
143.069901	57374.96875
145.029404	115349.398438
155.087006	26836.029297
157.065704	2168721.0
157.081497	115328.296875
157.087906	64946.390625
158.979294	23558.439453
159.081406	2549290.0
159.097794	125307.398438
159.104599	81192.273438
165.070908	68388.109375
167.050995	29533.560547
168.057693	94638.40625
181.065994	251262.90625
182.073395	84114.703125
183.081406	2980901.0
183.1017	122364.796875
183.109802	88244.023438
184.052902	48636.75
185.060593	7732977.0
185.080902	332646.1875
185.089706	244371.296875
199.076202	111781.398438
209.060806	180853.40625
211.040497	16958.740234
212.048004	261927.0
225.056	170511.296875
227.071396	17336510.0
227.098206	606331.8125
227.110504	529518.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120600
PEPMASS=227.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-resveratrol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120600
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120600
SCANS=3345
58.088299	83159.046875
60.8274	98240.523438
61.611401	109084.898438
74.690399	89840.140625
94.107101	113366.398438
113.051804	128930.398438
141.070908	318301.59375
143.050095	1150105.0
157.065704	2046284.0
159.081299	2241423.0
173.497803	156413.203125
173.861801	96349.898438
181.065903	187415.796875
183.081406	2835060.0
185.060593	7339389.0
202.101395	347.040009
209.061996	210059.5
212.049103	246752.703125
219.522797	105412.203125
225.056305	218325.90625
227.071396	10339160.0
227.098099	417075.09375
227.110504	292334.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120602
PEPMASS=227.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-resveratrol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120602
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120602
SCANS=3346
57.546398	45303.621094
59.844501	52326.628906
75.082901	49645.570312
126.249496	47400.738281
141.071503	70768.882812
143.050095	301194.1875
157.065796	505121.59375
159.081604	507455.5
183.081406	584460.625
185.060699	1721426.0
202.101807	453.799988
227.071503	2061291.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120604
PEPMASS=227.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-resveratrol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120604
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120604
SCANS=3347
77.759697	16460.630859
85.190399	11827.0
93.489899	13566.110352
112.986298	26728.759766
128.355606	12855.44043
141.071594	18522.800781
143.050003	60312.941406
143.061295	14873.480469
157.065598	104250.796875
158.978195	48775.460938
159.081299	99969.5625
159.097	19474.5
159.102493	11777.530273
162.999496	30213.269531
173.499893	28008.089844
183.081497	158047.5
185.060593	309775.1875
190.316299	13349.139648
202.101807	415.450012
225.055801	16020.040039
227.071396	392572.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120606
PEPMASS=227.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-resveratrol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120606
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120606
SCANS=3348
57.629601	427547.90625
65.039597	713355.1875
75.310799	449651.5
78.078903	509843.0
81.034599	478108.09375
93.034599	2589450.0
95.049698	641284.3125
107.050301	901871.0
115.055199	9824841.0
117.026703	590831.3125
117.0345	9737256.0
119.050102	7223323.0
129.070206	510453.8125
139.055496	467463.40625
141.070908	6584745.0
142.042206	553341.875
143.050095	100537600.0
144.056198	414832.40625
145.029297	2506541.0
155.087402	965047.1875
156.057999	2662834.0
157.065903	8424236.0
159.081604	11762690.0
165.071396	566236.5
167.0504	1801947.0
168.058395	1040138.0
170.394104	505677.8125
180.058105	1605410.0
181.065704	7162054.0
182.073502	9480258.0
183.044693	1594781.0
183.081406	14079890.0
184.052795	2508208.0
185.060593	54061448.0
201.071396	902233.875
209.0625	515952.09375
211.071793	443745.90625
225.055801	2343418.0
227.071304	264776800.0
228.074097	606944.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120608
PEPMASS=227.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-resveratrol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120608
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120608
SCANS=3349
55.6506	689377.125
58.818802	604434.8125
58.844101	618717.3125
63.240101	589126.875
115.054901	2724455.0
117.034599	3092098.0
119.050201	2340493.0
141.070908	1860994.0
143.050095	33030300.0
143.062897	1661545.0
145.029404	826014.375
156.0578	777508.6875
157.065506	2920403.0
159.081696	3762525.0
165.070007	707430.8125
167.050995	830099.1875
180.059097	865293.8125
181.065704	3642097.0
182.073593	3544951.0
183.081207	4130273.0
184.051697	1017704.0
185.060593	19641240.0
201.070694	1404133.0
201.290405	1411503.0
202.872192	1378208.0
227.071304	84487840.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120610
PEPMASS=227.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-resveratrol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120610
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120610
SCANS=3350
57.9739	217269.296875
60.909599	256935.0
65.039398	238895.90625
70.101402	230653.09375
72.879898	246006.296875
76.461502	248397.40625
83.2939	260037.59375
93.034698	568956.8125
115.055099	1575467.0
117.0345	1844960.0
119.050201	1473556.0
141.070999	847829.8125
142.042801	311794.59375
143.050095	18279190.0
145.029694	531773.3125
156.057297	432451.8125
157.065903	1644533.0
159.081497	1850746.0
166.898102	243173.796875
167.050598	306202.0
181.065506	1527911.0
182.073593	2067217.0
183.044601	269135.6875
183.081406	2635888.0
184.052505	393705.5
185.060593	10429310.0
201.070297	328472.09375
201.291595	614091.8125
202.871201	491880.40625
225.054306	318985.09375
227.071304	45628220.0
228.074905	533353.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120612
PEPMASS=253.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chrysin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120612
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120612
SCANS=3351
54.889	191862.203125
56.7953	182481.59375
63.0238	12078460.0
63.027901	2108438.0
64.299797	195790.203125
65.002998	5721453.0
65.007401	903265.875
73.465797	198381.703125
79.0187	221146.59375
83.013802	396494.0
89.002998	1022250.0
95.8834	256863.40625
101.039497	1478826.0
107.013603	3726225.0
115.055199	868171.0
117.035004	214307.90625
119.050102	3588170.0
121.029099	224921.40625
139.055496	560493.375
143.050095	8053990.0
145.029297	3291309.0
151.003906	898712.1875
155.050507	517165.90625
157.066696	331016.3125
165.070908	1051784.0
167.050095	1262523.0
171.082596	273101.59375
173.496094	840488.5
180.058197	780036.125
181.065903	1561537.0
183.045395	414436.8125
185.060593	959655.375
187.040604	432588.6875
197.059692	403207.0
208.053696	308889.09375
209.060806	3660400.0
211.039993	1024009.0
253.050705	71133856.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120614
PEPMASS=253.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chrysin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120614
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120614
SCANS=3352
53.743099	226747.203125
60.711201	258212.296875
60.721401	246569.40625
63.0238	12365460.0
63.027901	2282954.0
64.835503	226418.59375
65.002998	5352558.0
65.007401	1020045.0
68.505501	211239.796875
77.160896	248862.5
79.019096	265915.5
82.014	241150.5
83.013802	369676.40625
89.002998	907052.3125
97.0149	311788.40625
101.039398	1576092.0
106.144302	236158.0
107.013702	4195515.0
115.055298	975589.125
119.050102	3982894.0
121.030098	262226.0
139.055603	468143.09375
143.050095	9086114.0
143.064102	533831.875
145.029404	3738135.0
148.016693	562530.0
151.003494	1001944.0
152.063293	282900.3125
153.071701	370632.5
155.050507	716970.8125
165.070908	1533131.0
167.050293	1012676.0
180.058105	1310179.0
181.065704	1924687.0
183.045593	403171.0
185.060593	1245745.0
187.041199	309481.8125
202.101593	204.110001
209.060898	3950599.0
211.039902	723751.1875
225.056396	497005.8125
253.050705	71629360.0
253.083298	2255276.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120615
PEPMASS=253.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chrysin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120615
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120615
SCANS=3353
60.493	159785.0
63.0238	12589190.0
63.027901	2395948.0
65.002998	5699106.0
65.007401	1004375.0
79.0187	315533.09375
81.297798	169101.0
83.014099	206994.09375
89.003098	1162503.0
101.039497	1648669.0
107.013702	3750251.0
115.055199	913931.375
117.034698	196207.296875
119.050102	3438387.0
121.0298	396725.5
139.055298	454114.59375
143.050095	8999567.0
143.064301	639794.375
145.029404	4220226.0
148.016693	276029.1875
151.003693	1173363.0
152.063797	353632.5
153.071594	277994.90625
155.050797	422280.0
157.066299	351044.8125
160.432205	199443.59375
165.070999	1535618.0
167.050293	1403222.0
171.082703	209943.5
173.498199	1213947.0
180.058105	1025614.0
181.065903	1609990.0
183.045395	520742.6875
185.060501	1161334.0
187.041306	260072.0
202.101395	256.790009
206.795197	210297.40625
208.054092	377613.3125
209.060898	3206153.0
211.039993	728219.8125
211.061203	269644.1875
215.839096	195853.59375
225.056305	280501.59375
253.050705	65368072.0
253.083206	2036676.0
253.097794	1608712.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120617
PEPMASS=253.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chrysin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120617
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120617
SCANS=3354
63.0238	13002760.0
63.027901	2372664.0
65.002998	5806885.0
65.007401	987737.125
79.018997	317336.6875
83.013702	623355.3125
89.003197	1262748.0
101.039398	1920429.0
107.013496	3991569.0
109.110802	254377.5
115.055099	817058.8125
115.063004	250414.0
119.050003	3168351.0
121.030197	304758.3125
139.055405	632259.875
143.050095	8810791.0
143.064301	630112.625
145.029404	3949714.0
151.003204	1126543.0
155.051102	531121.875
165.070999	1310913.0
167.050095	1365602.0
169.066101	349478.6875
171.082306	217525.59375
180.058105	1070295.0
181.065903	1773154.0
181.085403	355718.09375
185.060394	1102647.0
187.040695	297684.5
197.061203	272674.40625
202.101395	228.339996
208.054092	353813.0
209.060806	3616154.0
211.040207	887270.3125
225.056396	489865.1875
253.050598	66732740.0
253.083298	2076448.0
253.097504	1681298.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120619
PEPMASS=253.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chrysin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120619
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120619
SCANS=3355
59.054401	210526.203125
63.0238	12343610.0
63.027901	2423600.0
65.002998	5349570.0
65.007301	955134.3125
79.019203	347973.5
83.013901	498106.3125
83.018898	256147.90625
89.002998	1038744.0
101.039299	1734179.0
107.013702	3787400.0
115.055298	733081.8125
117.034698	372382.6875
119.050003	3232673.0
139.055801	502381.8125
143.050095	8258380.0
143.063797	477732.3125
145.029404	3823433.0
151.003296	1302477.0
153.071198	467034.90625
155.0513	423199.09375
165.070908	1774990.0
167.050095	1251463.0
171.081802	356803.59375
173.495895	801655.5
180.058105	832812.6875
181.065704	1742464.0
185.060699	1292604.0
187.039703	337163.0
202.100998	248.220001
208.053299	372126.0
209.060806	3469346.0
211.039902	859455.875
225.057907	269619.3125
253.050705	69474352.0
253.083298	2321487.0
253.097595	1795221.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120621
PEPMASS=253.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chrysin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120621
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120621
SCANS=3356
66.2248	187050.796875
84.231499	153603.09375
107.014198	310829.90625
112.248703	174114.40625
143.050003	866279.6875
145.029495	445982.09375
145.959595	159685.90625
151.003494	636418.375
165.070694	930007.5
167.051697	373235.3125
171.082306	191339.796875
180.058105	1158515.0
181.065796	1496477.0
183.045593	349001.59375
185.060593	849183.875
187.041397	306386.6875
197.061707	164521.90625
200.589401	158667.296875
202.101593	432.130005
208.053604	181308.0
209.060806	8154808.0
209.085205	262400.40625
211.039703	1317679.0
225.055496	531029.0
230.5401	171318.09375
253.050598	118374304.0
253.083206	3655270.0
253.097198	3092707.0
254.054703	235794.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120623
PEPMASS=253.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chrysin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120623
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120623
SCANS=3357
95.4617	211140.296875
107.014099	466630.1875
128.706802	250835.59375
143.0504	969829.3125
145.030106	400050.5
151.003906	693304.6875
163.2883	235144.796875
165.070801	1009964.0
167.050995	361873.59375
173.519806	872947.3125
180.057999	1243228.0
181.065796	1501590.0
183.045105	246075.0
185.060699	849404.875
187.040695	225180.203125
197.060303	207852.296875
208.053696	553541.125
209.060898	9759011.0
209.084595	358487.40625
211.040207	1579999.0
225.056305	322205.40625
245.808105	214511.09375
247.087204	198597.59375
252.044907	276307.3125
253.050705	133296704.0
253.097794	3337807.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120625
PEPMASS=253.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chrysin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120625
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120625
SCANS=3358
64.257797	248553.5
65.003998	271234.6875
89.2724	252397.296875
107.013901	338712.90625
131.720703	223612.5
143.050201	966135.875
145.030197	257541.796875
151.003601	798439.125
165.071106	1122896.0
167.050903	440841.8125
169.930298	210798.796875
173.495605	638734.5
179.606293	254087.09375
180.057693	1451874.0
181.065704	1268975.0
183.046402	341725.90625
185.060501	787247.1875
187.233307	231481.40625
202.102097	530.76001
209.060806	9167486.0
211.040298	1472957.0
225.055405	420097.3125
252.043503	256592.296875
253.050598	121070800.0
253.097595	2996245.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120627
PEPMASS=253.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chrysin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120627
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120627
SCANS=3359
68.1073	203649.0
71.644402	221614.0
84.258698	208350.40625
95.4814	201078.796875
107.014397	281307.09375
107.361603	192383.5
133.079605	222290.5
143.050598	514391.40625
145.030502	248176.796875
151.003204	619265.5
163.961899	243494.296875
165.070801	709235.875
167.051193	411678.59375
173.497894	1181499.0
180.0578	1040695.0
181.065598	1383142.0
185.061203	523308.3125
187.041306	304639.1875
189.184402	227159.0
202.101898	549.429993
208.053299	341497.1875
209.060806	7133877.0
211.039993	920360.375
225.056503	473871.0
253.050598	99352784.0
253.097794	2442747.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120629
PEPMASS=253.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chrysin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120629
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120629
SCANS=3360
67.757797	195228.5
106.542297	163732.59375
107.014	320007.09375
121.596397	178175.40625
143.050095	661914.3125
151.004501	425236.8125
165.070999	580855.3125
167.050995	239401.09375
173.519501	890790.0
180.057999	730530.625
181.065598	853172.375
183.045197	193219.5
185.062302	355296.1875
208.053696	271210.40625
209.060806	6512007.0
211.040695	912986.875
225.055801	339776.09375
228.929199	178564.09375
253.050598	78941880.0
253.0979	1983954.0
254.054596	242704.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120631
PEPMASS=253.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chrysin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120631
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120631
SCANS=3361
51.0238	152906.796875
55.0187	197891.796875
61.008202	166285.703125
63.0238	37298620.0
63.027699	1229912.0
63.029598	1036876.0
64.0271	262852.09375
65.003098	16200000.0
67.0187	96997.90625
68.997803	107618.0
70.856903	104642.0
71.077599	101191.5
74.233803	85430.398438
79.0187	1034603.0
83.013603	1109435.0
88.293503	97314.523438
89.003098	2638382.0
91.989899	256856.0
101.039398	4257184.0
104.026299	111469.703125
107.013702	10828140.0
110.9785	104509.203125
115.055099	1965211.0
117.034401	650649.625
119.050102	8278377.0
121.029099	616037.6875
125.039597	139087.796875
125.334503	107537.601562
127.055702	146809.296875
138.047699	109779.5
139.055298	1341663.0
141.035095	214556.09375
141.070297	296467.90625
143.050095	18200460.0
144.053802	176426.796875
145.029297	8443096.0
148.016495	657424.8125
151.003601	2677494.0
151.054993	154247.09375
152.063004	388347.6875
153.070694	664406.5
155.050293	1058783.0
157.065598	606709.1875
157.967804	93400.429688
165.070908	3287445.0
167.035507	164295.0
167.050201	2778587.0
169.065903	238121.796875
171.081299	568169.1875
173.059494	111177.203125
180.041	147756.09375
180.057907	2250094.0
181.048996	201114.09375
181.065704	3691808.0
183.044907	965691.8125
185.060593	2592918.0
186.903	102515.0
187.039993	840307.125
197.061203	537138.3125
201.070099	153316.296875
201.289001	178278.5
202.873001	173410.203125
208.052902	838158.875
209.060898	8177392.0
210.0634	140829.0
211.039902	2251001.0
224.048294	136246.09375
225.055603	670911.875
251.943604	277299.59375
252.0448	203657.90625
253.050507	170972992.0
254.054001	2874670.0
254.163406	252498.0
254.875107	109589.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120633
PEPMASS=253.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chrysin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120633
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120633
SCANS=3362
57.179401	523118.40625
57.4725	444194.6875
63.023899	48275520.0
65.003197	21303540.0
68.310097	481755.3125
71.1427	459106.40625
79.018799	1490485.0
83.013603	1594408.0
85.948601	463346.1875
87.942802	456632.8125
89.003304	3613645.0
101.039497	5675529.0
107.013901	14262070.0
115.055397	3013841.0
117.034203	703638.6875
119.050201	12199860.0
121.029404	631278.625
127.497597	551824.6875
129.559906	472247.6875
139.054993	2006903.0
143.050201	26436700.0
145.029404	12426740.0
148.0168	780188.0
151.003693	3647455.0
153.070099	739124.0
155.050201	1424482.0
165.070908	3994856.0
167.0504	4232007.0
171.081207	1018511.0
180.057907	2381353.0
181.065704	4594745.0
183.044907	844694.625
185.060699	4039203.0
187.039902	755718.0
197.062302	624080.6875
201.290894	1404022.0
202.871994	1334353.0
208.053207	1198968.0
209.060898	12726110.0
211.039795	3141496.0
225.054596	1152161.0
251.946793	514104.90625
253.050507	282110592.0
254.053802	3816927.0
254.163605	560151.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120635
PEPMASS=253.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chrysin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120635
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120635
SCANS=3363
63.023899	14859470.0
65.003098	5573650.0
97.941498	688974.375
101.039803	1712377.0
107.013901	4496213.0
115.055	863543.875
119.050201	3253144.0
130.120605	716053.625
140.674393	694103.625
143.050095	8250221.0
145.029404	4004509.0
151.003906	1159031.0
165.071304	1104783.0
167.050995	1139532.0
173.4841	1335916.0
180.055603	968311.125
181.065598	1004233.0
185.061096	1603984.0
201.291595	2231602.0
202.870605	2729276.0
209.061203	2982159.0
211.041397	1416266.0
253.050598	87111208.0
254.053894	1011588.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120637
PEPMASS=253.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chrysin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120637
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120637
SCANS=3364
50.470798	11841.450195
51.023701	22391.050781
53.813499	10271.230469
55.0187	17927.5
56.3554	13009.139648
61.008202	31402.349609
62.016201	11266.889648
62.8867	10670.339844
63.0238	5803622.0
63.027699	196505.296875
63.029598	182368.203125
63.995499	18721.810547
64.027	37539.800781
64.339996	10843.280273
65.003098	2605900.0
65.009201	71876.320312
66.006401	12750.870117
79.0187	156352.296875
83.013603	190415.0
89.002998	434525.40625
91.990097	41242.480469
93.871399	10562.94043
101.039398	647632.3125
107.013702	1684602.0
108.0159	10915.519531
115.055099	335166.3125
117.034401	99387.179688
119.050102	1256051.0
120.054298	15339.919922
121.029297	88717.046875
125.039803	20564.289062
125.7155	11216.120117
127.056	18759.839844
135.008499	16579.509766
138.048798	12254.719727
139.055099	200646.09375
141.034897	24048.929688
141.070908	49442.988281
143.050095	2789165.0
144.053207	37437.550781
145.029297	1341240.0
148.016495	86066.0625
151.003494	412442.90625
151.056107	14570.049805
152.063004	58476.578125
153.070999	123089.296875
155.050095	190552.90625
157.065903	95820.648438
165.070908	493797.8125
167.050095	420579.3125
169.011795	12176.070312
169.065598	44947.539062
171.081299	86542.117188
175.002808	11787.089844
180.057907	379590.6875
181.065704	560090.125
182.067993	13242.830078
183.044907	156808.296875
185.060501	423346.09375
187.039902	106247.5
191.049896	17728.070312
197.060593	99410.789062
201.054199	11793.320312
201.073303	13447.179688
201.289902	12518.240234
202.8703	18644.109375
208.052994	134403.40625
209.060806	1234628.0
210.063599	26682.189453
211.0401	329189.40625
224.049606	15759.490234
225.055695	114442.601562
251.948303	44823.800781
252.043396	36116.769531
253.050507	28143830.0
254.054001	607182.8125
254.0849	24618.789062
254.160004	42621.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120639
PEPMASS=307.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2EFO1BP34R - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120639
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120639
SCANS=3365
68.998001	1062442.0
78.914597	166014.203125
82.324097	143856.40625
91.055801	234901.796875
91.721397	153669.0
93.034401	813061.125
101.273102	143501.796875
108.0131	147461.203125
115.055199	2589778.0
117.034599	2255944.0
119.050102	123320896.0
119.060799	9936151.0
119.0653	3917253.0
120.054001	351152.6875
143.050095	46470820.0
143.064194	2886933.0
143.069794	1474037.0
145.029495	4089813.0
161.061295	348910.59375
187.0401	19548340.0
187.060806	883420.125
307.098206	645147.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120641
PEPMASS=307.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2EFO1BP34R - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120641
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120641
SCANS=3366
68.998001	1062065.0
83.068604	183367.59375
89.214897	173901.703125
91.054802	179695.09375
93.034401	937528.625
115.055199	2752445.0
117.0345	2359949.0
119.050003	124241800.0
119.060699	10428830.0
119.0653	3860422.0
133.0298	224690.90625
143.050095	48574792.0
143.064194	3275316.0
143.069794	1396356.0
145.029495	4178606.0
161.0616	321067.3125
173.497192	566733.125
187.039993	22663180.0
187.061005	1056657.0
249.999298	201531.203125
307.097992	1008406.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120643
PEPMASS=307.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2EFO1BP34R - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120643
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120643
SCANS=3367
56.416199	139334.203125
58.2062	125887.0
67.206596	138864.90625
68.997902	1087740.0
69.002403	179880.40625
88.403099	156772.5
91.055496	237894.40625
91.705902	134006.5
93.034401	744020.125
115.055099	2133795.0
117.034401	2315523.0
119.049896	111550800.0
119.0606	9083692.0
119.065201	3738451.0
120.053299	274857.5
143.050003	41671768.0
143.063995	2710689.0
143.069702	1294228.0
144.054398	234379.796875
145.029205	3405483.0
145.042999	267947.8125
161.061295	246803.296875
187.039902	18495620.0
187.060593	818204.8125
187.069	593343.3125
202.101501	227.699997
235.663193	135849.5
307.098297	537075.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120645
PEPMASS=307.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2EFO1BP34R - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120645
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120645
SCANS=3368
68.998001	1088167.0
75.129303	184029.0
93.034302	578374.8125
111.600304	193617.296875
115.055199	1958634.0
117.0345	1972311.0
119.050102	106555296.0
119.060799	8439436.0
119.0653	3634594.0
143.050095	40456712.0
143.064194	2521624.0
143.069702	1279604.0
145.029404	3864943.0
187.0401	18267220.0
187.060593	846770.0
271.794403	203806.796875
307.098206	675140.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120647
PEPMASS=307.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2EFO1BP34R - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120647
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120647
SCANS=3369
68.998001	812684.125
69.002502	300061.59375
93.034302	765954.875
110.209	174615.296875
115.055199	2485092.0
115.064697	212084.203125
116.487297	172485.5
117.0345	1944796.0
119.050003	97202000.0
119.060699	7806165.0
119.065201	3119991.0
120.1735	170789.703125
143.050095	36977640.0
143.064102	2232219.0
143.069794	1279192.0
145.029297	2519515.0
173.495605	310559.5
187.039993	17435090.0
187.060699	742898.625
187.069397	586647.8125
202.101105	223.869995
238.148895	153926.296875
307.098297	438814.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120649
PEPMASS=307.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2EFO1BP34R - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120649
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120649
SCANS=3370
85.870697	86202.3125
107.762497	78644.046875
117.0354	123999.796875
119.050003	5244115.0
119.060799	364145.09375
143.050095	42295520.0
143.064194	2172907.0
143.069504	1519055.0
144.053497	363225.3125
145.029297	1968557.0
146.127701	95766.960938
161.059692	86043.773438
163.040298	226592.09375
187.039993	64006760.0
187.060699	2374334.0
187.068893	2025431.0
188.043396	833616.3125
202.101807	313.549988
203.176498	88312.851562
213.4991	99006.796875
223.523102	93375.101562
237.093094	156542.203125
295.274811	85717.226562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120652
PEPMASS=307.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2EFO1BP34R - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120652
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120652
SCANS=3371
89.671204	172721.59375
99.435501	162648.5
115.055298	189333.796875
118.2827	188933.09375
119.050003	8331397.0
119.060699	592086.125
136.334	176361.0
143.050095	65125360.0
143.064194	3548227.0
143.069595	2280529.0
144.053696	829011.1875
145.029297	2917404.0
163.039993	420073.6875
187.039993	98635520.0
187.060699	3839484.0
187.068893	2993709.0
188.043503	1332289.0
202.101395	412.720001
289.502106	168367.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120653
PEPMASS=307.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2EFO1BP34R - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120653
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120653
SCANS=3372
94.366699	164116.09375
104.399399	159613.59375
105.4123	178426.203125
107.917999	162696.59375
115.055298	213636.90625
117.035004	201788.59375
119.050003	8178966.0
119.060699	531543.0
126.5485	159555.59375
136.808197	163320.703125
141.035294	148793.5
143.050095	62879780.0
143.064102	3483923.0
143.069595	2164785.0
144.053406	869743.6875
145.029297	2590311.0
163.040802	236382.703125
169.401703	168637.90625
173.519196	455020.0
187.039993	98829080.0
187.060593	3911269.0
187.068893	3111461.0
188.043503	1277794.0
237.091904	284222.40625
246.239502	157305.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120655
PEPMASS=307.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2EFO1BP34R - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120655
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120655
SCANS=3373
119.050003	7305079.0
119.060699	422606.5
137.117401	176558.5
143.050003	54897560.0
143.064102	2879988.0
143.069595	1984554.0
144.053101	935514.3125
145.029404	1622979.0
187.039993	89674432.0
187.060593	3364783.0
187.069	2726033.0
188.043396	1205750.0
202.1017	329.839996
272.63089	170317.203125
287.566895	189988.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120657
PEPMASS=307.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2EFO1BP34R - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120657
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120657
SCANS=3374
119.050003	5622991.0
119.060699	401613.8125
143.050095	41926320.0
143.064194	2182629.0
143.069595	1603981.0
144.054703	356083.90625
145.029205	735740.1875
187.039993	65471220.0
187.060699	2618915.0
187.068893	2076752.0
188.043106	845212.3125
274.638611	178838.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120659
PEPMASS=307.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2EFO1BP34R - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120659
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120659
SCANS=3375
51.911098	8007.970215
59.013802	18171.269531
62.5438	8104.580078
65.039497	20026.5
68.998299	876930.125
89.039902	18720.099609
91.055397	101233.601562
93.034599	381590.90625
104.026802	22957.730469
115.055496	1356911.0
116.028	11828.450195
116.058998	21473.630859
117.034897	1999146.0
118.041	16763.910156
118.694801	70686.78125
119.050301	60383208.0
119.2174	12977.830078
119.407303	77852.460938
120.053596	962134.625
130.043701	13515.019531
131.050293	14115.290039
133.029907	73236.71875
142.043701	17283.529297
142.582596	21187.189453
143.050293	19237080.0
143.520996	20001.830078
144.053604	368455.40625
145.029495	3823423.0
146.033401	66535.476562
158.038193	17300.410156
159.045303	50021.421875
161.060898	343152.5
162.064804	13421.980469
163.040207	204664.5
187.039993	8405334.0
188.043396	182987.90625
286.417694	11260.879883
301.928192	9732.330078
307.096985	136412.296875
308.101105	10604.040039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120661
PEPMASS=307.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2EFO1BP34R - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120661
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120661
SCANS=3376
53.348801	240539.5
57.409199	284012.09375
59.581402	250593.796875
67.535896	234053.40625
68.998001	2100049.0
81.154999	250015.796875
81.920898	250309.796875
87.427696	269697.90625
93.034401	1231412.0
97.584198	269996.90625
115.055099	4217634.0
117.025299	486952.59375
117.034401	12934140.0
119.050102	189716992.0
119.4077	356113.8125
120.053497	3097461.0
143.050095	62077848.0
144.053604	665257.1875
145.029297	28405890.0
161.060806	2703062.0
163.0401	1759618.0
187.039902	33029280.0
188.043396	733488.625
201.292206	606853.625
202.869995	474179.1875
307.057892	387734.5
307.097809	7452436.0
308.103699	265138.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120663
PEPMASS=307.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2EFO1BP34R - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120663
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120663
SCANS=3377
52.9851	246898.296875
67.5494	274667.8125
68.998001	1124872.0
73.708702	232028.203125
93.0345	945636.125
115.055199	3171015.0
117.025299	438129.59375
117.034401	16404000.0
119.050102	133601400.0
120.053497	1590815.0
143.050095	41572208.0
144.053207	651905.3125
145.029297	38047960.0
146.033493	555708.8125
161.060898	4251184.0
163.0401	2273113.0
187.039993	21192820.0
188.042694	413569.09375
201.070099	364526.1875
202.870895	393278.59375
221.705704	274087.1875
306.041992	276521.40625
307.0979	8600061.0
308.100403	343370.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120665
PEPMASS=307.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2EFO1BP34R - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120665
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120665
SCANS=3378
58.966202	397392.59375
68.998299	1365110.0
93.034698	705421.8125
103.305397	345502.6875
115.055199	2458315.0
117.034698	9706996.0
119.050301	138531104.0
120.053703	2047653.0
143.050293	47510560.0
144.053497	894303.125
145.029495	31968040.0
146.033096	520646.59375
161.061203	2766816.0
163.040298	1930910.0
187.039993	24067410.0
188.042892	572946.375
201.071503	530174.3125
201.291504	590392.625
307.097107	8459406.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120667
PEPMASS=307.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2EFO1BP34R - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120667
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120667
SCANS=3379
75.372398	286146.3125
77.735703	263928.5
82.686501	286715.5
115.054901	519646.8125
117.034203	1233690.0
119.049896	27362790.0
120.053497	657699.0
132.035004	311136.1875
143.038101	495621.5
143.050003	9659553.0
145.029205	5116633.0
161.060806	442503.3125
187.039795	4859681.0
201.071304	548573.625
201.289093	1003537.0
202.873306	1053282.0
307.060608	293194.09375
307.097687	1564392.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120670
PEPMASS=307.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2EFO1BP34R - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120670
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120670
SCANS=3380
117.034302	1149020.0
119.050102	9101111.0
143.050201	43566608.0
144.053497	781740.875
145.029404	31128670.0
146.033096	608535.875
161.061005	1269793.0
163.039993	3180760.0
187.0401	127302896.0
188.043396	3003427.0
201.071899	420779.09375
201.290802	1758342.0
202.871399	1298559.0
283.068787	327356.0
307.09671	563953.3125
317.008301	331365.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120672
PEPMASS=307.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2EFO1BP34R - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(ccc(c1)O)/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O
INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120672
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120672
SCANS=3381
119.050003	1308519.0
143.039001	493493.90625
143.050095	7903789.0
145.029404	2425374.0
163.039795	388642.6875
187.0401	23210960.0
188.045395	383671.8125
201.072296	322687.5
201.289703	806627.8125
202.872498	732502.5
230.527298	257736.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120674
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120674
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120674
SCANS=3382
53.265999	7882.879883
55.0187	123534.203125
55.022099	30939.130859
57.034401	40466.410156
72.992897	64452.410156
74.000999	19456.919922
81.034401	114747.398438
81.040199	13206.709961
83.050003	797068.0
83.056297	107948.203125
83.059196	31852.810547
83.931	17972.949219
84.0215	38000.550781
84.026604	8636.75
85.059196	648566.125
85.065498	18412590.0
85.071999	2460423.0
85.075104	671238.3125
99.925598	60459.351562
100.933403	304112.40625
100.941704	28415.240234
103.068604	9931.019531
113.060699	629082.375
113.070602	58846.71875
115.920601	11626.700195
129.055695	381133.3125
129.067307	25979.410156
131.071198	15740630.0
131.083298	1164953.0
131.088699	531926.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120676
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120676
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120676
SCANS=3383
55.018799	125319.796875
55.021999	24612.009766
57.034401	41770.089844
72.992897	81252.65625
74.000999	19179.710938
81.034401	127463.296875
81.040298	15141.429688
83.050102	886070.3125
83.056396	126100.203125
83.931503	20646.400391
84.021599	49633.878906
85.059303	755458.125
85.065598	21165950.0
85.072098	2853698.0
85.075203	761536.625
99.925598	63343.378906
100.933502	372790.40625
100.941803	45151.78125
106.302002	12845.299805
113.060799	699779.625
113.070801	61471.738281
115.920898	11776.129883
117.120201	10399.19043
121.751701	12532.44043
129.055801	456569.0
129.067398	32330.109375
131.071304	18579310.0
131.083496	1414512.0
131.088898	624720.375
146.025803	14807.849609
152.354401	11555.55957
159.2453	11646.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120678
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120678
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120678
SCANS=3384
55.0186	123436.796875
55.0219	22674.449219
57.034302	40086.289062
72.992798	79388.453125
74.000702	15100.610352
81.034302	114385.703125
83.050003	826161.8125
83.056297	115097.296875
83.930901	29963.710938
84.0214	49301.789062
85.059097	685533.375
85.065498	19333830.0
85.071999	2472975.0
85.075104	676375.1875
96.518501	11567.160156
99.925499	80457.976562
100.933296	394348.3125
100.941597	33801.699219
113.0606	663241.8125
113.070602	49680.191406
129.055496	429712.3125
129.067398	26177.810547
131.071106	17651180.0
131.083298	1262111.0
131.088593	589251.5
169.823105	11411.660156
173.496994	18221.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120680
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120680
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120680
SCANS=3385
55.0187	112599.898438
55.021999	20961.449219
57.034401	34069.75
72.992897	67290.15625
74.001099	17874.769531
81.034401	86987.15625
83.050003	670460.625
83.056297	91124.648438
84.0215	30463.240234
85.059303	536958.1875
85.065598	15719120.0
85.072098	1986044.0
85.075104	556165.3125
99.925499	80236.15625
100.933403	387796.0
100.941704	39820.371094
108.065903	12838.360352
113.060699	598653.5
113.070602	54560.230469
115.919899	14336.379883
129.055603	339964.3125
129.067093	23303.990234
129.119507	12376.370117
131.071198	14942000.0
131.083298	1066867.0
131.088699	494781.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120682
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120682
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120682
SCANS=3386
55.0187	66973.273438
55.021999	12133.259766
57.0345	20948.859375
58.0056	9717.080078
66.865196	8225.030273
72.992897	39386.351562
74.001404	9513.240234
81.034203	59017.199219
83.050003	443318.8125
83.056297	62453.929688
83.930496	24426.589844
84.0215	23062.240234
85.059196	343162.1875
85.065598	9901939.0
85.072098	1283003.0
85.075203	363911.8125
99.925499	69887.4375
100.933403	339251.09375
100.941704	35497.589844
113.060699	331788.09375
113.070297	25993.740234
129.055695	220675.40625
129.0672	14916.230469
131.071198	9081872.0
131.083298	659519.1875
131.088699	307014.3125
196.643799	7596.890137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120684
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120684
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120684
SCANS=3387
82.779099	3554.689941
83.050003	23105.109375
83.056099	6390.100098
85.059097	152439.90625
85.065498	4559453.0
85.071999	550436.125
85.075104	161163.0
100.933296	34614.800781
113.0606	208975.59375
113.070396	16022.610352
131.071198	302248.8125
131.083298	18986.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120686
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120686
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120686
SCANS=3388
83.049896	46545.628906
85.059196	331092.90625
85.065498	9847838.0
85.072098	1187715.0
85.075104	337755.90625
86.6064	8966.009766
98.4729	9165.19043
100.933296	83800.617188
113.0606	456708.6875
113.070297	33429.710938
131.071198	595905.6875
131.083099	40958.039062
133.480804	8998.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120689
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120689
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120689
SCANS=3389
59.644402	11857.780273
60.790901	10587.589844
83.050003	61854.261719
85.059097	443575.8125
85.065498	13152170.0
85.072098	1567310.0
85.074997	493107.8125
99.818298	12103.05957
100.933296	101162.898438
113.0606	590331.875
113.070198	46921.800781
131.071106	577020.0
131.083206	39728.929688
173.518494	26647.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120691
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120691
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120691
SCANS=3390
52.321201	9050.549805
83.049896	40861.820312
85.059196	267044.90625
85.065498	7886743.0
85.072098	954624.875
85.075104	272786.8125
100.933403	203917.09375
100.941498	18010.330078
113.0606	374234.0
113.070198	26912.5
131.071198	340076.09375
147.712799	8913.80957
173.497696	18073.630859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120693
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120693
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120693
SCANS=3391
80.092201	81587.34375
80.463997	89145.398438
85.065598	5748950.0
85.072098	699830.8125
85.075104	216568.90625
100.933403	332163.0
113.060799	190624.09375
185.4776	72195.15625
196.044098	67363.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120695
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120695
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120695
SCANS=3392
53.8708	159761.203125
55.018902	369429.90625
55.0215	150039.703125
55.449501	169360.796875
60.777901	163463.59375
73.029198	689914.125
83.050003	1434891.0
83.056099	401554.59375
85.059196	3094163.0
85.065598	93116736.0
85.072098	12094550.0
85.075203	3508078.0
100.933403	715140.3125
108.024101	161686.09375
113.0606	2894548.0
113.070396	270585.1875
131.071198	80410656.0
131.083298	5842605.0
131.088806	2804206.0
149.812195	153489.796875
158.481995	151844.703125
173.497299	333215.8125
177.292603	155013.40625
187.503296	167595.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120697
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120697
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120697
SCANS=3393
55.018902	600803.1875
73.0298	758602.125
83.050003	1446107.0
85.059196	4320033.0
85.065598	121262304.0
85.072098	17025500.0
85.075203	4154353.0
100.934097	644371.875
113.0606	3566389.0
113.603104	445687.1875
131.071198	109671600.0
131.083405	8683338.0
131.088898	3514103.0
173.497101	685488.6875
181.7939	419917.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120698
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120698
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120698
SCANS=3394
55.018799	689938.3125
73.028999	696728.3125
83.049896	1774480.0
85.059196	3817808.0
85.065598	115801296.0
85.072098	15571860.0
85.075203	3871745.0
113.060501	3208297.0
131.071198	99683040.0
131.083405	7362260.0
131.088699	3215728.0
136.382294	562126.625
137.692093	466608.09375
148.0952	527395.875
196.019608	572223.3125
202.101196	332.119995
204.380402	550940.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120699
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120699
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120699
SCANS=3395
55.018902	658315.3125
73.029503	857663.3125
85.059303	2895960.0
85.065598	85809992.0
85.072098	11244330.0
85.075104	2976951.0
113.060799	2518485.0
131.071106	75742472.0
131.083298	5753724.0
131.088898	2484265.0
151.675201	531135.6875
158.692795	580202.375
193.571701	445217.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120702
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120702
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120702
SCANS=3396
51.909599	346653.5
52.139301	373237.59375
83.050102	996063.125
85.065598	55044152.0
85.072098	7307286.0
85.075203	1915557.0
111.461502	363311.5
113.0606	1754881.0
116.514603	348707.8125
131.071198	50861220.0
131.083298	3728937.0
131.088806	1910206.0
134.6297	370279.3125
173.519501	772718.625
202.1017	338.709991
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120704
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120704
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120704
SCANS=3397
55.018501	1479761.0
66.688797	365527.59375
76.292297	351963.40625
81.034203	388688.1875
83.049797	6043235.0
84.021202	411920.8125
84.849998	418307.5
85.065498	136931200.0
94.288902	345090.3125
109.197998	341964.90625
111.034302	345095.8125
113.0606	4467312.0
129.055695	2774958.0
131.071198	80504336.0
201.072006	443757.5
201.289307	1218385.0
202.872406	1343731.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120706
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120706
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120706
SCANS=3398
55.018799	635151.375
72.992699	477273.5
81.034103	896865.875
83.049896	4967167.0
85.065498	121210496.0
104.857002	407702.1875
111.026398	373592.5
113.060501	4103900.0
114.446701	421172.6875
129.055801	2060856.0
131.071106	73556072.0
199.145996	368493.1875
201.071503	990244.375
201.289398	880068.8125
202.872192	763956.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120708
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120708
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120708
SCANS=3399
55.0186	1409096.0
72.992699	444870.8125
81.034103	667138.625
81.051903	381154.5
83.045403	387695.1875
83.049896	4961685.0
84.0215	395130.8125
85.065498	136754704.0
99.514999	335019.0
113.060699	3421715.0
129.055496	2101955.0
131.071198	84517344.0
201.070999	514709.3125
201.290604	741011.8125
202.871796	531813.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120711
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120711
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120711
SCANS=3400
55.0186	1137441.0
60.2761	300564.59375
72.992798	539111.3125
81.034103	724458.1875
83.049896	4892688.0
85.065498	128204704.0
88.151901	321667.8125
113.0606	3663724.0
129.055496	2293775.0
131.071198	76960440.0
173.485306	461739.90625
201.070908	613724.125
201.289398	823191.3125
202.873093	671872.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120713
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120713
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120713
SCANS=3401
57.209099	321213.3125
57.8139	341515.3125
68.972702	353595.1875
85.065498	173617200.0
95.354599	445911.09375
101.666901	390350.90625
113.0532	479488.09375
113.060501	5897689.0
114.097099	370730.3125
201.070908	472542.59375
201.286194	736737.875
202.875504	567110.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120715
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120715
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120715
SCANS=3402
56.413799	350605.8125
57.257301	329112.3125
62.110802	325545.1875
74.233902	340433.5
76.270699	349008.59375
85.065498	186363104.0
113.060501	7677781.0
114.267899	392563.5
131.071503	428228.8125
173.502594	515015.1875
201.071594	500138.8125
201.290802	656935.375
202.8703	626145.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120717
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120717
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120717
SCANS=3403
61.399101	366565.6875
61.766102	350915.1875
85.065498	172465696.0
87.181801	287031.0
101.899902	376068.8125
113.0606	6862420.0
131.070999	621071.3125
197.196198	386189.09375
201.070602	513843.8125
201.290604	428839.40625
202.872192	623174.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120719
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120719
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120719
SCANS=3404
85.065498	176476096.0
97.4403	364031.09375
113.060501	6396450.0
161.957794	341468.0
201.072098	470579.09375
201.290894	680925.875
202.871201	668440.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120722
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxycaproic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
INCHIAUX=NYHNVHGFPZAZGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120722
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120722
SCANS=3405
62.590199	264949.09375
66.176201	344481.0
85.065498	170140192.0
113.0606	6440452.0
173.500504	507997.09375
190.148499	342697.90625
201.071106	549526.5
201.291901	419841.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120724
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Carboxyindole - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120724
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120724
SCANS=3406
52.791599	25878.029297
53.326401	26257.449219
65.998497	41441.890625
115.042702	56355.328125
116.0504	39723152.0
116.0606	3307944.0
116.065102	1388171.0
160.040298	4617880.0
160.056595	264807.40625
160.063507	143626.296875
174.842606	25405.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120727
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Carboxyindole - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120727
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120727
SCANS=3407
56.0261	47919.640625
59.084801	54822.398438
62.103199	58642.488281
78.928703	50747.789062
80.767601	62618.550781
87.741501	60352.898438
90.471497	49736.28125
115.0438	81462.078125
116.0504	56783560.0
116.0606	4824265.0
116.065201	1899800.0
125.579102	51922.96875
135.523895	56824.839844
160.040298	6748560.0
160.056503	398601.0
160.063797	214642.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120729
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Carboxyindole - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120729
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120729
SCANS=3408
57.603199	74590.210938
62.8587	78195.640625
63.206001	76648.4375
116.050301	52729500.0
116.0606	4578357.0
116.065102	1719938.0
160.040207	6243302.0
160.056396	369366.6875
160.063995	138994.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120731
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Carboxyindole - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120731
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120731
SCANS=3409
51.697899	70930.59375
69.254799	74859.75
70.9151	72769.15625
71.322098	89868.953125
105.216003	69558.40625
109.7994	77815.65625
116.0504	37412880.0
116.0606	3232676.0
116.065201	1329005.0
135.356201	95818.40625
148.194107	78383.953125
160.040207	4118203.0
160.056503	258982.0
202.113297	99492.171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120733
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Carboxyindole - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120733
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120733
SCANS=3410
52.556801	55549.648438
53.719299	44974.410156
80.311501	46437.800781
81.195396	54664.878906
83.805702	49372.890625
84.550201	48681.710938
85.7836	45146.179688
116.0504	19776030.0
116.0606	1739713.0
116.065201	687333.5
160.040298	2214723.0
162.031494	44482.679688
197.564407	50240.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120736
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Carboxyindole - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120736
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120736
SCANS=3411
51.6661	5460.089844
66.307198	5454.629883
68.023499	5884.609863
115.042999	16467.050781
116.050301	13566520.0
116.0606	1072209.0
116.065002	454936.3125
116.130501	17012.220703
160.040207	1891254.0
160.056503	102414.796875
160.063293	58286.429688
173.519394	10243.80957
189.315994	5713.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120738
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Carboxyindole - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120738
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120738
SCANS=3412
53.201599	85145.703125
60.203602	63588.738281
62.007	60336.339844
81.162102	71382.523438
105.897202	67649.0
116.050301	38618512.0
116.0606	2924873.0
116.065002	1353069.0
126.409798	65779.703125
151.990295	75943.523438
159.057205	71436.140625
189.378098	68224.382812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120741
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Carboxyindole - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120741
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120741
SCANS=3413
52.156601	69217.453125
55.5658	68917.921875
59.652199	66438.84375
89.1586	63875.519531
96.141998	68606.8125
116.0504	13810000.0
116.0606	1057241.0
116.065102	500254.1875
144.253403	66311.257812
158.964294	72178.96875
161.532593	67689.507812
206.253998	67204.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120743
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Carboxyindole - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120743
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120743
SCANS=3414
60.7495	31313.689453
90.445999	24257.429688
95.966499	27482.660156
98.9646	24291.179688
116.0504	2940221.0
116.060699	220220.296875
116.065201	98043.726562
119.2976	23518.970703
202.101501	309.179993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120745
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Carboxyindole - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120745
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120745
SCANS=3415
50.0037	187513.296875
65.998398	233759.90625
73.565598	187871.703125
92.641701	170434.296875
98.330002	160044.59375
100.925697	769880.1875
115.042801	439611.0
115.705299	207536.296875
115.9496	444256.8125
116.050598	325656896.0
116.397598	218766.796875
116.928902	173800.40625
117.928596	1357022.0
159.941193	212764.59375
160.040497	23521520.0
182.915894	189196.796875
201.070206	215267.5
201.285294	181165.5
202.874207	208160.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120747
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Carboxyindole - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120747
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120747
SCANS=3416
64.428802	253018.796875
65.998497	360580.40625
72.155899	278195.09375
100.925903	1030975.0
115.707199	425396.40625
115.9496	525194.875
116.050598	340890688.0
116.395302	387600.3125
117.053497	222997.0
117.928703	1594955.0
160.040497	24523010.0
173.484207	573502.3125
201.071304	369921.5
201.289505	638748.625
202.871201	528935.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120750
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Carboxyindole - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120750
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120750
SCANS=3417
50.152901	207750.40625
65.055702	237077.0
65.6866	220541.90625
72.948799	226950.40625
78.589699	191455.203125
100.925903	823232.125
115.707802	438925.6875
115.949501	374391.8125
116.050499	274115200.0
116.185303	227146.59375
116.394997	479354.59375
117.928596	1367625.0
159.939301	316802.6875
160.040497	20813700.0
177.007996	240961.203125
201.291901	683431.8125
202.869507	599969.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120752
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Carboxyindole - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120752
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120752
SCANS=3418
75.4571	184352.90625
84.718597	198996.09375
100.925903	899815.375
115.042603	298357.40625
115.949501	332706.0
116.050499	253097600.0
116.928497	300989.09375
117.552803	218114.40625
117.928497	1407284.0
160.040497	16744550.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120754
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Carboxyindole - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120754
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120754
SCANS=3419
92.2267	170279.90625
100.926003	604390.125
115.042999	261755.296875
115.706596	522544.1875
115.949097	411023.1875
116.050499	223977104.0
116.395599	504173.3125
116.928497	175456.5
117.928596	1568076.0
160.040497	16690970.0
173.481903	322350.1875
201.070404	341944.09375
201.289001	739855.375
202.872604	625216.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120757
PEPMASS=160.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Carboxyindole - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)C(=O)O
INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120757
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120757
SCANS=3420
67.041	121184.5
73.419197	132380.796875
81.375397	145722.40625
89.130501	152918.296875
115.042801	196465.703125
115.949402	480577.3125
116.050499	221278800.0
117.928596	628064.0
160.040207	312736.90625
201.071503	156764.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120759
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-3-phenyllactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@H](C(=O)O)O
INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
INCHIAUX=VOXXWSYKYCBWHO-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120759
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120759
SCANS=3421
70.243202	339759.3125
72.992798	27672600.0
72.998001	4404953.0
74.000702	2178787.0
77.2425	296714.40625
91.055099	3362358.0
101.039398	9805908.0
117.0345	6991992.0
119.050003	40217360.0
119.060699	3140887.0
119.065201	1228199.0
129.405106	385432.6875
147.044998	108753696.0
147.059402	6769512.0
147.065598	3545127.0
165.055603	49258880.0
165.072998	2731322.0
165.079803	1368392.0
173.519608	655828.875
193.900894	337229.40625
202.100998	217.220001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120761
PEPMASS=165.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-3-phenyllactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@H](C(=O)O)O
INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
INCHIAUX=VOXXWSYKYCBWHO-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120761
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120761
SCANS=3422
58.0397	561193.625
72.285103	607962.1875
72.992798	28700950.0
72.998001	4502075.0
74.000702	2213638.0
91.055099	4034626.0
101.039398	12964830.0
117.0345	7913812.0
119.050003	45728460.0
119.060699	3781710.0
147.044998	122564704.0
147.059494	7922002.0
147.065704	4017309.0
165.055603	53027768.0
165.080704	1665169.0
177.994202	660785.5
202.101807	238.240005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120763
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-3-phenyllactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@H](C(=O)O)O
INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
INCHIAUX=VOXXWSYKYCBWHO-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120763
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120763
SCANS=3423
57.834702	711272.625
63.862598	669245.5
72.992897	27577080.0
72.9981	4625431.0
74.000603	1987571.0
74.004997	728801.8125
91.055099	2676678.0
91.933098	605448.875
100.028397	743088.6875
101.039398	10044510.0
108.509598	676152.375
117.0345	6345560.0
119.050102	37062552.0
119.060699	3014703.0
147.044998	101205200.0
147.059402	6485001.0
147.065796	3575437.0
165.055603	47573728.0
188.947403	614901.6875
202.100998	225.809998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120765
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-3-phenyllactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@H](C(=O)O)O
INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
INCHIAUX=VOXXWSYKYCBWHO-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120765
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120765
SCANS=3424
72.992897	19746600.0
72.9981	3055247.0
74.000801	2082991.0
74.005096	657961.1875
79.3703	548623.0
83.896896	596347.3125
91.055099	2836451.0
101.039398	6737874.0
117.0345	5444241.0
119.050102	23488930.0
119.060799	1911164.0
128.513107	656772.375
147.044998	74877768.0
147.059296	4777403.0
147.065994	2876669.0
149.025803	635832.6875
154.638107	728542.8125
155.920502	678057.8125
165.055695	33298830.0
190.160995	616337.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120768
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-3-phenyllactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@H](C(=O)O)O
INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
INCHIAUX=VOXXWSYKYCBWHO-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120768
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120768
SCANS=3425
54.277599	423360.5
55.2178	387375.8125
57.314201	377904.3125
67.607498	390137.59375
72.992897	11219820.0
72.998001	1697208.0
74.000999	1229055.0
91.055	1421687.0
101.039497	4273479.0
117.034401	2392983.0
119.050102	17148780.0
119.060799	1254645.0
123.368301	402362.09375
147.044998	43597720.0
147.059296	2759623.0
147.065994	1776451.0
165.055603	20693660.0
196.101303	514398.1875
202.101303	238.630005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120770
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-3-phenyllactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@H](C(=O)O)O
INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
INCHIAUX=VOXXWSYKYCBWHO-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120770
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120770
SCANS=3426
61.091301	3617.689941
72.992897	205258.703125
72.9981	28755.300781
73.000603	8961.219727
73.057198	4147.120117
77.0401	4593.129883
91.055901	5982.129883
93.589302	3636.77002
97.731903	4109.549805
103.055298	116268.398438
119.050102	255138.5
119.060898	20020.080078
146.037994	6201.52002
147.044998	11789640.0
147.059402	698198.375
147.065598	391135.5
165.055695	2643912.0
165.073196	120621.101562
165.080307	82228.859375
173.522003	6822.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120773
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-3-phenyllactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@H](C(=O)O)O
INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
INCHIAUX=VOXXWSYKYCBWHO-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120773
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120773
SCANS=3427
56.4007	132457.0
59.713001	161169.59375
72.992897	3521324.0
72.998001	457027.0
73.302803	136449.296875
103.055901	542823.3125
119.050003	5537381.0
119.060799	369735.6875
121.1427	150916.796875
126.962601	146989.40625
147.044907	238322592.0
147.059296	14504880.0
147.065598	7975221.0
165.055603	1831763.0
173.5177	206554.40625
202.100906	236.660004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120775
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-3-phenyllactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@H](C(=O)O)O
INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
INCHIAUX=VOXXWSYKYCBWHO-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120775
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120775
SCANS=3428
72.992897	3528174.0
117.428596	658186.375
119.050003	5863169.0
119.059998	1401980.0
147.044998	268756096.0
147.059296	15471330.0
147.065598	9111567.0
153.042892	660531.875
165.055801	834696.375
173.518799	1022173.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120777
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-3-phenyllactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@H](C(=O)O)O
INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
INCHIAUX=VOXXWSYKYCBWHO-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120777
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120777
SCANS=3429
72.993202	1040394.0
72.9972	598514.125
84.296097	535303.625
119.050102	2776161.0
147.044998	128290096.0
147.059402	7875572.0
147.065598	3564558.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120780
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-3-phenyllactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@H](C(=O)O)O
INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
INCHIAUX=VOXXWSYKYCBWHO-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120780
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120780
SCANS=3430
72.993202	438518.5
79.077202	251728.09375
96.619102	273645.5
119.050003	894520.5
121.852303	270808.90625
147.044998	35052832.0
147.059296	1819969.0
147.065399	1319784.0
173.718903	244188.0
202.101807	319.890015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120782
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-3-phenyllactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@H](C(=O)O)O
INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
INCHIAUX=VOXXWSYKYCBWHO-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120782
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120782
SCANS=3431
51.583	7556.490234
65.039703	16083.799805
70.070198	9400.759766
72.993103	6005086.0
74.0009	745998.8125
87.240097	7503.629883
90.649803	8223.339844
91.055298	934441.3125
101.039597	2141411.0
103.055298	300487.5
117.034599	1338422.0
119.050201	7527629.0
121.066803	11122.320312
147.045105	16917520.0
163.039597	13283.349609
165.055695	6117017.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120785
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-3-phenyllactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@H](C(=O)O)O
INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
INCHIAUX=VOXXWSYKYCBWHO-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120785
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120785
SCANS=3432
52.320499	8298.120117
65.039398	9727.830078
72.821999	9727.150391
72.992996	5912356.0
73.164497	13426.219727
73.991096	11734.990234
74.0009	739695.875
91.055199	939873.6875
101.039597	2139596.0
103.055298	311312.0
103.260399	8663.650391
107.597504	9306.620117
117.034599	1392652.0
118.694504	15119.219727
119.050201	7267683.0
119.408096	12765.280273
130.511307	10984.110352
146.557602	28791.570312
147.045105	15320080.0
147.534897	27820.669922
163.037994	13081.230469
164.475403	14740.320312
165.055695	5632389.0
201.292404	17831.75
202.869202	18264.029297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120787
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-3-phenyllactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@H](C(=O)O)O
INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
INCHIAUX=VOXXWSYKYCBWHO-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120787
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120787
SCANS=3433
58.6796	10434.0
65.039803	10793.589844
72.992996	5929529.0
74.0009	753563.875
78.383698	11883.25
91.055199	930405.375
101.039597	2109828.0
103.055298	297492.8125
117.034599	1378123.0
119.050201	7626135.0
121.066597	12332.629883
146.554596	16177.139648
147.045105	17076800.0
147.538406	12011.330078
163.039307	14522.410156
164.468796	9395.910156
165.055695	6266245.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120789
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-3-phenyllactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@H](C(=O)O)O
INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
INCHIAUX=VOXXWSYKYCBWHO-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120789
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120789
SCANS=3434
65.039703	16397.300781
72.992996	5906217.0
74.0009	748132.875
76.330902	8544.820312
91.055199	905246.0
101.039597	2075545.0
103.055298	302731.59375
117.0345	1354072.0
118.693901	13611.889648
119.050201	7344804.0
119.4086	10321.030273
121.066902	13423.509766
146.554993	24813.779297
147.044998	16530450.0
147.536606	15754.879883
148.048294	14375.610352
165.055695	6073303.0
201.290207	14209.959961
202.871796	16051.05957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120791
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-3-phenyllactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@H](C(=O)O)O
INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
INCHIAUX=VOXXWSYKYCBWHO-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120791
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120791
SCANS=3435
72.821098	10548.639648
72.992996	5915899.0
73.165199	10491.30957
74.0009	744602.6875
84.329803	9443.179688
91.045998	13476.820312
91.055199	934210.375
101.039597	2032236.0
103.055298	299301.0
117.034599	1337405.0
118.692703	11433.599609
119.050201	7347038.0
119.409599	14851.730469
121.066399	13442.5
146.553894	27120.519531
147.045105	15941000.0
147.538406	26400.240234
163.039902	13335.200195
165.055695	5851518.0
201.288895	15427.959961
202.873199	14082.049805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120793
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-3-phenyllactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@H](C(=O)O)O
INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
INCHIAUX=VOXXWSYKYCBWHO-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120793
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120793
SCANS=3436
67.273804	505993.8125
72.992996	6895326.0
103.055801	499940.09375
106.282997	564177.875
108.174797	506322.8125
119.050102	9447092.0
147.044998	426256384.0
201.069504	615427.375
201.291794	759120.5
202.870895	812455.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120796
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-3-phenyllactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@H](C(=O)O)O
INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
INCHIAUX=VOXXWSYKYCBWHO-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120796
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120796
SCANS=3437
72.992798	6544426.0
74.068497	427766.90625
75.0215	537169.375
76.777901	541668.5
92.608398	504927.3125
119.050003	8978200.0
147.044907	461533184.0
201.070297	742606.375
201.288498	584625.3125
202.873306	651724.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120798
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-3-phenyllactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@H](C(=O)O)O
INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
INCHIAUX=VOXXWSYKYCBWHO-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120798
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120798
SCANS=3438
53.538799	565018.875
64.204903	469217.40625
72.992798	6730788.0
77.132202	589285.0
119.050003	7630158.0
147.044907	421606688.0
187.707001	560358.875
201.071594	1167589.0
201.291595	848884.5
202.869904	817292.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120800
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-3-phenyllactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C[C@H](C(=O)O)O
INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
INCHIAUX=VOXXWSYKYCBWHO-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120800
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120800
SCANS=3439
65.946701	495963.5
72.992699	5911019.0
79.844803	571365.8125
92.460098	510612.8125
119.049896	8640519.0
129.480392	634797.8125
147.044907	393097888.0
201.070297	1487647.0
201.287094	1396253.0
202.875504	952905.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120802
PEPMASS=337.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecyl gallate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
INCHIAUX=RPWFJAMTCNSJKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120802
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120802
SCANS=3440
69.034798	341573.3125
78.010803	2746513.0
78.016403	272395.1875
79.018799	182382.09375
81.034103	502357.59375
87.227798	170124.703125
96.340599	149343.0
97.029404	471969.0
105.813698	165623.296875
106.006203	265702.90625
108.346397	153818.796875
111.009201	340875.0
123.008598	1724685.0
124.016403	66296920.0
124.027702	4972859.0
124.032402	2346191.0
125.0242	35582640.0
125.0355	2654903.0
125.040604	1246272.0
136.988205	283188.0
138.033096	182150.59375
139.0047	313922.6875
140.011398	536089.0
146.771301	168993.5
149.962601	187520.09375
151.003494	647454.3125
168.006195	5056535.0
169.014099	13876090.0
169.031799	780520.8125
173.519608	1007928.0
202.101395	213.520004
337.202209	48231608.0
338.20459	910739.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120805
PEPMASS=337.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecyl gallate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
INCHIAUX=RPWFJAMTCNSJKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120805
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120805
SCANS=3441
50.7887	249993.703125
53.404598	274070.5
54.543499	269688.90625
61.3092	267002.5
69.034698	622338.625
69.038498	368181.90625
75.684799	251427.5
78.010902	2646107.0
80.093201	253279.59375
81.034302	715504.625
97.029701	659190.0
111.008797	304854.3125
123.008698	1853394.0
124.016403	77641616.0
124.027702	5628427.0
124.032402	2708357.0
124.672798	303424.40625
125.0242	40668720.0
125.035599	2986181.0
125.040703	1318619.0
126.028397	455918.90625
131.4608	342949.6875
140.011795	610921.875
151.003494	711655.875
168.006302	6899237.0
168.482605	313408.5
169.014099	17948780.0
169.031906	882619.3125
173.520706	1505351.0
175.170502	289309.6875
181.014999	300910.8125
293.212311	248308.59375
301.59549	291065.59375
337.202301	59281540.0
337.275208	1505944.0
338.2052	1138732.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120807
PEPMASS=337.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecyl gallate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
INCHIAUX=RPWFJAMTCNSJKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120807
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120807
SCANS=3442
54.3316	201824.59375
62.989498	204887.09375
63.356201	210161.09375
69.0345	518524.09375
70.3508	239590.296875
78.010902	2710805.0
78.016403	335420.09375
79.510002	208546.5
81.034698	455349.09375
88.147202	192758.40625
91.156197	190051.703125
92.273102	234533.0
97.029701	503102.40625
123.008698	1636219.0
124.016502	70933752.0
124.027702	5491790.0
124.032501	2503791.0
125.0242	38631040.0
125.035599	2843522.0
125.040703	1381698.0
136.988495	418498.6875
138.032898	240737.90625
139.003906	447313.90625
140.012299	542584.875
141.018997	357473.90625
151.003601	610955.375
168.006302	5593930.0
169.014206	15177700.0
169.031998	887008.625
173.522202	393723.3125
337.202393	46462472.0
338.205505	938503.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120810
PEPMASS=337.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecyl gallate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
INCHIAUX=RPWFJAMTCNSJKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120810
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120810
SCANS=3443
54.929199	246253.203125
69.034798	315969.90625
78.010902	2143231.0
78.016197	615859.875
85.364899	301960.6875
93.157303	256259.296875
95.014198	341751.40625
97.029404	415211.3125
123.008598	1560959.0
124.016403	55324560.0
124.027702	3998320.0
124.032402	1906003.0
125.024101	28521530.0
125.035599	2059261.0
125.040398	847547.0
126.027702	267750.3125
139.003799	310251.6875
140.011993	376109.90625
151.003906	301119.1875
162.423996	248542.703125
168.006393	4566838.0
169.014099	11219220.0
202.101593	275.019989
284.525513	268662.59375
337.202209	40467592.0
338.204498	891152.125
342.176208	238644.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120812
PEPMASS=337.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecyl gallate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
INCHIAUX=RPWFJAMTCNSJKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120812
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120812
SCANS=3444
52.2644	217816.203125
56.155998	214259.90625
69.034401	286077.90625
78.010803	1746763.0
81.034599	482337.0
94.096497	239334.0
97.0298	236375.703125
104.205002	210216.09375
111.008698	309521.3125
123.008797	976846.0
124.016403	49105860.0
124.027702	3635741.0
124.032402	1711066.0
125.0242	25854240.0
125.0355	2014968.0
126.027802	219658.0
140.011795	240485.59375
151.003998	568255.0
168.006302	3828560.0
169.014099	10003560.0
337.202209	37285512.0
338.209015	499567.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120844
PEPMASS=337.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecyl gallate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
INCHIAUX=RPWFJAMTCNSJKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120844
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120844
SCANS=3445
112.156097	203947.59375
115.047997	216699.09375
115.140999	214981.203125
124.016502	7018046.0
124.027603	384095.5
125.0242	8906067.0
125.0354	649565.625
131.052597	235247.0
131.902893	256481.09375
139.986893	241667.5
168.006302	2823736.0
169.014099	15603280.0
169.031906	664973.875
173.496597	1635668.0
202.101395	387.410004
203.937195	301061.40625
286.72821	362914.5
293.212891	494434.8125
337.202393	192935600.0
338.206207	7714303.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120847
PEPMASS=337.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecyl gallate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
INCHIAUX=RPWFJAMTCNSJKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120847
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120847
SCANS=3446
104.080902	124160.101562
106.559998	133838.703125
124.016602	3836825.0
124.027397	245348.203125
125.024101	5204497.0
125.0354	459457.1875
136.897995	172558.0
138.680298	184654.796875
168.0065	1747017.0
169.014099	9326805.0
202.1017	443.850006
207.984299	249918.0
229.207306	210735.0
289.88031	273054.8125
293.211914	257408.796875
337.202393	121470896.0
338.205902	4102444.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120849
PEPMASS=337.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecyl gallate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
INCHIAUX=RPWFJAMTCNSJKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120849
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120849
SCANS=3447
99.233299	62929.390625
101.800499	68348.953125
104.865997	76424.507812
119.044403	85333.273438
124.016502	2291568.0
124.027397	171289.296875
125.024101	3060137.0
125.0354	231367.203125
152.957306	96034.492188
160.006897	91644.703125
164.978195	93228.820312
168.006302	1033252.0
169.014099	5796831.0
169.031906	293761.1875
173.518097	476078.40625
179.142197	103728.101562
182.715607	115962.898438
202.101807	387.720001
253.167603	117615.5
258.204407	139028.40625
337.202301	73113800.0
338.206085	3471892.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120851
PEPMASS=337.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecyl gallate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
INCHIAUX=RPWFJAMTCNSJKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120851
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120851
SCANS=3448
51.023899	69862.8125
53.130501	14510.219727
65.003098	29479.640625
67.018799	130321.796875
68.997704	20124.679688
69.0345	525071.8125
78.011002	4566676.0
79.014099	40462.820312
79.018898	295305.6875
80.026604	21990.910156
81.034401	804831.625
82.005997	46365.640625
83.013901	55638.300781
86.000397	36190.691406
95.013603	198193.5
97.029297	630778.875
106.005997	649573.125
107.013802	198381.703125
111.008698	120203.703125
116.050499	97246.0625
123.009003	2024421.0
123.635803	107390.398438
124.016502	89043456.0
124.398903	102554.101562
125.024101	20020620.0
125.411201	24738.699219
126.027603	297322.8125
127.004097	42866.96875
136.987595	75634.773438
137.023193	28846.400391
138.032196	225979.59375
139.004105	76919.40625
140.011398	164771.90625
141.019302	87260.273438
142.025604	32434.25
151.003693	595671.375
152.011307	111078.203125
153.019302	134031.0
160.0401	23984.130859
168.006393	4935812.0
169.014206	11429070.0
170.017502	172203.296875
181.014099	152751.296875
183.175201	62801.96875
237.0746	20075.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120854
PEPMASS=337.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecyl gallate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
INCHIAUX=RPWFJAMTCNSJKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120854
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120854
SCANS=3449
51.023899	74628.679688
56.9986	22524.570312
65.003304	43763.820312
67.0187	136898.90625
69.034401	543705.875
78.010902	4616713.0
78.018898	121611.898438
79.0149	30166.660156
79.0187	252215.796875
81.034302	825349.8125
82.006104	35224.660156
83.013901	46063.191406
86.000702	31040.570312
95.013496	209943.5
97.029198	703939.625
106.005798	714121.375
107.013603	168533.59375
110.001503	28511.199219
111.008698	73837.546875
116.050697	109148.203125
123.008904	2165536.0
123.634697	96065.382812
124.016403	101897200.0
124.399902	109136.296875
125.023903	23123580.0
126.027496	358873.0
127.003998	40811.390625
128.380798	29644.369141
136.987793	83689.523438
138.032196	252929.0
139.003403	101421.203125
140.011307	168364.796875
141.019104	116622.5
142.026505	39214.949219
151.003601	695122.8125
152.011307	149962.296875
153.019196	156251.296875
160.040497	40358.269531
168.006302	6786887.0
169.014099	16076810.0
170.017395	230246.296875
173.488098	39006.640625
181.013901	193260.0
183.175507	76553.476562
237.075607	32900.28125
293.212402	86482.632812
337.202209	360224.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120883
PEPMASS=337.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecyl gallate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
INCHIAUX=RPWFJAMTCNSJKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120883
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120883
SCANS=3450
50.403198	34173.210938
51.023899	39660.699219
52.676102	25336.039062
52.860001	29948.619141
52.963699	27198.349609
65.003197	37581.140625
67.019096	63687.148438
68.146896	31268.529297
69.0345	332273.5
70.727303	28616.339844
78.011002	3229451.0
79.014297	40469.859375
79.018898	198432.0
81.034401	544964.625
83.013702	39594.621094
95.013496	163646.296875
97.029198	527209.6875
106.005997	699911.875
107.013702	165741.296875
111.009003	82194.960938
116.050201	82858.726562
123.008904	1728195.0
123.637299	197687.59375
124.016602	77473480.0
124.397598	207978.296875
125.0242	17406600.0
126.027702	278087.5
127.0047	39233.820312
136.987503	66174.1875
138.032394	133543.0
139.003998	69721.257812
140.011703	122435.5
141.019394	81046.648438
142.027298	39025.171875
151.003693	490058.90625
152.011093	84215.578125
153.019699	98903.507812
160.0401	48662.851562
168.006393	4619901.0
169.014206	11479650.0
170.017807	247141.703125
181.013901	116734.601562
183.176193	45867.910156
201.290802	85185.476562
202.872101	90733.84375
293.212189	133948.40625
337.202087	15490370.0
338.159607	43257.410156
338.205597	843409.375
338.913208	40977.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120886
PEPMASS=337.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecyl gallate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
INCHIAUX=RPWFJAMTCNSJKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120886
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120886
SCANS=3451
51.0238	35734.011719
53.2533	20446.269531
59.7682	25147.730469
65.962898	25539.279297
67.018898	39486.25
69.0345	304840.1875
78.011002	2682297.0
79.018898	141519.296875
81.0298	39453.371094
81.034401	427463.3125
83.014099	29562.220703
83.094803	24760.460938
95.013702	118926.101562
97.029198	441944.40625
106.005997	487611.40625
107.013603	114842.0
109.028603	26341.189453
110.001099	25780.630859
111.008904	52804.800781
123.008797	1371814.0
123.636497	64331.289062
124.016502	62606248.0
124.398697	72685.648438
125.0242	13927930.0
126.027603	275876.0
138.032104	130888.898438
139.003799	72784.421875
140.011795	78894.382812
140.032394	31547.410156
141.019608	57403.078125
142.026199	30668.0
151.003601	398665.8125
152.011398	87251.609375
153.019501	114222.5
168.006393	3952099.0
169.014206	10102150.0
170.017502	176666.09375
181.014008	136560.5
183.1754	49322.980469
197.818802	27999.859375
201.287796	28291.259766
237.076004	30395.849609
271.795502	26922.419922
275.205994	28082.669922
293.212402	88079.507812
337.202087	14682240.0
338.205292	851438.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120888
PEPMASS=337.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecyl gallate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
INCHIAUX=RPWFJAMTCNSJKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120888
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120888
SCANS=3452
59.7985	238607.203125
69.034698	589005.875
78.011101	3595077.0
79.019203	276730.8125
81.034401	739288.625
82.413399	242754.59375
86.4067	240351.796875
93.229301	257042.09375
94.214302	259186.296875
97.029198	435541.90625
97.735001	278786.6875
106.005898	1019373.0
108.267899	276863.40625
123.008904	2257970.0
124.016701	103305600.0
124.397499	305393.3125
125.024399	23124350.0
126.027496	549938.3125
140.011307	327839.8125
151.003204	559721.625
168.006393	7525946.0
169.014297	16375440.0
170.017807	544897.0
201.070404	593036.3125
201.289795	1141396.0
202.872406	1116246.0
278.553711	279378.59375
324.596802	301036.6875
337.202087	99992640.0
338.205414	4780570.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120891
PEPMASS=337.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecyl gallate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
INCHIAUX=RPWFJAMTCNSJKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120891
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120891
SCANS=3453
108.529297	123764.0
124.016602	17666620.0
125.0243	15780100.0
151.003693	190848.59375
168.006393	6899002.0
169.014206	32998240.0
201.071793	416491.40625
276.984009	217949.0
293.212708	1023034.0
337.203003	428201984.0
338.206299	28661970.0
338.244385	292147.1875
338.910095	309516.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120893
PEPMASS=337.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecyl gallate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
INCHIAUX=RPWFJAMTCNSJKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120893
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120893
SCANS=3454
103.344101	16178.669922
106.005898	23987.470703
107.014397	19070.960938
123.008797	111560.0
124.016602	6471002.0
124.875603	17972.179688
125.0243	4867489.0
138.033493	19064.660156
151.003799	65607.476562
152.015396	26928.310547
168.0065	2136112.0
169.014206	9403011.0
201.291	65536.789062
202.872299	70174.84375
275.201508	69048.453125
276.979401	135087.59375
293.213104	322350.59375
335.50351	153499.59375
337.203003	75291984.0
338.206207	5296199.0
338.2435	68862.476562
338.914886	156044.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120895
PEPMASS=337.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecyl gallate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
INCHIAUX=RPWFJAMTCNSJKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120895
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120895
SCANS=3455
106.005898	21313.130859
122.562202	14644.639648
123.008598	85678.632812
124.016602	6278152.0
124.032997	156922.09375
124.410004	18199.699219
125.0243	4651239.0
140.011703	19524.970703
151.003494	71108.882812
168.006393	2083512.0
169.014099	8809309.0
201.071899	39316.539062
231.211502	27953.960938
262.26059	27887.960938
275.2005	70922.726562
293.212402	330939.0
337.202911	68085536.0
338.206207	5275712.0
338.24411	66214.09375
338.255707	62382.28125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120897
PEPMASS=337.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecyl gallate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
INCHIAUX=RPWFJAMTCNSJKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120897
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120897
SCANS=3456
90.351097	169602.59375
109.211403	174831.5
120.769402	222177.40625
121.936798	235320.796875
124.016701	4787676.0
125.0243	4806568.0
168.006195	2116280.0
169.014297	11272690.0
201.071396	633933.0
201.290894	1317813.0
202.871201	1315233.0
293.210907	480121.90625
337.203186	212950208.0
338.20639	14564490.0
338.247803	286062.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120900
PEPMASS=337.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dodecyl gallate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3
INCHIAUX=RPWFJAMTCNSJKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120900
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120900
SCANS=3457
92.5242	141428.703125
103.221802	158224.09375
107.982803	161484.796875
122.867104	198970.203125
124.016602	4888927.0
125.0243	4002773.0
137.084	230206.09375
167.992905	258378.90625
168.006302	2651488.0
169.014297	10057850.0
174.416702	275633.0
197.354507	234184.203125
201.292404	661111.125
202.871704	461152.8125
235.9729	249133.5
337.203094	159352704.0
338.20639	10384780.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120902
PEPMASS=492.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aripiprazole - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120902
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120902
SCANS=3458
80.106903	3561.800049
120.045601	4732.419922
122.013397	3817.73999
133.053207	37337.179688
160.040405	12021.879883
161.048203	63834.949219
162.055695	24679.269531
222.269394	3801.72998
228.004395	4383.430176
230.1651	3500.790039
267.983887	12050.360352
446.14151	23953.859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120904
PEPMASS=481.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Silibinin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)[C@@H]2[C@H](Oc3ccc(cc3O2)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120904
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120904
SCANS=3459
57.034302	749901.3125
57.037899	148720.09375
63.023899	100319.296875
65.003098	264754.59375
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83.013603	445367.6875
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107.013603	520061.40625
108.021599	124733.601562
109.029099	123063.796875
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119.051201	54863.140625
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124.016296	1101102.0
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125.0242	9529749.0
125.035599	727682.3125
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134.037201	179738.5
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135.045303	122821.601562
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146.037003	569828.375
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152.011307	5616452.0
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153.018707	536894.8125
159.044907	397594.3125
161.0242	140210.796875
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162.033096	100369.0
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164.047806	397388.5
165.018997	356429.5
169.015503	96090.4375
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173.025208	88780.796875
173.061905	106638.898438
173.497406	217966.40625
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180.006195	1324879.0
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186.031693	66533.203125
187.0401	470382.90625
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189.055298	193847.5
191.035095	236611.40625
193.049393	51720.109375
199.040604	119851.296875
201.055695	208612.0
205.050003	60542.0
211.040298	125208.203125
212.048492	63899.558594
213.055695	175445.90625
214.028793	72182.617188
214.063797	81286.59375
215.035095	340212.40625
216.042099	177804.796875
217.051697	111869.203125
218.023499	50187.941406
227.035202	188154.796875
229.050797	468543.59375
230.059494	92863.25
231.066406	117613.5
245.046204	68391.421875
255.029999	265047.90625
255.057205	64169.300781
256.038696	92221.640625
257.045685	417200.3125
258.053711	177660.703125
271.025604	51845.910156
273.040802	733543.375
273.076111	95856.523438
274.046997	127239.398438
275.858887	44853.101562
283.024811	155977.09375
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285.040985	111021.0
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451.100403	60023.050781
453.120605	95845.132812
463.103912	95208.820312
481.114288	626465.1875
482.118408	49147.699219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120906
PEPMASS=481.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Silibinin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)[C@@H]2[C@H](Oc3ccc(cc3O2)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120906
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120906
SCANS=3460
57.034302	642938.875
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111.009201	114880.703125
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123.044701	62984.179688
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125.040703	292296.3125
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134.037399	210212.796875
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139.041	131564.40625
145.029404	151215.0
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453.116394	95308.460938
463.105713	78267.921875
481.114502	944551.8125
482.11731	69673.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120908
PEPMASS=481.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Silibinin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120908
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120908
SCANS=3461
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453.118713	155186.5
463.107208	114704.101562
481.11441	865491.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120910
PEPMASS=481.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Silibinin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)[C@@H]2[C@H](Oc3ccc(cc3O2)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120910
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120910
SCANS=3462
57.034302	543765.8125
57.0378	91368.796875
63.0238	86333.929688
65.002998	181363.0
65.0065	83805.84375
83.013603	384144.59375
96.0214	229268.796875
107.013702	377594.90625
108.0224	69427.226562
109.029602	119083.601562
118.9608	49642.980469
121.029297	325867.09375
122.037697	75428.398438
123.045403	57379.429688
124.016403	834263.8125
124.731499	43235.25
125.0242	7809299.0
125.0355	589943.875
125.040703	285207.8125
126.027901	85460.890625
134.037292	132168.59375
135.044907	143050.203125
136.017105	70918.203125
137.024399	254124.796875
139.039993	139042.0
143.050903	51953.621094
145.029297	135117.90625
146.037201	495562.90625
147.008408	161628.5
147.044693	251474.90625
148.017197	51636.859375
149.024094	382672.5
149.061493	106267.796875
150.032501	62906.570312
151.003494	1779668.0
151.018204	88700.65625
152.0112	4842842.0
152.026703	301083.0
152.033493	149389.90625
153.0186	443406.3125
159.045105	313534.0
161.024796	49517.601562
161.060593	231922.203125
161.266495	48521.140625
162.031601	44692.800781
163.004395	93938.648438
163.0401	178700.203125
164.011795	59593.058594
164.047501	266988.6875
165.018997	218895.203125
167.049194	46941.160156
169.013596	157218.703125
171.046097	118175.601562
173.025101	56942.820312
173.061295	57891.238281
175.039597	147153.296875
177.019608	123808.898438
178.998398	1196338.0
179.071304	397039.1875
180.006195	1089101.0
181.014694	116638.5
183.046402	79843.453125
185.060898	136539.0
187.040207	352098.6875
188.048096	65788.21875
189.055405	131970.09375
191.035095	209628.796875
199.039597	89683.203125
201.055603	177306.703125
205.0513	71396.507812
211.040894	155567.5
212.047394	59182.039062
213.056107	186338.59375
215.035095	334040.90625
215.071106	52843.949219
216.042099	159309.5
217.050095	94752.226562
227.0354	160428.90625
229.050598	392252.59375
231.067398	76031.75
239.036102	62057.679688
245.046997	88402.851562
255.030594	179024.59375
256.037415	72738.78125
257.045593	374998.5
258.052704	187807.5
273.040497	657823.375
274.048492	107655.703125
283.024292	196347.296875
284.032806	185249.296875
285.042999	90099.34375
296.934601	48297.070312
301.035614	1507941.0
302.04129	142339.203125
453.121796	102867.0
457.29599	47837.929688
481.053497	57953.449219
481.114685	753215.8125
482.118011	102828.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120912
PEPMASS=481.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Silibinin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)[C@@H]2[C@H](Oc3ccc(cc3O2)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120912
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120912
SCANS=3463
57.034302	364678.0
62.243401	38452.179688
63.023998	82691.929688
65.002998	134431.90625
67.643898	35716.039062
83.013603	273984.90625
88.761101	39928.738281
93.034599	62765.640625
95.014099	56609.640625
96.0214	175359.703125
107.013702	260501.09375
108.525597	41407.949219
109.0299	89437.742188
111.008904	48359.03125
121.029404	308223.59375
122.038597	68017.390625
124.016403	716671.375
124.027199	43976.378906
125.0242	5943397.0
125.035599	462654.59375
125.040703	202570.90625
126.028	102081.796875
134.037094	144035.5
135.0457	54975.550781
136.0168	70870.679688
136.7155	38706.289062
137.024307	162389.40625
139.040298	121962.5
143.050995	66526.046875
145.029404	111642.601562
146.037003	327767.6875
147.008606	121883.203125
147.045105	165335.796875
149.024307	341399.3125
149.061798	93450.226562
150.032806	64319.808594
151.003494	1323449.0
151.018005	85713.859375
151.040497	54573.339844
152.011307	3699380.0
153.018097	336730.09375
159.045105	239618.59375
161.024399	39543.339844
161.060593	188322.90625
162.0327	61154.230469
163.040298	135962.5
164.048004	199191.296875
165.018997	147344.796875
169.014206	112780.398438
171.045395	80413.117188
175.0401	122305.203125
177.019897	82788.648438
178.998505	872853.125
179.017395	70659.882812
179.071106	210551.0
180.006302	965754.3125
181.014404	75372.398438
185.060898	105258.0
185.968307	42721.070312
187.0401	294813.1875
188.047806	95727.53125
189.055206	141821.0
191.035004	165221.59375
199.039398	66059.960938
200.046707	42966.058594
201.055801	196230.296875
205.050797	51367.101562
211.040604	154579.0
213.055298	133978.5
214.027893	45066.949219
214.064407	52838.890625
215.034805	244771.5
215.072098	46034.511719
216.043106	135532.5
217.050903	55314.820312
221.785294	40980.421875
227.034698	115358.398438
228.045395	43253.730469
229.050995	289012.5
230.059006	87483.742188
231.068604	62527.75
239.036606	53299.089844
239.085907	42182.179688
245.046295	84351.820312
255.030304	114158.898438
256.039093	81517.546875
257.04541	264832.1875
258.052399	111800.0
267.933411	41790.761719
273.040588	482019.09375
274.048706	66266.289062
283.024597	135353.703125
284.032501	164918.0
285.041687	76795.273438
301.035614	1325493.0
302.044586	72015.882812
453.119812	68894.140625
463.103485	50012.589844
481.114502	544235.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120914
PEPMASS=481.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Silibinin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)[C@@H]2[C@H](Oc3ccc(cc3O2)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120914
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120914
SCANS=3464
147.009201	37332.859375
147.044998	43598.53125
151.003693	89614.671875
152.011398	109215.203125
165.020493	31085.960938
166.7565	16974.910156
169.030502	18524.339844
170.038101	33639.828125
171.045105	83533.273438
174.097595	15469.370117
175.003494	174461.796875
176.011398	22569.179688
177.019302	110276.203125
178.998398	561334.375
179.073196	22426.890625
180.005905	182541.296875
181.083099	15833.349609
185.060104	52063.328125
187.039902	76351.257812
189.056793	37223.96875
191.036407	24362.5
193.014893	55056.109375
201.056	51541.53125
202.101807	469.140015
211.041	30202.740234
212.048798	27649.470703
213.055801	422284.6875
214.064194	29534.710938
215.035004	421320.40625
215.061707	21603.880859
215.072403	50905.550781
216.041107	20510.320312
217.014801	27211.960938
217.051102	21628.390625
218.022598	24698.160156
229.050797	282372.8125
233.046097	32705.080078
239.034897	181292.09375
240.042404	29403.339844
241.049606	19575.740234
243.0672	25138.150391
255.030106	108106.296875
255.063995	35717.648438
256.037994	24282.429688
257.045685	2505403.0
257.077911	86515.851562
257.092499	76597.320312
258.052307	284524.40625
259.060791	80000.546875
268.037415	20742.810547
271.061096	57720.730469
273.040985	231909.40625
273.076813	94705.148438
274.048309	39402.519531
283.025085	1667289.0
284.032501	427408.09375
285.040009	206844.40625
287.058197	38115.070312
289.073914	32454.109375
297.044006	38614.890625
297.078491	25148.789062
299.056885	109756.0
301.035614	8584744.0
301.096893	223757.796875
302.041412	664569.125
303.0513	31132.279297
307.061005	59172.46875
315.0513	114939.5
317.0672	119787.0
327.088104	96794.25
335.487488	20103.230469
337.072113	100205.5
346.689789	20140.240234
353.103394	100760.898438
355.082703	1896540.0
356.086487	81672.070312
365.102509	51697.628906
375.12619	27402.880859
377.103607	140887.0
380.223999	22830.660156
395.113708	116390.296875
397.094513	47241.398438
407.114594	243810.5
409.131897	45452.769531
419.114105	373598.3125
423.109192	100279.5
432.091614	34606.328125
433.093994	765246.375
434.098297	49733.058594
435.109192	716739.8125
436.110413	52664.871094
437.124695	1524567.0
438.127502	70249.726562
445.093994	327358.1875
451.104401	598546.875
452.109497	30544.080078
453.119812	8222172.0
454.122986	426982.3125
463.104309	8945925.0
464.107697	438091.3125
482.118195	1651460.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120917
PEPMASS=481.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Silibinin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)[C@@H]2[C@H](Oc3ccc(cc3O2)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120917
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120917
SCANS=3465
147.008804	36946.351562
147.046005	40269.628906
151.004593	60018.519531
152.011505	122337.203125
161.918106	36008.480469
171.045502	92582.773438
173.496994	187976.296875
174.481201	38164.589844
175.003403	205761.0
177.019806	99467.5625
178.998398	726864.6875
180.006393	226588.703125
185.061905	57641.039062
187.041306	76455.6875
189.056503	56064.160156
193.014603	70055.609375
202.102295	529.280029
204.152603	40789.878906
213.056	472815.8125
215.035095	586004.6875
215.072495	60241.769531
216.040894	52650.011719
229.050598	265038.8125
239.035202	182139.09375
255.0298	110975.296875
257.045807	3060768.0
257.078003	106531.398438
258.051697	318548.40625
259.063385	90096.976562
271.062103	46031.46875
273.04071	264366.6875
273.076202	92043.476562
274.046204	66467.257812
283.025085	1886006.0
284.032013	436933.8125
285.039886	139628.796875
289.071991	65121.511719
297.042694	62854.691406
297.080109	55611.738281
299.055786	77291.046875
301.035614	10353630.0
301.09671	264252.0
302.040802	960366.375
307.061615	46731.230469
315.051514	142288.296875
317.066986	212707.203125
327.089111	112119.203125
337.073792	92514.25
353.102814	136716.0
355.082703	2406760.0
356.085907	144058.796875
377.104492	131619.90625
395.114594	145519.796875
397.093109	51564.179688
407.114014	311686.8125
419.11441	450036.09375
423.11261	63057.660156
433.093811	858676.625
434.101288	76261.382812
435.109314	788795.375
437.124603	1809013.0
438.127197	135097.0
445.093201	346186.6875
451.104187	678991.3125
452.108398	63381.5
453.119812	9656163.0
454.123413	814885.875
463.104309	11242460.0
464.10791	873954.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120919
PEPMASS=481.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Silibinin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)[C@@H]2[C@H](Oc3ccc(cc3O2)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120919
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120919
SCANS=3466
140.688904	37755.878906
144.562897	34120.539062
147.045197	45851.628906
151.004898	89967.84375
152.011902	106436.101562
165.020905	43771.160156
166.309799	41825.378906
171.0466	100000.898438
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175.003296	159670.09375
177.020599	76723.8125
178.998505	552941.8125
180.006104	199145.796875
185.061096	56620.078125
187.040802	66813.929688
193.622803	49608.230469
202.102295	516.390015
213.055496	429826.09375
214.060898	58353.820312
215.035004	454330.09375
229.051102	242462.09375
232.734497	57433.160156
239.034302	183794.703125
253.441498	44236.710938
255.031403	101542.203125
257.045807	2421001.0
258.051208	319969.8125
259.060608	69588.96875
271.062103	67547.203125
273.040985	162493.296875
273.074188	53118.320312
274.049011	47124.769531
275.72229	46095.171875
283.025085	1557164.0
284.032104	329912.5
285.040192	154308.796875
289.072601	60562.769531
297.042297	81534.296875
299.055908	80571.796875
301.035706	8356439.0
301.097412	250610.703125
302.04071	778460.6875
303.051208	51173.429688
315.053192	83906.09375
317.066986	159665.0
327.08609	123986.296875
331.252197	56655.828125
337.073608	81712.5625
353.107513	85860.84375
355.082611	1982237.0
356.085907	133816.40625
377.105194	100661.703125
395.112701	128549.703125
397.095612	59928.300781
407.113312	230821.5
415.47699	66381.90625
419.113892	359994.90625
423.113007	82087.609375
433.094391	692357.375
435.109314	646442.125
436.110107	93727.171875
437.124695	1776026.0
438.129395	127515.0
445.094604	288015.5
451.104492	563041.375
452.112	62340.839844
453.119812	8453292.0
454.123413	831977.8125
463.104401	10295900.0
464.042786	55238.511719
464.107391	864588.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120921
PEPMASS=481.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Silibinin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)[C@@H]2[C@H](Oc3ccc(cc3O2)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120921
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120921
SCANS=3467
147.582001	31664.449219
151.003693	52045.539062
171.046295	48663.53125
173.521194	95337.476562
175.003494	48533.828125
178.998398	210943.59375
180.007294	89233.101562
185.062897	42594.03125
185.311203	34907.480469
202.102097	530.330017
213.055893	218935.5
215.035095	202249.203125
229.050598	119180.398438
239.033707	47462.289062
257.045685	1092223.0
258.051514	139246.5
259.063599	49081.140625
273.042511	81487.648438
273.074097	46735.148438
274.051788	42413.289062
283.024994	734245.0
284.031891	166851.5
285.040985	106598.203125
299.057007	65949.40625
301.035614	4154303.0
301.096405	116378.203125
302.04071	368014.3125
315.052612	72619.453125
317.067993	83382.84375
327.089111	67708.921875
355.082794	1018879.0
356.090515	48020.570312
377.105988	47376.269531
395.115601	56689.050781
407.114899	107906.203125
419.115509	152308.09375
433.092712	355623.6875
435.109589	333630.90625
437.124603	836243.875
438.132385	71765.039062
445.094604	129946.796875
451.104401	243255.296875
453.11969	4110451.0
454.123108	339054.1875
463.104187	4617127.0
464.107788	374610.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120923
PEPMASS=481.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Silibinin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)[C@@H]2[C@H](Oc3ccc(cc3O2)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120923
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120923
SCANS=3468
151.004898	19116.75
152.0121	35175.949219
175.0047	42521.011719
177.019196	20361.039062
178.998398	130346.796875
180.0065	36607.390625
202.101395	457.200012
202.111099	50439.5
213.056	81665.84375
215.034698	79424.820312
229.050995	58521.378906
239.036499	32859.949219
248.552795	20140.509766
257.045593	542881.625
258.052185	87436.257812
259.061005	28594.369141
273.041199	41086.519531
283.025085	329785.5
284.032196	83858.109375
285.042999	40967.171875
287.054413	20142.560547
301.035706	1975295.0
302.040588	148214.203125
315.051392	37723.019531
317.068207	41556.980469
337.071411	23793.410156
355.082794	479578.6875
356.086792	40133.960938
377.104706	21891.359375
407.113708	47356.570312
419.11499	95281.5
433.093201	170860.0
435.109009	166995.40625
436.124115	24872.410156
437.12439	358682.6875
438.130615	37232.398438
445.096405	46369.25
451.103912	113709.898438
453.11969	1882004.0
454.122803	162256.0
463.104309	2244552.0
464.108093	189564.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120925
PEPMASS=481.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Silibinin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)[C@@H]2[C@H](Oc3ccc(cc3O2)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120925
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120925
SCANS=3469
53.706501	42589.820312
54.695599	53914.578125
57.034401	2551098.0
63.023899	312248.59375
63.590199	46159.699219
65.003197	723357.8125
68.998199	117425.898438
81.034302	171190.796875
83.013702	1491144.0
87.165802	48199.691406
93.034401	273128.1875
93.139397	54398.308594
95.013603	124995.203125
96.0214	733825.5
96.992798	135295.5
107.005798	98181.289062
107.013802	1571061.0
108.0215	268277.90625
109.029503	417391.3125
111.008698	237838.203125
117.034897	75161.546875
119.013901	135156.0
119.0504	99146.492188
121.029503	1426849.0
122.037201	316633.1875
123.008598	83136.148438
123.044899	203010.296875
124.016602	2805621.0
125.024399	30070010.0
126.027802	474174.6875
131.0504	109792.898438
133.029495	58217.378906
134.037399	592796.875
135.009003	105500.296875
135.045105	410426.3125
136.016495	342351.6875
137.024399	731234.8125
139.039993	484392.0
143.049805	138904.40625
145.029404	400019.0
145.067001	64259.621094
146.037201	1640894.0
147.008606	539391.625
147.044998	778712.875
148.016296	201773.0
149.024399	1449082.0
149.060898	461173.09375
150.031906	250682.296875
151.003693	6070946.0
151.039993	213979.296875
152.011505	17738760.0
153.018707	1469277.0
155.049805	55358.359375
157.065994	153638.5
158.038696	56201.148438
159.045197	1025606.0
160.051498	55877.890625
161.024506	313425.8125
161.061005	732346.6875
162.032196	208426.0
162.198807	49023.300781
163.003906	366218.90625
163.0401	562848.875
164.011505	242296.796875
164.047897	935838.3125
165.019394	904985.875
165.054306	94223.890625
166.026199	55212.910156
167.035095	57714.261719
167.050507	108973.703125
169.014297	396819.0
170.036606	60649.359375
171.045105	548022.125
172.052307	175743.296875
173.024399	167898.90625
173.060394	225245.59375
174.032104	240452.09375
175.003693	163245.796875
175.039795	510366.59375
176.0112	137337.0
177.019394	474186.3125
177.056107	168156.203125
178.998596	5329892.0
179.071304	1444539.0
180.006195	4904157.0
180.073898	52684.429688
181.013397	417357.0
183.045105	364677.09375
184.052307	69835.078125
185.024399	61946.558594
185.060394	369149.59375
186.067001	47010.660156
187.039902	1426401.0
188.047394	471948.90625
189.018494	189452.90625
189.055603	687230.375
190.026505	68631.046875
191.035004	849181.6875
192.042404	137142.59375
193.014297	110581.796875
193.050507	98867.75
195.046005	49708.789062
196.053894	63240.371094
197.025208	58081.730469
198.033203	116767.203125
199.039993	289532.90625
200.047806	109197.601562
201.021393	67583.40625
201.055893	743497.0
201.292496	81096.570312
202.869797	96964.84375
203.035202	235486.296875
205.050293	293489.0
211.040298	671071.875
212.047195	193407.5
213.018997	125152.796875
213.055695	629768.625
214.026901	224509.40625
214.063095	187134.0
215.034805	1438597.0
215.071304	114008.0
216.042297	710628.875
217.013794	123850.101562
217.050598	531665.125
226.064407	55406.640625
227.034897	746878.375
228.042694	180820.0
229.050507	1766863.0
230.057495	420858.1875
231.028702	109954.101562
231.065903	298561.0
233.045593	131601.796875
239.034393	309528.8125
240.042206	209638.40625
241.050995	234521.0
242.021103	83804.476562
243.029297	136412.703125
245.045197	347054.5
253.0513	89346.171875
255.029907	954871.8125
255.062302	84836.398438
256.036896	343908.40625
257.045807	2254373.0
258.053314	1070804.0
259.060699	387002.3125
267.03009	64749.140625
268.038391	92993.320312
269.045197	101272.398438
271.025513	229620.296875
271.060394	80822.296875
272.032013	110230.0
273.040588	3934062.0
274.047394	716730.625
275.056091	166283.703125
283.024902	1268250.0
284.032593	1474437.0
285.040192	640014.6875
289.071686	84873.429688
299.056793	137467.90625
301.0354	10685360.0
302.041412	1022938.0
303.049286	59767.898438
311.092194	61979.660156
317.07019	72318.351562
321.674408	57691.058594
325.071014	80652.65625
355.083191	382048.8125
365.102203	54916.410156
370.713196	48479.410156
394.4953	58870.128906
407.109802	82596.203125
419.115906	92278.53125
423.108093	402793.3125
433.091797	115621.398438
435.108795	371687.1875
437.12381	333632.5
445.095093	154347.40625
451.1026	589903.3125
453.11911	1915744.0
454.121887	141149.40625
463.103394	1496578.0
464.109711	112411.398438
481.113892	12549760.0
482.116791	948862.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120928
PEPMASS=481.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Silibinin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)[C@@H]2[C@H](Oc3ccc(cc3O2)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1
INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120928
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120928
SCANS=3470
150.099792	124131.0
152.009796	187565.296875
171.045807	188748.90625
175.003693	322773.90625
177.019608	252343.5
178.554596	159574.5
178.984497	146933.09375
178.998596	1456405.0
180.006302	457505.59375
201.072006	443527.5
202.873306	234635.09375
213.055801	1328529.0
215.035095	852095.1875
229.050797	672696.8125
239.036407	455530.09375
257.04599	7037390.0
258.052307	733916.5
259.060486	295672.09375
271.062408	193673.5
273.040405	467740.6875
274.047394	208964.203125
283.025391	4271337.0
284.031708	1054876.0
285.039612	557323.6875
299.054504	201749.796875
301.036011	25980120.0
302.041504	2542465.0
315.053101	342052.6875
317.066406	456285.90625
327.087494	373798.6875
353.106293	363946.6875
355.083496	6947696.0
356.088104	515965.40625
377.106812	253065.0
395.115997	530381.625
407.115204	989137.625
407.170502	190026.09375
419.115509	1316150.0
423.109711	311760.3125
433.094788	2001218.0
434.09729	266353.6875
435.109711	2046644.0
436.115601	316574.5
437.125702	5809185.0
438.129211	426321.3125
445.093597	789543.875
451.105713	1767004.0
453.120911	27155850.0
454.124512	2480334.0
463.105499	32546550.0
464.108887	2858632.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120930
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-phenylalanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120930
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120930
SCANS=3471
58.029598	19605970.0
58.033298	4351603.0
58.035099	864740.375
60.8638	284666.59375
70.029602	5308100.0
70.0345	742532.1875
71.796402	282308.3125
72.008797	2977970.0
72.013802	475681.3125
91.055099	13537590.0
91.062302	1703716.0
125.007103	269828.40625
125.979698	297736.6875
147.044907	22886800.0
147.059296	1621487.0
162.091995	1286510.0
164.071594	64056688.0
164.088699	3601647.0
164.095703	2173231.0
187.900208	309898.6875
202.101105	220.369995
206.082199	27989060.0
206.116501	858800.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120932
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-phenylalanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120932
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120932
SCANS=3472
55.802299	415608.6875
57.922298	356890.40625
58.029598	18212310.0
58.033298	4034237.0
70.029602	5059698.0
70.0345	1038714.0
72.008904	3045586.0
72.013603	918513.5
91.055099	12219860.0
91.061996	1476595.0
107.784302	502763.40625
109.097198	390582.59375
118.066299	531852.375
129.447403	389459.90625
147.044998	20596100.0
147.059296	1388732.0
162.092499	1255036.0
164.071594	59694740.0
164.088699	3230032.0
164.095795	2139662.0
173.5186	1908653.0
202.101196	223.139999
206.082199	25323340.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120935
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-phenylalanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120935
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120935
SCANS=3473
58.029598	17061890.0
58.033298	4110298.0
58.035198	705713.8125
70.029602	4382880.0
70.034302	706289.625
71.600899	441333.1875
72.008797	2739829.0
73.150597	436854.59375
91.055	11792040.0
91.062202	1756175.0
93.160202	380687.90625
106.9711	359881.1875
123.022202	421414.8125
132.673798	405193.09375
144.794998	448104.09375
147.044907	20585180.0
147.059204	1453413.0
162.092194	1276247.0
164.071594	52680632.0
164.088593	3128900.0
164.095901	2057888.0
174.666306	408355.0
202.100998	287.0
206.082108	23362860.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120937
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-phenylalanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120937
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120937
SCANS=3474
57.703201	360235.0
58.029598	13940720.0
58.033298	2863827.0
70.029602	3269259.0
72.008797	2289228.0
91.055099	8404674.0
91.061996	933253.0
118.066704	381239.8125
147.044998	15780290.0
147.059204	959672.3125
153.192902	477733.09375
162.093796	447134.3125
164.071701	38971848.0
164.088593	1959677.0
164.095795	1552133.0
173.519608	1658790.0
191.181198	419209.1875
206.082199	16471600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120940
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-phenylalanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120940
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120940
SCANS=3475
58.029499	8218096.0
58.033298	1888723.0
62.2519	308439.5
70.029602	1760708.0
72.008797	1401274.0
91.055	4979464.0
91.061897	529928.125
147.044907	8886779.0
164.071503	25412440.0
164.088699	1567599.0
173.495407	636561.125
202.101395	226.350006
206.082108	10460810.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120942
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-phenylalanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120942
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120942
SCANS=3476
70.029602	498353.3125
72.009499	129859.398438
91.055496	262830.8125
102.460899	113727.703125
107.431999	101371.398438
135.902893	109328.296875
147.044907	23110180.0
147.059296	1551448.0
147.065704	718843.6875
162.092407	1392024.0
164.071594	178990208.0
164.088501	10232920.0
164.095596	5969615.0
202.101898	274.540009
206.082108	628218.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120944
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-phenylalanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120944
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120944
SCANS=3477
56.159698	484596.6875
57.6278	505243.59375
70.0299	834177.3125
87.784599	539392.8125
91.055298	582547.875
147.044907	26484190.0
147.059296	1803042.0
162.092407	1712267.0
162.1064	570287.5
164.071594	223013296.0
164.088699	12335200.0
164.095596	7567082.0
190.119095	538920.875
202.101807	453.470001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120946
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-phenylalanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120946
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120946
SCANS=3478
68.111198	383014.3125
69.275398	355910.3125
72.502899	407945.6875
83.110497	404354.5
91.055199	452834.5
147.044998	14914710.0
147.059097	1028235.0
162.093002	847627.0
164.071594	132378400.0
164.088699	6905884.0
164.095596	4536597.0
173.497299	1533211.0
185.656906	391493.8125
202.101395	470.98999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120949
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-phenylalanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120949
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120949
SCANS=3479
58.029598	49768500.0
58.034599	1324915.0
70.029602	14005970.0
72.008904	7672620.0
91.055099	38736208.0
103.055099	757123.3125
115.027397	512303.5
118.066704	680627.125
121.866997	546931.3125
147.044998	39441980.0
162.0923	1873204.0
164.071701	109498800.0
173.504807	988276.8125
201.071106	770184.6875
201.290695	1022780.0
202.872498	768195.625
206.082306	41099072.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120951
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-phenylalanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120951
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120951
SCANS=3480
58.0298	49887120.0
62.9221	514304.8125
65.5354	533193.3125
70.029701	15272290.0
72.009102	7968917.0
72.573502	544483.125
88.947899	492393.1875
91.055199	41878300.0
103.055298	768573.8125
104.233101	578533.1875
118.066803	561129.3125
147.045105	40382008.0
162.092499	1726433.0
164.071793	111166896.0
177.423203	630402.875
201.071503	1022720.0
201.289597	1285936.0
202.873001	1310052.0
206.082306	38499048.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120953
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-phenylalanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120953
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120953
SCANS=3481
58.0298	53499780.0
64.3349	493710.09375
70.0298	15940920.0
72.009102	8288747.0
91.055298	41340560.0
100.6959	578121.1875
147.045105	40920860.0
162.092499	1561552.0
164.071701	121067600.0
201.072006	610290.125
201.291107	864578.625
202.871002	810266.875
205.272797	571116.0
206.082306	40219660.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120955
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-phenylalanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120955
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120955
SCANS=3482
58.0298	44613912.0
60.417702	525774.875
61.607101	559297.375
70.0298	11855500.0
72.009003	6199252.0
74.166496	504458.5
91.055298	33517640.0
118.0662	699171.1875
147.045105	35565768.0
162.093201	1498223.0
164.071701	97790352.0
201.071304	612211.625
201.290695	868228.125
202.869904	1043112.0
206.082108	34385260.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120958
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-phenylalanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120958
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120958
SCANS=3483
50.2024	510179.09375
54.902401	496235.5
57.000099	468751.3125
58.0298	43257400.0
62.0331	575566.8125
70.0298	12582920.0
72.009003	6413906.0
84.576797	508080.59375
91.055199	33420730.0
118.065102	597517.625
118.18	532263.875
147.045105	37293060.0
154.409897	555984.375
162.092697	1452308.0
164.071793	97110320.0
201.070694	775913.125
201.291595	1265919.0
202.871002	1341252.0
206.082306	35016208.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120961
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-phenylalanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120961
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120961
SCANS=3484
52.1646	451764.3125
53.032299	382104.5
53.598099	532170.3125
60.850498	452493.5
70.029602	3160002.0
72.239899	364327.40625
76.147499	496010.1875
91.054802	1230000.0
147.044998	49045180.0
162.092697	2980544.0
163.495193	576382.375
164.071701	404679616.0
164.650894	669523.375
201.070694	1128489.0
201.290298	1797360.0
202.871399	1835052.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120963
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-phenylalanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120963
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120963
SCANS=3485
54.650398	531692.5
67.426804	527313.3125
70.0298	3348668.0
70.462997	495265.0
91.055397	1718431.0
104.741898	555231.3125
147.045197	50600032.0
162.092407	3628515.0
164.071701	404003104.0
173.484695	1212933.0
201.071594	1555350.0
201.288696	1438492.0
202.873199	1632316.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120965
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-phenylalanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120965
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120965
SCANS=3486
57.443298	600012.3125
59.0079	642208.875
59.060902	516158.40625
63.771301	618374.125
70.0298	2891088.0
77.360199	585398.3125
91.055603	986776.625
107.498398	597208.125
134.737106	643103.375
146.140198	602818.8125
147.045197	49753248.0
162.092896	2803205.0
164.071793	408372288.0
173.503494	1431907.0
185.203995	703664.6875
201.071198	1614418.0
201.289795	1424455.0
202.871506	1720766.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120967
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-phenylalanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120967
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120967
SCANS=3487
70.029602	3614523.0
75.257202	467015.5
86.650497	514777.59375
91.055099	937456.375
110.574997	550124.6875
147.045105	46693312.0
150.231598	526726.875
162.092896	3613271.0
164.071701	403797696.0
173.484406	1096264.0
201.071106	1545107.0
201.290207	2088146.0
202.872299	2285276.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120969
PEPMASS=206.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-phenylalanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120969
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120969
SCANS=3488
70.029701	1947173.0
91.055397	696922.375
126.549896	441514.3125
133.595596	541317.8125
147.045197	26443130.0
162.092896	2019108.0
164.071701	216581408.0
173.504807	728639.375
201.071198	1017391.0
201.291794	1409393.0
202.871094	1034459.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120972
PEPMASS=156.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tiglylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120972
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120972
SCANS=3489
56.0023	40558.640625
56.013901	148826.796875
61.334702	47359.378906
66.034698	512487.40625
66.039001	100255.5
68.050301	137535.5
74.024498	3045956.0
74.0298	505011.5
80.050797	52122.53125
82.066498	78914.679688
91.218102	38526.328125
95.0382	83403.617188
96.045197	2155921.0
96.053001	256670.0
108.006104	43647.839844
110.060997	1385654.0
110.07	123057.101562
112.076599	8391721.0
112.086403	763552.1875
112.090698	293544.1875
129.943695	44055.660156
138.055893	225831.59375
155.949799	59818.789062
156.066406	14262020.0
156.082397	867457.5
156.088806	419162.3125
202.101807	259.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120974
PEPMASS=156.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tiglylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120974
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120974
SCANS=3490
51.229401	153627.703125
57.156799	154286.796875
58.466499	168011.796875
58.6716	148407.796875
66.034599	789876.625
68.050797	246488.0
74.024399	4721478.0
74.029701	713964.125
74.032303	221792.203125
77.238899	164002.5
96.045197	3283110.0
96.052902	420797.3125
100.5961	172542.203125
110.061096	2198688.0
112.076599	14296380.0
112.086403	1352475.0
114.204597	177428.09375
124.812798	178128.796875
138.055893	506908.0
156.066406	24430950.0
156.082397	1492253.0
156.088898	821749.8125
205.1371	182916.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120976
PEPMASS=156.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tiglylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120976
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120976
SCANS=3491
66.0345	923910.875
74.024399	4450639.0
74.029602	687191.375
80.914597	293946.59375
86.470802	293376.59375
92.0019	288801.59375
96.045197	3165332.0
110.060997	1793247.0
112.076599	13939400.0
112.086403	1270927.0
156.066299	24635690.0
156.082306	1393254.0
180.261902	284871.8125
202.101303	248.380005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120978
PEPMASS=156.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tiglylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120978
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120978
SCANS=3492
56.876701	265387.59375
59.736198	287317.40625
66.035103	604702.8125
73.784302	314682.3125
74.024399	3901148.0
74.029602	854278.0
76.611603	309946.1875
83.866798	304282.40625
96.045197	2532598.0
104.154999	339236.59375
110.060898	1909853.0
112.076599	10990560.0
112.086403	1152891.0
156.066299	20785960.0
156.082397	1307358.0
158.144806	296075.3125
202.101303	326.459991
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120981
PEPMASS=156.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tiglylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120981
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120981
SCANS=3493
52.170799	266875.3125
53.843102	265354.6875
63.810101	245674.796875
66.035004	572728.375
69.3563	296064.5
74.024399	1970742.0
75.771599	266279.3125
96.045303	1504662.0
103.299797	250574.40625
110.060799	1157992.0
112.076599	6437095.0
112.086098	445478.40625
117.967499	230822.59375
134.571899	262131.5
156.066406	11936110.0
156.082397	770588.125
173.518005	906021.875
202.113495	287110.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120983
PEPMASS=156.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tiglylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120983
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120983
SCANS=3494
70.0485	7042.5
74.019203	242024.09375
74.024399	6827530.0
74.029701	1105039.0
74.032303	252099.796875
96.045197	136904.40625
110.060997	159544.203125
110.070297	13747.94043
112.076599	6029298.0
112.086304	535536.125
112.090599	204568.203125
126.055801	38925.28125
138.055893	185692.5
156.066299	4144207.0
156.082397	239086.09375
156.088699	135853.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120985
PEPMASS=156.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tiglylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120985
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120985
SCANS=3495
61.7878	202231.90625
74.019302	1183988.0
74.024498	32925230.0
74.0298	5495422.0
74.032402	1175218.0
76.830902	187154.5
84.980003	196233.796875
96.045303	779031.6875
106.090897	213983.40625
109.726196	215800.09375
110.060898	746456.375
112.076698	32524470.0
112.086403	3081596.0
112.090599	959381.6875
138.055801	918341.375
156.066406	1148335.0
157.099594	233507.5
169.235306	210674.40625
173.519104	703410.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120988
PEPMASS=156.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tiglylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120988
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120988
SCANS=3496
54.116402	292234.1875
64.937698	321697.3125
74.024498	13857900.0
74.0298	2284943.0
96.0457	297813.3125
112.076698	12480870.0
112.086403	1109374.0
122.497902	266981.1875
156.067307	377372.8125
202.101196	499.040009
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120990
PEPMASS=156.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tiglylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120990
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120990
SCANS=3497
56.803299	127484.296875
59.698799	105815.203125
74.024399	2454990.0
74.029602	353888.1875
94.049797	101587.0
112.076599	2680677.0
112.086304	197099.90625
115.807701	112851.296875
135.6884	101217.796875
202.101196	453.839996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120993
PEPMASS=156.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tiglylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120993
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120993
SCANS=3498
52.012402	189176.5
56.013901	305027.90625
66.034897	1170876.0
68.050499	534508.375
74.020103	443385.40625
74.024696	7974218.0
80.050797	226858.296875
85.879402	225740.796875
95.037498	250552.90625
95.197304	188310.796875
96.045303	5681401.0
110.061203	3074976.0
112.076897	20721390.0
138.055603	368126.09375
156.066803	24917840.0
198.237	202116.296875
201.071198	341498.90625
201.290405	764990.3125
202.871796	838344.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120995
PEPMASS=156.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tiglylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120995
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120995
SCANS=3499
55.003899	206958.40625
56.014	409529.3125
59.043301	205231.59375
65.388702	234536.09375
66.034798	1631831.0
66.890503	232154.09375
67.172302	241334.59375
68.050697	468557.3125
74.024696	6976600.0
82.066101	395459.40625
89.665497	234896.0
95.037498	297220.3125
96.038803	399337.8125
96.045303	4627430.0
103.921097	218753.203125
110.061302	3465841.0
112.076897	18724790.0
124.623299	258059.796875
138.055298	358939.1875
156.066696	22859290.0
201.070206	305863.5
201.288895	1280453.0
202.872894	1097565.0
204.030807	239503.703125
204.686005	219544.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006120997
PEPMASS=156.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tiglylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006120997
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006120997
SCANS=3500
56.014	563825.6875
56.2272	218115.90625
66.034897	1411708.0
66.0382	214275.90625
68.0504	711794.375
74.024696	7097659.0
95.037201	439067.3125
96.045303	6002734.0
110.061203	3898055.0
112.076797	21870590.0
126.057297	249845.90625
132.920502	294194.0
147.845993	297790.59375
156.066696	25794750.0
198.378494	273760.3125
201.071106	354140.3125
201.289597	456663.6875
202.873596	447256.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121000
PEPMASS=156.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tiglylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121000
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121000
SCANS=3501
56.014198	258186.296875
64.247398	187391.09375
64.811401	222284.40625
66.034798	1116628.0
68.050697	399629.3125
74.024696	5718441.0
96.045303	4145744.0
110.061203	2994449.0
112.076897	16385230.0
118.290802	228927.5
138.055893	337894.6875
139.675003	210752.40625
156.066696	20117860.0
192.191605	248945.0
201.071396	366001.3125
201.291702	584992.375
202.870407	658772.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121002
PEPMASS=156.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tiglylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121002
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121002
SCANS=3502
66.034897	732311.6875
68.050598	218247.703125
74.024696	3075560.0
95.0373	188566.40625
96.039101	204162.0
96.045303	2538725.0
103.234497	184794.203125
110.061096	1860815.0
112.076797	9690812.0
151.0439	196991.90625
156.066696	13050730.0
173.501602	230261.703125
201.070496	251652.09375
201.289902	429279.6875
202.873398	498402.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121004
PEPMASS=156.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tiglylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121004
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121004
SCANS=3503
63.344501	168593.90625
74.024399	54922480.0
79.040199	143051.703125
96.044998	986694.875
110.060898	1190777.0
112.076599	50287720.0
126.055702	338353.3125
138.055801	1402009.0
156.065308	300001.5
173.484802	182720.296875
201.070801	254229.90625
201.290604	267468.6875
202.871796	229496.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121007
PEPMASS=156.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tiglylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121007
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121007
SCANS=3504
71.900703	189136.203125
74.024399	57383500.0
76.824799	237909.59375
96.044998	951138.8125
110.060997	1111792.0
112.076599	52363200.0
126.055901	317116.59375
138.055496	1308236.0
156.065994	452067.0
201.071106	302843.8125
201.289001	1172343.0
202.873093	1161357.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121009
PEPMASS=156.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tiglylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121009
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121009
SCANS=3505
50.937801	181295.0
74.024399	52793800.0
74.031998	1430076.0
75.556297	254961.59375
96.044899	947863.625
110.060898	1117479.0
112.076599	45845008.0
126.056297	422201.90625
138.055893	1327159.0
156.065796	330805.3125
201.070496	396879.8125
201.291306	877815.8125
202.871094	763714.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121011
PEPMASS=156.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tiglylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C=C(\C)/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121011
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121011
SCANS=3506
65.641701	160969.0
74.024399	16789150.0
81.399498	195822.5
96.045403	267775.8125
110.061302	339350.59375
112.076599	13336230.0
138.056305	441744.8125
201.288406	341480.59375
202.872604	275759.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121013
PEPMASS=116.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceturic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121013
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121013
SCANS=3507
57.764999	14094.150391
58.9445	15194.969727
59.028301	18660.869141
72.0457	38769.71875
74.019302	375677.09375
74.024498	11331710.0
74.0298	1608418.0
74.032303	414137.3125
82.486298	14702.219727
125.149597	15542.080078
147.418106	17221.300781
202.101593	368.23999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121015
PEPMASS=116.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceturic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121015
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121015
SCANS=3508
52.7187	18440.800781
72.0457	44275.710938
74.019302	314989.1875
74.024498	9385270.0
74.0298	1356070.0
74.032303	335049.8125
84.511002	20849.210938
102.679497	23345.480469
136.397095	20517.859375
161.178802	20377.089844
176.726501	18865.419922
202.102005	370.850006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121018
PEPMASS=116.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceturic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121018
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121018
SCANS=3509
57.150501	19622.890625
72.045403	26908.679688
74.019203	231467.59375
74.024498	7387904.0
74.0298	1027151.0
74.032204	270677.3125
83.073997	21333.429688
91.744698	18228.650391
138.178604	18462.779297
173.518005	84928.40625
202.101395	465.329987
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121045
PEPMASS=116.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceturic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121045
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121045
SCANS=3510
72.045601	25405.759766
74.019203	192992.296875
74.024498	6141431.0
74.0298	846306.3125
74.032204	233974.203125
137.233093	13539.990234
140.903793	12147.299805
150.872696	14754.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121048
PEPMASS=116.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceturic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121048
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121048
SCANS=3511
74.019203	146578.40625
74.024498	4777739.0
74.0298	674834.0
74.032204	185672.203125
76.006104	8407.19043
95.949097	10903.959961
100.886803	8791.139648
111.840698	10249.280273
141.439102	8624.509766
189.024994	10054.120117
202.101501	258.23999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121050
PEPMASS=116.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceturic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121050
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121050
SCANS=3512
54.035	17419.419922
56.014	97118.507812
59.106098	16193.799805
59.6534	14431.660156
72.045197	1071002.0
72.050301	156406.703125
74.019302	306349.59375
74.024498	9202797.0
74.0298	1332907.0
74.032303	349252.0
116.035202	1268118.0
116.045502	97018.296875
163.338501	16426.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121052
PEPMASS=116.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceturic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121052
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121052
SCANS=3513
54.034801	35858.730469
56.013802	140929.0
60.7495	22186.480469
72.045197	1268206.0
72.050301	191311.0
74.019203	337646.1875
74.024399	10433600.0
74.029701	1509255.0
74.032204	387276.8125
79.121002	21604.220703
96.119904	19902.460938
110.291496	23681.990234
116.035103	1345670.0
116.045303	104171.0
142.811707	19504.859375
159.841797	20450.300781
193.624405	20209.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121053
PEPMASS=116.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceturic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121053
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121053
SCANS=3514
50.292702	21069.630859
56.013901	85701.953125
60.136501	18586.339844
65.314499	18797.730469
72.045197	995669.1875
72.050301	146867.40625
74.019302	310522.90625
74.024498	9081330.0
74.0298	1314713.0
74.032303	338602.90625
78.758202	20873.390625
90.253098	19106.089844
116.035202	1138803.0
116.045502	89222.210938
202.101501	269.859985
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121056
PEPMASS=116.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceturic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121056
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121056
SCANS=3515
56.013901	94097.476562
72.045197	1026828.0
72.050301	148719.0
72.052696	37636.921875
74.019302	291983.5
74.024498	8284777.0
74.0298	1202364.0
74.032303	296729.8125
86.139397	18199.449219
89.286797	21126.210938
106.211601	19030.490234
113.091499	20788.109375
115.2836	21919.419922
116.035202	1038466.0
116.045601	87249.742188
131.308105	19144.439453
145.674301	21359.869141
173.498306	83049.203125
187.732697	20879.789062
202.100998	207.160004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121059
PEPMASS=116.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceturic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121059
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121059
SCANS=3516
56.013901	78096.84375
72.045197	827645.875
72.050301	126080.203125
73.811699	17105.289062
74.019302	244734.5
74.024498	7323094.0
74.0298	1097671.0
74.032303	271841.1875
102.624397	16901.779297
112.206497	14970.959961
116.035202	976685.125
116.045502	75474.40625
129.148193	17980.179688
202.101807	237.020004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121061
PEPMASS=116.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceturic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121061
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121061
SCANS=3517
51.061001	21995.849609
54.034599	81623.109375
56.013802	320685.59375
61.996799	19397.439453
72.045097	2207254.0
74.024399	19248490.0
74.0317	541709.375
79.250099	25494.109375
84.631203	22828.75
111.302002	21439.919922
116.035004	1843746.0
201.286194	26307.089844
206.617401	23350.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121063
PEPMASS=116.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceturic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121063
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121063
SCANS=3518
53.0425	21364.460938
54.034599	60691.480469
54.444901	18141.080078
55.591599	21023.330078
56.013802	287528.90625
71.525902	21808.289062
72.045097	2013375.0
72.0522	53659.859375
73.849197	27743.359375
74.024399	18820710.0
74.031799	483470.40625
94.030998	24746.320312
95.318604	20013.449219
102.125397	18373.830078
116.035004	1683714.0
201.2883	38099.25
202.873199	30663.859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121066
PEPMASS=116.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceturic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121066
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121066
SCANS=3519
54.0345	79127.429688
56.011398	28626.410156
56.013802	318368.1875
56.709801	20315.990234
65.220802	17867.789062
67.727898	24320.820312
71.1521	17393.970703
72.045097	2457807.0
73.848801	32162.259766
74.024399	20424500.0
74.200699	33441.269531
110.132896	24194.509766
116.035004	1875244.0
116.721001	22016.410156
201.288803	46302.078125
202.872498	43603.699219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121068
PEPMASS=116.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceturic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121068
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121068
SCANS=3520
54.034599	58743.070312
56.013901	241575.203125
72.045097	1973646.0
73.849297	48734.640625
74.024399	16675160.0
74.200203	31880.259766
85.9524	22006.179688
91.595901	24029.550781
97.300499	25665.330078
116.035004	1528842.0
201.289001	67148.21875
202.873093	65530.121094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121070
PEPMASS=116.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceturic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121070
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121070
SCANS=3521
53.817902	8899.400391
54.0345	48751.859375
54.150002	8979.75
56.013802	146310.0
63.6763	7878.540039
72.045097	1107094.0
73.849602	20476.560547
74.024399	9388024.0
74.199898	19931.330078
97.764198	7872.259766
116.035004	833741.875
173.484406	13793.160156
201.071396	11241.849609
201.291901	21765.339844
202.8703	28779.970703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121072
PEPMASS=116.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceturic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121072
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121072
SCANS=3522
54.856899	6617.279785
54.908401	5170.310059
57.005001	5986.75
72.045197	46096.578125
73.849297	11851.980469
74.024399	11114180.0
74.200302	9796.5
75.583099	6695.799805
83.892197	5907.75
97.537804	6076.859863
97.671898	5802.310059
98.912003	6097.370117
161.782593	6982.540039
201.070908	9256.049805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121073
PEPMASS=116.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceturic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121073
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121073
SCANS=3523
50.121601	18980.550781
50.362	17913.880859
64.615501	18087.099609
66.932098	17836.490234
72.045097	68457.703125
73.214203	17463.800781
73.849098	35412.421875
74.024399	20927570.0
74.031898	527372.625
74.200302	32704.019531
81.117699	20683.310547
87.571503	20866.759766
95.037003	18743.970703
98.960503	21522.429688
125.555801	20815.539062
201.071304	38026.589844
201.093506	19961.220703
201.289902	76963.296875
202.872101	59621.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121074
PEPMASS=116.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceturic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121074
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121074
SCANS=3524
72.045097	76825.320312
73.849197	19803.939453
74.024399	18339820.0
74.200302	28095.279297
90.534103	19834.789062
152.362503	20970.900391
191.389496	22298.619141
201.289307	34571.761719
202.873398	33459.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121076
PEPMASS=116.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceturic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/CC(=O)O)/O
INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121076
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121076
SCANS=3525
64.485901	8096.879883
72.045303	13250.230469
74.024399	3679566.0
74.200401	11401.570312
133.031296	9046.370117
201.288696	30402.589844
202.404007	7467.140137
202.873199	30652.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121078
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adipic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121078
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121078
SCANS=3526
56.233799	120375.703125
67.730202	150199.59375
76.658302	123375.703125
81.034302	2160768.0
81.040199	278425.40625
83.043701	4200741.0
83.049896	126078200.0
83.056198	16102210.0
83.059097	5052608.0
101.060501	60741660.0
101.068901	5825406.0
101.072601	2392523.0
103.544098	131522.40625
127.039902	2805548.0
127.051399	195161.703125
145.050507	2912906.0
145.064102	206240.796875
202.101196	244.270004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121080
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adipic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121080
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121080
SCANS=3527
50.6516	483128.40625
55.4701	402566.8125
57.1604	456029.8125
57.716801	409437.59375
57.752899	439928.40625
63.725899	400623.09375
68.5951	439545.09375
81.034302	1432383.0
83.0439	3336572.0
83.050003	92695600.0
83.056198	11246490.0
83.059097	3463543.0
101.060501	44199120.0
101.068901	4055942.0
101.072601	1709378.0
106.019096	440188.5
127.039902	2401760.0
145.0504	2297083.0
152.304306	450152.8125
160.381195	480567.3125
180.011795	527301.125
188.930893	435196.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121082
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adipic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121082
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121082
SCANS=3528
58.6707	241311.90625
59.944302	209107.09375
73.256203	221504.0
81.034599	435423.5
83.050003	18454470.0
83.056297	2178188.0
87.331902	208878.703125
89.315498	246474.90625
101.060501	7946978.0
101.068703	725149.625
127.040199	550342.6875
145.050903	666501.8125
173.499405	353157.3125
197.394104	301546.0
202.1017	238.289993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121085
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121085
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121085
SCANS=3529
50.057598	51815.539062
52.430401	62338.628906
81.028297	504125.59375
81.034302	13991910.0
81.040298	2063477.0
81.043198	543615.6875
83.0438	1437384.0
83.049896	40115848.0
83.056198	5668960.0
83.059097	1572091.0
100.934196	79487.289062
101.0522	1173033.0
101.060501	36916900.0
101.068802	3973750.0
101.072601	1374844.0
127.039803	720929.375
145.050507	23061540.0
145.064697	1524945.0
145.070602	780476.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121087
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121087
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121087
SCANS=3530
75.951103	239964.59375
81.034302	28997010.0
81.040398	3724847.0
81.043098	1028112.0
83.0438	2940804.0
83.050003	85880528.0
83.056198	10610140.0
83.059097	3175201.0
101.060501	81408096.0
101.068901	7667469.0
101.072502	3053828.0
127.039902	1701642.0
133.797897	222836.59375
145.050507	48438240.0
145.064697	2773931.0
145.070602	1752407.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121089
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121089
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121089
SCANS=3531
57.279999	387081.5
81.034302	33052720.0
81.040398	4151829.0
81.043098	1329628.0
83.013298	388838.6875
83.043701	3006990.0
83.050003	93893376.0
83.056198	11330390.0
83.059097	3393303.0
93.404602	381691.40625
101.0606	87445880.0
101.069	8185010.0
101.072601	3344696.0
127.039803	2418042.0
136.252808	371808.09375
145.050507	52859352.0
145.064804	2886321.0
145.070602	1820348.0
202.101395	338.549988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121091
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121091
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121091
SCANS=3532
55.0825	394866.5
81.034302	25376770.0
81.040398	3330094.0
83.050003	74540080.0
83.056198	9703808.0
83.059097	2669545.0
101.060501	70657552.0
101.068901	7091010.0
101.072601	2589707.0
104.0215	398442.6875
104.717499	454959.3125
127.039703	1442729.0
145.050507	44919872.0
145.064606	2698290.0
145.070694	1688337.0
173.495697	752036.3125
185.364594	423507.40625
196.617203	433367.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121094
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121094
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121094
SCANS=3533
81.034302	15576740.0
81.040398	1953928.0
83.050003	44811240.0
83.056297	5623003.0
83.059097	1341967.0
90.067299	325601.1875
93.8629	387177.0
101.0606	42429980.0
101.068901	4220838.0
101.072601	1366885.0
101.390404	348000.8125
109.428101	352553.3125
122.1408	374782.1875
124.458603	335556.8125
127.040298	1040332.0
145.050507	27153280.0
145.064804	1643216.0
173.518799	421222.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121096
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121096
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121096
SCANS=3534
53.110699	166254.796875
56.294201	193099.796875
57.7495	158349.296875
61.520199	162246.09375
65.038399	159479.0
70.908997	194034.703125
71.636398	152315.59375
78.990997	162785.703125
81.034203	44629280.0
83.049896	122617400.0
86.793198	168630.296875
90.909103	177824.90625
99.874298	169397.59375
101.060402	112418800.0
124.7892	215312.703125
127.039902	8014682.0
127.091904	179449.703125
145.050293	42551460.0
201.071304	246500.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121099
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121099
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121099
SCANS=3535
54.011002	472824.40625
57.549	349326.90625
59.013599	297886.5
81.034401	61009960.0
82.841797	361838.8125
83.050003	163170704.0
101.0606	148384304.0
127.0401	10010680.0
134.619202	321277.90625
145.050507	56623320.0
173.501999	393416.90625
201.072998	436198.90625
201.287796	704261.8125
202.873703	508330.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121101
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121101
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121101
SCANS=3536
54.010799	708955.6875
81.034401	70495760.0
83.050003	182512704.0
87.954201	408411.3125
91.761902	429291.6875
101.0606	173345296.0
102.059196	447800.3125
108.472603	438397.1875
126.464302	457899.8125
127.040001	11767890.0
128.780701	530238.875
145.050507	63212520.0
201.069794	561390.875
201.287903	725271.625
202.875198	728851.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121104
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121104
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121104
SCANS=3537
58.991699	434787.1875
78.943298	412085.0
81.034203	30986920.0
83.049797	80937376.0
90.205299	501233.09375
101.060402	74588000.0
107.858101	416860.40625
112.840599	438739.40625
121.652298	451670.8125
127.040001	5135632.0
128.483398	399621.3125
130.218094	471241.1875
145.050293	29846490.0
160.291199	447308.40625
201.289001	929353.625
202.873093	824175.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121106
PEPMASS=145.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121106
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121106
SCANS=3538
63.9333	285790.5
66.468597	246824.296875
81.034203	10556360.0
83.049896	28063690.0
101.060402	26268030.0
106.244598	248783.40625
107.021301	261872.203125
127.039803	2123320.0
145.050293	10262980.0
171.6474	258793.0
201.070602	415505.5
201.291	478403.59375
202.871704	379688.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121108
PEPMASS=145.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adipic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121108
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121108
SCANS=3539
61.0294	27175.470703
81.034203	232023.90625
82.841202	77612.90625
83.049797	56165728.0
83.259201	80751.546875
100.780296	44573.851562
101.060402	27516430.0
101.341698	40553.539062
127.039902	7285067.0
145.0504	3689402.0
201.288101	38098.519531
202.873795	31363.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121111
PEPMASS=145.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adipic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121111
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121111
SCANS=3540
66.429802	198909.296875
81.034203	966480.875
82.841301	455658.1875
83.049797	290638784.0
83.058899	7187138.0
83.259598	523029.8125
100.780197	211405.296875
101.060402	145988400.0
101.342003	227870.09375
113.110397	213454.5
127.039902	45162220.0
145.050507	6651696.0
158.236893	221868.0
201.072006	229017.5
201.286697	535923.6875
202.873993	439518.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121113
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adipic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121113
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121113
SCANS=3541
52.913399	326263.59375
64.001999	338194.0
65.719704	318246.6875
79.454697	326843.09375
81.034401	727730.125
83.049797	182405600.0
101.060402	91401032.0
103.107201	372906.1875
127.039902	37104648.0
140.9944	368215.59375
145.050507	5502794.0
185.264603	408383.5
201.072403	577777.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121115
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adipic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121115
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121115
SCANS=3542
83.050102	34352488.0
101.060699	17693910.0
127.0401	6330140.0
137.906906	330450.09375
140.730606	327772.8125
144.058807	300392.1875
145.050201	1068121.0
201.292496	912932.6875
202.869797	915548.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121117
PEPMASS=145.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adipic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121117
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121117
SCANS=3543
81.4767	48142.980469
83.049797	9329282.0
95.827904	40452.679688
101.060402	4856045.0
127.039902	2074108.0
145.050598	272707.40625
163.005402	52912.410156
201.071793	75436.539062
201.289902	114377.5
202.872101	106779.398438
207.708206	47051.941406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121119
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyl-4-hydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(ccc1O)C(=O)O
INCHI=InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=LTFHNKUKQYVHDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121119
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121119
SCANS=3544
68.754997	76000.859375
80.894402	68460.539062
86.553802	78555.109375
107.050003	58090320.0
107.059097	4946082.0
107.063004	2071148.0
151.039795	198359.40625
167.647095	81986.453125
178.964096	82436.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121121
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyl-4-hydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(ccc1O)C(=O)O
INCHI=InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=LTFHNKUKQYVHDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121121
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121121
SCANS=3545
59.645599	106618.101562
68.291298	104763.203125
107.050102	22893440.0
107.059196	1913594.0
107.063004	787139.625
110.308899	124966.101562
115.845299	116151.203125
160.540405	114294.0
173.517395	255784.40625
173.856506	105094.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121123
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyl-4-hydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(ccc1O)C(=O)O
INCHI=InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=LTFHNKUKQYVHDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121123
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121123
SCANS=3546
69.640198	43519.570312
82.451698	39922.75
103.069397	43125.878906
107.050102	6209916.0
107.059196	523912.5
107.063103	218133.796875
110.531601	36955.828125
140.268005	47959.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121125
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyl-4-hydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(ccc1O)C(=O)O
INCHI=InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=LTFHNKUKQYVHDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121125
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121125
SCANS=3547
52.397099	45746.441406
79.055298	118629.796875
79.059898	73974.726562
84.019402	51372.789062
92.026497	211558.59375
106.042198	2706063.0
106.051201	239233.0
107.050102	62563560.0
107.059097	5581426.0
107.063004	2172017.0
113.171402	55704.460938
151.039902	10505110.0
151.055206	566772.1875
151.061005	384946.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121127
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyl-4-hydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(ccc1O)C(=O)O
INCHI=InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=LTFHNKUKQYVHDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121127
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121127
SCANS=3548
51.7197	112518.296875
53.6306	104633.0
56.368401	120967.296875
79.055099	223936.09375
92.026497	362850.09375
93.430099	100331.796875
101.710899	105217.296875
102.485298	122365.0
106.042198	3251819.0
107.050003	82065448.0
107.059097	6928922.0
107.063004	3041498.0
116.976501	115257.203125
142.696304	115716.601562
151.039795	13756560.0
151.055099	763668.125
202.101303	259.589996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121130
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyl-4-hydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(ccc1O)C(=O)O
INCHI=InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=LTFHNKUKQYVHDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121130
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121130
SCANS=3549
79.055397	93080.773438
81.891197	98562.359375
92.026497	312856.1875
106.042198	2691832.0
107.050102	61458560.0
107.059196	5450961.0
107.063004	2159464.0
115.957001	110049.898438
134.729904	90341.21875
151.039902	9925313.0
151.055206	576649.1875
173.517593	213874.703125
204.278503	130891.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121132
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyl-4-hydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(ccc1O)C(=O)O
INCHI=InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=LTFHNKUKQYVHDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121132
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121132
SCANS=3550
54.884102	116031.398438
65.7892	113051.796875
73.970703	102839.101562
84.8554	111535.796875
92.026497	314622.3125
102.218399	97178.359375
106.042198	1864709.0
107.050102	46297848.0
107.059097	3901696.0
107.063004	1767966.0
151.039902	7462864.0
151.055206	402218.1875
202.101501	222.380005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121135
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyl-4-hydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(ccc1O)C(=O)O
INCHI=InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=LTFHNKUKQYVHDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121135
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121135
SCANS=3551
59.830399	68468.976562
92.027	113759.0
106.042198	1164831.0
106.050903	102747.5
107.050102	25457250.0
107.059196	2173361.0
107.063004	920723.875
116.0317	76723.671875
122.845497	75714.59375
151.039902	3973172.0
151.055099	225189.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121137
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyl-4-hydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(ccc1O)C(=O)O
INCHI=InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=LTFHNKUKQYVHDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121137
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121137
SCANS=3552
62.771999	570110.875
66.612602	591002.625
72.467796	632051.875
79.055702	687086.8125
92.026604	3782124.0
106.042397	32557230.0
106.745598	2328053.0
107.050102	747908416.0
107.356201	2085276.0
151.039993	85207568.0
151.552597	609537.8125
201.289505	2042248.0
202.873199	2269849.0
204.857193	768791.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121139
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyl-4-hydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(ccc1O)C(=O)O
INCHI=InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=LTFHNKUKQYVHDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121139
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121139
SCANS=3553
58.430401	612762.375
79.055397	951590.375
92.026703	4794528.0
99.149399	683328.0
105.034203	814223.0
106.042503	35461180.0
107.050201	842354816.0
107.357002	704001.125
151.0401	89980240.0
201.289093	678841.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121141
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyl-4-hydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(ccc1O)C(=O)O
INCHI=InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=LTFHNKUKQYVHDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121141
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121141
SCANS=3554
52.357899	674373.625
77.615501	746981.875
79.055603	1100611.0
84.666801	923140.875
92.026703	2925333.0
93.033798	844218.0
106.042503	33564580.0
106.745697	1724915.0
107.050201	857950080.0
107.355598	1372085.0
151.0401	86261408.0
201.071304	1688714.0
201.291397	1892748.0
202.871994	1497538.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121143
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyl-4-hydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(ccc1O)C(=O)O
INCHI=InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=LTFHNKUKQYVHDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121143
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121143
SCANS=3555
52.739101	730618.3125
79.055199	969227.8125
84.838097	632922.1875
92.026604	3569878.0
105.034401	685220.8125
106.042503	29033110.0
106.7453	1383280.0
107.050201	734674880.0
107.3564	1444547.0
151.0401	74334784.0
153.738693	663020.0
158.847504	700447.3125
192.939896	841169.1875
194.678299	650484.3125
201.2883	1890764.0
202.872498	1501009.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121145
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyl-4-hydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(ccc1O)C(=O)O
INCHI=InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=LTFHNKUKQYVHDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121145
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121145
SCANS=3556
55.0186	578239.625
68.540199	564731.0
79.055496	858834.625
81.2369	489029.6875
92.026703	2585338.0
106.042397	23777650.0
106.745399	1167195.0
107.050102	562665920.0
107.3563	1093066.0
130.574203	567600.8125
151.039993	61402952.0
201.071701	645636.0
201.2892	1199602.0
202.873001	1644769.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121148
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyl-4-hydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(ccc1O)C(=O)O
INCHI=InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=LTFHNKUKQYVHDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121148
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121148
SCANS=3557
51.462898	467094.0
106.745697	1147094.0
107.050003	563911872.0
107.355499	857377.1875
129.282898	446519.3125
151.040207	995562.625
181.417404	492095.09375
201.290207	791004.6875
202.872894	1108724.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121151
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyl-4-hydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(ccc1O)C(=O)O
INCHI=InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=LTFHNKUKQYVHDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121151
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121151
SCANS=3558
53.2206	689972.625
54.841702	594891.375
54.930698	610519.375
63.750599	571062.6875
65.319199	603699.1875
95.592201	708099.625
107.049896	572739520.0
107.355698	779376.3125
146.555405	620047.3125
201.291595	1102128.0
202.872299	1207440.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121153
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyl-4-hydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(ccc1O)C(=O)O
INCHI=InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=LTFHNKUKQYVHDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121153
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121153
SCANS=3559
53.205101	849555.125
58.898701	732462.6875
69.979599	839553.875
92.9814	676883.8125
106.745003	868543.6875
107.050003	542620480.0
201.288406	1476988.0
202.873703	1566333.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121155
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyl-4-hydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(ccc1O)C(=O)O
INCHI=InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=LTFHNKUKQYVHDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121155
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121155
SCANS=3560
52.726002	598888.625
64.069298	577909.875
66.337097	539919.625
95.251503	539980.3125
106.744797	603247.5
107.050201	339426208.0
201.287399	1641977.0
202.874298	1723277.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121157
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyl-4-hydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(ccc1O)C(=O)O
INCHI=InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=LTFHNKUKQYVHDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121157
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121157
SCANS=3561
68.897102	315897.0
72.699203	317849.1875
85.860001	369401.6875
88.386703	301897.6875
96.272499	313280.3125
98.1604	328646.6875
107.049896	171461504.0
109.914398	306916.8125
201.071594	621834.8125
201.287903	601981.6875
202.8741	689070.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121159
PEPMASS=166.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quinolinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121159
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121159
SCANS=3562
73.703499	38633.808594
78.035301	80670.679688
79.314903	34387.210938
92.416199	38608.078125
107.298302	37434.320312
119.310402	37214.878906
122.024498	38583760.0
122.035599	2759523.0
122.0401	1286490.0
124.832802	41329.199219
173.520004	53732.558594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121161
PEPMASS=166.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quinolinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121161
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121161
SCANS=3563
78.035301	128406.398438
78.688202	44310.148438
115.630302	40745.078125
122.024498	50857072.0
122.035599	3520534.0
122.0401	1737256.0
161.748795	41169.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121163
PEPMASS=166.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quinolinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121163
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121163
SCANS=3564
64.168999	46060.71875
78.035202	105299.898438
122.024498	72123184.0
122.035599	5248058.0
122.0401	2409539.0
126.113899	55723.238281
164.6521	51771.640625
173.521896	78693.65625
202.1017	280.290009
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121166
PEPMASS=166.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quinolinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121166
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121166
SCANS=3565
70.017799	76927.851562
78.371597	77546.859375
93.938904	96207.132812
102.569702	95104.21875
122.024597	77368656.0
122.035698	5316916.0
122.040199	2547332.0
126.001404	83613.039062
162.242493	80522.929688
184.212494	99514.867188
202.1017	433.429993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121168
PEPMASS=166.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quinolinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121168
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121168
SCANS=3566
63.637001	60289.550781
86.893097	64978.960938
113.188301	59715.460938
114.227997	61565.949219
119.779099	60284.769531
122.024597	41354568.0
122.035599	2979657.0
122.040199	1406177.0
173.497894	267164.8125
193.604904	62983.308594
202.101593	419.309998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121171
PEPMASS=166.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quinolinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121171
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121171
SCANS=3567
64.758202	55266.808594
122.024597	22625900.0
122.035698	1577681.0
122.040199	766900.875
166.014404	1549513.0
173.521103	139442.203125
178.968002	62086.011719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121173
PEPMASS=166.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quinolinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121173
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121173
SCANS=3568
74.585701	60015.179688
78.0354	74297.671875
94.0298	74616.773438
122.024597	27138010.0
122.035698	2074804.0
122.040298	844639.375
126.553299	69373.953125
132.138794	72328.453125
166.014496	1924087.0
182.335907	76285.84375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121175
PEPMASS=166.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quinolinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121175
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121175
SCANS=3569
51.512001	74572.9375
67.488701	86949.46875
79.759102	85566.023438
85.438698	91335.882812
92.5317	95077.40625
94.030296	78710.1875
122.024597	24767340.0
122.035698	1884034.0
122.040298	796613.6875
124.635902	75010.226562
128.293106	76685.398438
146.279404	92917.007812
166.014496	1653721.0
182.213394	84662.4375
187.3936	76620.617188
192.848495	81798.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121178
PEPMASS=166.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quinolinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121178
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121178
SCANS=3570
59.073799	89197.976562
59.446098	79859.351562
59.832298	80539.679688
63.925098	78225.679688
82.884903	78830.65625
99.907097	85894.523438
108.666603	85013.976562
122.024498	22115450.0
122.035599	1607683.0
122.040199	724882.8125
166.014404	1420022.0
173.499695	98914.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121180
PEPMASS=166.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quinolinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121180
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121180
SCANS=3571
122.024597	17704130.0
122.035698	1281953.0
122.040199	613395.375
166.014496	1113156.0
166.031693	157474.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121182
PEPMASS=166.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quinolinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121182
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121182
SCANS=3572
52.9981	9159.200195
78.034698	12735.69043
88.388603	9241.900391
119.119202	9652.69043
121.653999	18689.980469
122.024498	14621090.0
122.396301	20368.740234
138.053406	9576.099609
201.070999	11470.55957
201.291901	11746.849609
202.872299	13616.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121184
PEPMASS=166.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quinolinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121184
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121184
SCANS=3573
78.034698	16093.19043
121.653801	40208.300781
122.024498	14934760.0
122.3974	38918.878906
158.555206	10280.990234
201.289093	30356.380859
202.873505	23654.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121187
PEPMASS=166.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quinolinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121187
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121187
SCANS=3574
53.684399	9169.820312
78.035004	22217.169922
94.771004	9713.879883
94.788902	8805.30957
121.654198	26019.130859
122.024498	15774380.0
122.396797	23290.339844
201.290497	19779.179688
202.872498	16184.150391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121190
PEPMASS=166.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quinolinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121190
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121190
SCANS=3575
62.818298	9993.410156
76.627098	10566.219727
78.034897	16221.629883
105.913498	10306.509766
121.6539	16191.5
122.024696	15004630.0
122.398102	18308.730469
135.696396	10626.969727
201.071396	12621.400391
201.286697	14604.599609
202.8741	12170.870117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121192
PEPMASS=166.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Quinolinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(nc1)C(=O)O)C(=O)O
INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121192
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121192
SCANS=3576
64.657303	10457.280273
78.035004	13790.719727
121.653198	13359.419922
122.024696	15143740.0
123.664299	10792.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121194
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Theophylline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121194
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121194
SCANS=3577
50.7281	4018.379883
50.882702	4055.199951
52.682499	3570.5
53.058201	4152.990234
82.661797	3910.310059
83.9795	4033.810059
84.990799	7291.839844
97.617302	4844.859863
108.467003	4148.109863
116.136101	3598.889893
122.035797	42389.28125
127.0821	3871.179932
134.912598	4540.890137
134.9888	5708.100098
135.044693	4527.100098
140.047302	4883.02002
150.953903	26126.0
158.951508	8190.52002
164.033798	321743.3125
164.205902	3985.0
179.057297	171356.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121196
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Theophylline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121196
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121196
SCANS=3578
55.458401	4113.660156
72.500702	4542.990234
84.990799	4401.399902
93.232597	4177.040039
100.1735	4592.700195
109.633003	4375.790039
119.090401	4525.459961
122.035896	45408.140625
135.045502	7052.149902
140.047104	7832.120117
142.276794	3911.51001
150.953705	24309.339844
158.951294	5314.379883
164.033905	356046.59375
173.517197	9773.820312
179.057404	157862.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121198
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Theophylline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121198
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121198
SCANS=3579
50.913601	3163.360107
53.0592	4392.390137
55.333599	3296.379883
84.990898	7219.490234
105.128899	4234.459961
122.035896	47870.25
134.988495	4717.399902
135.045395	4559.669922
140.046997	7801.339844
142.996994	3587.959961
150.953903	20486.310547
151.291794	3190.469971
158.951996	6681.439941
164.033905	350338.3125
164.058395	12246.519531
179.057404	199156.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121200
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Theophylline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121200
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121200
SCANS=3580
50.691002	3678.560059
75.0569	3373.120117
80.719498	3383.5
83.3937	3266.280029
84.990402	5619.129883
87.749496	3583.75
97.150803	3223.909912
109.483299	3652.310059
122.035896	42172.5
134.987701	5046.350098
135.045593	6167.359863
140.046906	7172.910156
150.954102	28333.960938
158.951706	7193.240234
164.033905	333426.8125
164.058304	12266.209961
179.057404	188002.40625
202.101501	215.490005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121202
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Theophylline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121202
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121202
SCANS=3581
51.8685	3686.73999
53.1134	3757.830078
54.801399	3709.51001
76.665604	3397.530029
84.990997	4478.890137
122.035797	44612.421875
134.987793	4355.240234
135.045593	7744.27002
140.047195	7183.180176
150.953796	20704.220703
152.224701	3653.51001
158.951096	5456.100098
164.033798	344788.59375
164.051193	16993.800781
164.057007	10219.509766
179.057297	199064.203125
202.101593	275.609985
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121204
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Theophylline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121204
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121204
SCANS=3582
54.400799	149424.0
55.0303	330356.90625
65.014503	251037.90625
65.998299	9094133.0
66.002701	1493256.0
67.0299	1895862.0
67.034401	313502.09375
69.009697	177775.59375
79.017403	13519330.0
79.023201	1742695.0
79.026001	510507.09375
87.080002	155113.09375
92.025299	2483838.0
92.032402	261460.296875
94.040802	15594960.0
94.048401	1613470.0
94.051804	514190.6875
99.225098	157466.296875
107.012299	5330085.0
107.021599	516043.59375
109.027901	1716191.0
112.050499	183350.796875
120.020203	1161967.0
121.028	992547.3125
122.035896	42413272.0
122.046898	3204742.0
122.051598	1465342.0
135.007294	12642160.0
135.031097	10748650.0
135.043793	710270.0
135.0495	458013.5
136.038895	1342466.0
140.046494	2219926.0
164.033905	63586392.0
164.051102	3188239.0
164.058105	1925715.0
179.057297	138691696.0
179.076599	6716243.0
179.084793	4430459.0
202.101395	227.369995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121207
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Theophylline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121207
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121207
SCANS=3583
51.410198	459267.6875
51.576099	516248.09375
51.813301	451518.09375
55.030602	619922.3125
63.7202	497432.90625
65.998299	12015000.0
66.002701	1766656.0
66.005203	629625.1875
67.029999	2547598.0
79.017403	18417110.0
79.023201	2411174.0
84.197998	467171.0
92.025299	2105122.0
94.040802	22073020.0
94.048302	2279753.0
107.012299	6647974.0
109.027702	2247056.0
120.020302	1071204.0
121.028099	1734321.0
122.035797	61143432.0
122.046799	4388082.0
122.051498	2313930.0
135.007294	19349870.0
135.031097	17416050.0
135.043793	1062742.0
136.039093	2554329.0
136.287201	525167.625
140.046295	3267990.0
145.445999	562796.0
164.033905	94538632.0
164.051102	4601954.0
164.058197	2844563.0
173.499207	967548.625
179.057297	230036000.0
179.076599	11026710.0
179.084702	7339417.0
202.113007	626597.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121209
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Theophylline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121209
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121209
SCANS=3584
60.894501	527375.375
65.998299	13238250.0
66.002701	2125102.0
67.0299	2786019.0
79.017403	18120960.0
79.023201	2243724.0
92.0252	2506135.0
94.040802	20024810.0
94.048401	1996625.0
107.012299	6679411.0
109.027802	2818109.0
110.334	605282.125
120.020401	1594906.0
121.028	1789937.0
122.035797	58113480.0
122.046898	3991375.0
135.007294	16211800.0
135.031097	15471590.0
136.038895	2311383.0
140.0466	3322141.0
164.033905	92596648.0
164.051102	4129577.0
164.058197	3139021.0
173.699295	642589.0
179.057297	211212400.0
179.076508	9760080.0
179.084702	6586631.0
189.274094	509964.0
202.100998	226.149994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121211
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Theophylline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121211
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121211
SCANS=3585
60.376099	517516.40625
65.998299	9540388.0
66.002701	1355606.0
67.0299	1519671.0
72.307098	432071.0
79.017303	12868620.0
79.022903	1539715.0
91.569801	450047.6875
92.025002	2333504.0
94.040802	14322660.0
94.048302	1603146.0
107.012398	5265578.0
109.028099	1672984.0
120.020699	1027967.0
121.028397	1443381.0
122.035797	44329248.0
122.046898	3136607.0
135.007202	13542220.0
135.031097	11180220.0
136.038895	2027483.0
140.046295	2074033.0
162.746506	552611.0
164.033798	67282072.0
164.057999	2181866.0
166.598206	498613.09375
179.057297	158132096.0
179.076508	7771069.0
179.084702	4920703.0
190.016907	533403.125
202.101303	262.329987
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121213
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Theophylline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121213
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121213
SCANS=3586
50.1726	376517.59375
61.1381	381129.09375
65.998299	6335438.0
66.002602	1112559.0
67.030098	915487.5
73.416801	375536.09375
79.017403	8336208.0
79.023003	906782.375
84.363998	423988.8125
92.0252	1480366.0
92.031097	460867.40625
94.040802	10220490.0
94.048401	1068300.0
107.012398	2855716.0
109.027901	1208876.0
120.021004	506834.59375
121.027702	544639.875
122.035896	26737280.0
122.046898	1821499.0
135.007294	8012345.0
135.020203	845759.375
135.031097	7746172.0
136.0401	815234.3125
140.046707	1210757.0
164.033905	44631260.0
164.058197	1691788.0
167.2957	390437.6875
179.057404	98224656.0
179.076599	4704330.0
179.0849	3211724.0
202.101196	270.75
207.332901	363119.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121215
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Theophylline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121215
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121215
SCANS=3587
55.030102	1048926.0
65.998299	25639870.0
67.029999	4559971.0
68.014	641276.5
79.017403	38366480.0
92.025299	4933028.0
92.210701	523397.1875
94.040802	38300232.0
95.025002	802590.3125
107.012398	24100740.0
109.028099	4262655.0
119.819504	553643.875
120.020103	3017647.0
121.028099	3010757.0
122.035896	95096088.0
135.007401	29339310.0
135.031204	19810620.0
136.038895	5512662.0
140.046402	4806687.0
164.033997	144953600.0
173.488205	656803.875
179.057297	325344992.0
179.719894	947128.375
201.071701	619753.0
201.289093	1325531.0
202.873199	1476212.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121217
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Theophylline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121217
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121217
SCANS=3588
55.029999	774038.1875
65.998398	26546740.0
67.029999	5344495.0
68.014	553866.625
70.850601	639898.375
70.854897	519747.59375
73.763901	518554.8125
79.017403	36339100.0
88.836899	574566.875
92.0252	4885590.0
94.040802	39387600.0
107.005302	1064328.0
107.012398	21043640.0
109.028297	3869288.0
120.020103	2239026.0
121.027901	2823454.0
122.035896	98465232.0
135.007401	29132060.0
135.031296	22922110.0
136.039001	5415028.0
140.046494	5482162.0
164.033997	145849104.0
173.503296	999311.3125
179.057297	344699488.0
201.289993	646535.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121219
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Theophylline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121219
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121219
SCANS=3589
55.030102	754779.625
65.014397	747956.875
65.998299	22744030.0
66.483101	505105.59375
67.029999	5622133.0
68.014099	553091.8125
79.017403	34942220.0
87.370003	540315.8125
92.0252	5178628.0
94.040802	38548980.0
107.012398	23610980.0
107.166298	528370.875
107.241798	527235.6875
109.028099	4295279.0
120.020599	2498003.0
121.028099	2670086.0
122.035896	95713528.0
135.007401	26241820.0
135.031204	21539050.0
136.039093	6135774.0
140.036697	495442.3125
140.046402	5759956.0
154.244293	673321.8125
164.033997	145656400.0
173.505005	570867.625
178.397293	527901.375
179.057404	324562304.0
201.289307	1061060.0
202.873001	1064992.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121221
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Theophylline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121221
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121221
SCANS=3590
55.030201	865304.3125
65.998497	21579970.0
67.030098	4563023.0
68.014198	775023.0
79.017502	34027140.0
88.896599	677954.1875
92.025299	4079145.0
94.040901	39267440.0
107.012497	19046950.0
109.028397	3622179.0
120.020599	2484687.0
121.028297	2870746.0
122.036003	98598832.0
135.007507	25747950.0
135.031296	19634580.0
136.0392	5902428.0
140.046494	5508015.0
145.4272	622348.6875
164.033997	147980608.0
178.399704	607486.8125
179.057297	332922592.0
179.719803	873930.5
201.288193	1811212.0
202.873001	1478118.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121223
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Theophylline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121223
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121223
SCANS=3591
58.546101	468039.3125
65.998398	20280910.0
67.029999	4483643.0
79.017403	31468030.0
92.0252	4949487.0
94.040802	35241128.0
107.012398	19897160.0
109.028198	4075727.0
120.020203	1804392.0
121.028099	2919006.0
122.035896	88318064.0
135.007401	24871390.0
135.031204	17790250.0
136.039001	4150541.0
140.0466	4274200.0
164.033997	131745904.0
171.534195	587721.125
173.501999	676598.0
179.057404	292105408.0
201.289505	981348.5
202.874893	1428546.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121225
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Theophylline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121225
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121225
SCANS=3592
54.281101	524375.6875
63.3792	548390.375
67.909203	513546.8125
76.765404	607226.8125
122.035896	5244726.0
140.046707	1606653.0
164.033905	44516800.0
179.057297	9049876.0
201.289597	1248637.0
202.873093	1128815.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121228
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Theophylline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121228
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121228
SCANS=3593
51.702	554107.0
66.1744	555398.5
122.036003	6979460.0
123.208099	728622.375
140.0466	1918502.0
142.138504	635462.125
164.034103	63232552.0
179.057404	12051870.0
182.257996	669019.625
201.070999	906073.8125
201.288498	1886602.0
202.873306	1970767.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121230
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Theophylline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121230
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121230
SCANS=3594
56.611599	651158.0
67.601898	699535.8125
76.887497	630345.8125
92.952904	604607.375
115.3993	654373.8125
122.028198	740296.8125
122.035896	7651773.0
140.046295	1789370.0
158.921402	561715.375
164.033905	62236860.0
166.905594	552830.875
179.057205	15435410.0
201.070099	654607.8125
201.290207	1324896.0
202.871902	1511744.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121232
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Theophylline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121232
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121232
SCANS=3595
53.907501	499233.6875
54.7561	570565.3125
66.911301	446384.6875
76.221802	523993.59375
94.103302	483937.5
94.767197	463657.5
103.805099	549019.875
122.036102	6743674.0
140.046295	2104904.0
164.034103	62763848.0
179.057404	15043740.0
201.070297	845566.125
201.287796	721484.125
202.873795	556378.6875
207.710907	532915.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121234
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Theophylline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)n(c1=O)C)nc[nH]2
INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121234
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121234
SCANS=3596
55.713001	544218.3125
65.845398	609184.375
66.733597	614141.3125
115.841904	629410.8125
122.036102	7549624.0
135.160202	631180.8125
140.046494	2201721.0
164.034103	61096220.0
179.057404	12758260.0
182.769608	800326.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121236
PEPMASS=184.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoserine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121236
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121236
SCANS=3597
50.392399	52999.648438
63.7215	53184.648438
66.8209	51009.0
76.556099	49234.398438
78.958801	916101.125
78.964401	110556.796875
79.690002	48597.851562
96.969299	11945050.0
96.977097	1174057.0
96.980698	438704.59375
109.783203	54560.058594
163.220306	47656.269531
165.990997	483796.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121238
PEPMASS=184.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoserine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121238
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121238
SCANS=3598
78.958801	519877.5
78.9646	75839.8125
93.969101	15262.290039
96.969299	6856432.0
96.977203	681500.375
96.980698	258055.703125
122.642197	15604.44043
165.990906	286762.8125
168.315704	18438.490234
202.101593	402.519989
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121240
PEPMASS=184.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoserine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121240
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121240
SCANS=3599
62.964401	20331.609375
78.953102	509137.8125
78.958801	14492070.0
78.9646	1969695.0
78.9673	534815.5
96.961601	424462.5
96.969299	13441210.0
96.977203	1389133.0
96.980698	490628.40625
165.990997	40283.039062
184.001602	315366.40625
184.020996	14500.19043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121243
PEPMASS=184.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoserine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121243
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121243
SCANS=3600
51.3078	7889.549805
53.892601	7984.5
62.9646	15587.290039
70.195297	7277.740234
78.953102	405405.6875
78.958801	12035150.0
78.9646	1613153.0
78.9673	465107.09375
96.961601	366841.40625
96.969299	11957240.0
96.977203	1216697.0
96.980698	461234.40625
165.990799	32607.560547
184.001602	294121.59375
184.021393	12205.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121245
PEPMASS=184.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoserine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121245
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121245
SCANS=3601
50.942101	42095.578125
59.492901	38512.441406
75.519203	43355.589844
78.953102	540568.0
78.958801	14875480.0
78.9646	2026662.0
78.9674	573048.625
94.351997	44149.128906
96.969398	13817590.0
96.977203	1448800.0
96.980797	498011.3125
146.325699	46175.199219
158.0569	45034.460938
173.494995	65873.859375
184.001602	343142.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121247
PEPMASS=184.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoserine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121247
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121247
SCANS=3602
52.852001	17175.980469
56.9744	20741.380859
78.953102	277103.90625
78.958801	7651902.0
78.9646	1012101.0
78.9673	289136.5
91.427002	18934.410156
96.961601	228750.703125
96.969299	7307114.0
96.977203	730185.8125
96.980698	281886.09375
134.7883	22515.539062
165.629395	26415.060547
173.519806	47711.328125
184.001495	197395.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121249
PEPMASS=184.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoserine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121249
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121249
SCANS=3603
50.125702	9448.509766
62.639599	9923.509766
63.257301	10371.049805
78.953102	199192.09375
78.958801	5693125.0
78.9646	786645.5
78.9674	210852.90625
88.167397	11063.929688
96.961601	175629.90625
96.969299	5619499.0
96.977203	583799.0
96.980698	214134.0
109.989601	13691.549805
113.344398	10941.55957
125.515602	12283.769531
155.406998	9852.589844
165.991806	21155.640625
173.495193	17963.130859
184.001602	137633.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121252
PEPMASS=184.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoserine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121252
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121252
SCANS=3604
54.428299	10342.030273
72.605003	9067.580078
78.765999	24490.599609
78.958801	9787538.0
79.152496	29977.199219
96.706497	27415.960938
96.969299	9296969.0
97.233101	22234.550781
108.7369	9864.0
130.087997	10587.900391
165.991394	14127.160156
184.001495	114025.601562
199.040497	9754.269531
201.071396	13758.650391
201.289902	27644.189453
202.872498	24868.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121254
PEPMASS=184.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoserine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121254
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121254
SCANS=3605
55.428101	9350.94043
78.765404	19779.369141
78.958603	9318280.0
78.966797	232251.90625
79.152496	24452.880859
96.7062	18584.279297
96.969101	8804464.0
97.2332	20916.189453
184.001495	124554.703125
196.708298	8635.330078
201.071793	13602.320312
201.288895	19365.630859
202.873398	24199.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121257
PEPMASS=184.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoserine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121257
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121257
SCANS=3606
62.964001	8575.870117
78.7659	9684.0
78.958702	9407209.0
79.1521	10594.320312
96.707298	11964.429688
96.969101	9017646.0
99.405403	9299.349609
118.129097	9868.139648
143.814194	8693.009766
165.991302	20396.330078
184.001404	146108.59375
201.070999	13845.44043
202.870804	14796.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121259
PEPMASS=184.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoserine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121259
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121259
SCANS=3607
51.553501	7285.649902
60.875301	11157.400391
62.9641	11446.55957
78.765999	17961.869141
78.958702	8818404.0
79.152298	16805.519531
96.706703	18858.109375
96.9692	8626453.0
97.233002	18118.279297
110.288696	9539.299805
117.944603	8579.419922
129.171494	8582.519531
165.990601	16822.119141
184.001602	106416.296875
201.289703	21106.689453
202.872101	17216.400391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121261
PEPMASS=184.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoserine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121261
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121261
SCANS=3608
67.862297	7497.509766
78.765701	13995.389648
78.9589	8333264.0
79.153	13905.860352
94.123001	7605.299805
96.4636	8626.669922
96.705704	11864.719727
96.969299	7976579.0
97.233498	16494.089844
97.733498	9604.700195
118.0578	7978.470215
165.990997	14325.259766
177.912003	9782.150391
184.001404	108277.796875
201.073196	9043.360352
201.287994	14869.030273
202.875702	12924.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121263
PEPMASS=184.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoserine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)OP(=O)(O)O
INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)
INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121263
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121263
SCANS=3609
52.125301	10845.05957
78.958702	603522.125
96.969101	10064750.0
97.233398	12487.769531
124.681396	10804.389648
165.990997	374377.40625
201.2901	15531.599609
202.872696	14882.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121265
PEPMASS=289.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribavirin - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121265
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121265
SCANS=3610
90.316002	9155.959961
109.235397	8623.139648
111.030998	13477170.0
111.040604	1086322.0
111.0448	466673.8125
112.0354	13529.509766
125.886703	8628.44043
173.521698	15395.5
202.101898	310.019989
243.073395	6187241.0
243.103302	206943.296875
243.116806	185881.796875
244.076996	11945.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121267
PEPMASS=289.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribavirin - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121267
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121267
SCANS=3611
111.030998	12298720.0
111.040604	967979.0
111.0448	439277.90625
112.035301	16754.869141
113.287399	8865.799805
243.073395	5778907.0
243.103302	184548.296875
243.116806	167655.703125
244.075699	13135.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121269
PEPMASS=289.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribavirin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121269
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121269
SCANS=3612
62.017101	23127.789062
64.171997	24344.820312
68.025101	3956058.0
68.0298	647111.1875
68.032097	148856.09375
82.073799	22915.580078
111.030899	34927100.0
111.040497	3042834.0
111.0448	1252235.0
160.137802	28117.199219
243.073593	240896.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121272
PEPMASS=289.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribavirin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121272
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121272
SCANS=3613
68.0252	5989300.0
68.0299	989560.375
104.647202	67211.867188
111.030998	61182200.0
111.040604	5302393.0
111.044899	2186823.0
118.860901	68422.328125
243.073196	539303.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121275
PEPMASS=289.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribavirin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121275
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121275
SCANS=3614
68.0252	4742254.0
68.0298	745159.5
81.588097	116939.101562
106.583298	98782.046875
111.030998	50902520.0
111.040604	4323508.0
111.044899	1747201.0
140.8517	94793.09375
173.520294	184895.40625
226.080902	107405.398438
243.073898	368910.09375
259.816315	120325.5
276.972504	124721.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121277
PEPMASS=289.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribavirin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121277
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121277
SCANS=3615
55.807201	66598.976562
64.771698	70740.429688
68.0252	2526537.0
68.0299	421352.0
69.223503	68961.101562
73.762398	72004.40625
87.463501	64986.78125
111.031097	25208160.0
111.040604	2128450.0
111.044899	932240.6875
115.869202	72062.023438
128.190201	79481.359375
158.666702	67496.890625
173.521194	151628.296875
188.458496	77612.273438
199.393402	64239.75
202.101501	239.929993
243.073807	231139.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121279
PEPMASS=289.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribavirin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121279
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121279
SCANS=3616
60.232101	42083.699219
68.0252	929396.1875
68.0298	155013.59375
78.774696	43212.628906
79.276398	38903.359375
111.030998	9638018.0
111.040604	809489.8125
111.044899	326286.90625
116.188301	40402.390625
183.113007	43504.351562
209.5914	39514.660156
232.152405	38482.550781
243.074493	76655.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121282
PEPMASS=243.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribavirin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121282
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121282
SCANS=3617
51.001801	8613.360352
52.9622	7334.129883
55.445301	7117.72998
58.651299	8431.44043
59.013699	12206.5
68.025101	2107219.0
68.031799	54866.410156
68.995399	88285.773438
76.863503	7445.370117
92.542603	8559.879883
95.910797	8457.759766
111.030998	8479044.0
112.034599	19112.359375
112.985298	121766.796875
165.357895	8937.80957
182.988007	36137.300781
201.071106	13378.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121284
PEPMASS=243.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribavirin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121284
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121284
SCANS=3618
56.705799	8128.0
61.664001	9146.879883
68.025101	2147265.0
68.995399	96682.28125
75.951103	9608.299805
77.440201	8533.80957
78.399696	8159.779785
111.030998	8374994.0
112.034698	15896.490234
112.985298	121761.796875
132.990799	10269.200195
149.883606	8370.320312
157.101593	8331.169922
177.6651	7399.470215
182.988602	35103.300781
187.840393	9233.910156
201.070694	10343.019531
201.289093	11348.490234
202.872406	12866.69043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121285
PEPMASS=243.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribavirin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121285
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121285
SCANS=3619
59.0135	8686.759766
68.025101	1960856.0
68.995399	111482.296875
75.746498	7388.72998
107.736603	10011.129883
110.709	18326.710938
111.030998	7721123.0
111.354202	15566.969727
112.034401	19359.900391
112.985199	143011.296875
126.867203	8011.779785
182.988297	44331.25
201.289795	22963.859375
202.872498	24344.5
223.743698	8019.680176
239.342102	8077.430176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121288
PEPMASS=243.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribavirin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121288
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121288
SCANS=3620
55.433701	7236.799805
63.761101	7994.359863
67.239998	7965.830078
68.025101	2045042.0
68.995399	118419.796875
95.441399	7393.819824
111.030998	7909472.0
112.035103	12745.230469
112.985199	143828.703125
146.819901	10152.429688
147.045395	9246.679688
152.863007	9883.269531
177.093903	8939.219727
182.988205	40473.070312
201.070496	11505.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121290
PEPMASS=243.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ribavirin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
INCHI=InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
INCHIAUX=IWUCXVSUMQZMFG-AFCXAGJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121290
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121290
SCANS=3621
52.392899	8601.759766
52.593102	7462.189941
59.013599	9940.259766
68.025101	1801536.0
68.995399	94437.929688
79.084396	7919.930176
83.707497	9491.230469
95.060303	8296.450195
110.709999	15380.320312
111.030998	7184212.0
111.353401	12043.799805
112.0345	23058.310547
112.985199	139042.90625
130.615997	7747.149902
131.401001	9518.459961
147.217102	7699.339844
153.017395	8196.459961
155.186096	9542.30957
178.735397	7895.870117
182.988495	51123.511719
201.291397	23731.689453
202.871597	16753.960938
248.853806	9042.139648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121293
PEPMASS=312.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121293
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121293
SCANS=3622
118.967697	42193.078125
134.046997	56922720.0
134.059692	3311599.0
134.064804	2019369.0
135.0504	149735.796875
160.109695	38839.300781
162.617706	40747.589844
173.517899	162302.203125
266.089508	29624760.0
266.139313	791704.875
267.091003	126497.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121296
PEPMASS=312.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121296
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121296
SCANS=3623
134.047104	67458792.0
134.059906	3917487.0
134.064896	2385288.0
161.510498	126450.398438
172.308807	125082.796875
173.521393	110196.5
202.101501	459.920013
266.0896	40727432.0
266.139404	1106581.0
267.093414	154198.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121298
PEPMASS=312.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121298
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121298
SCANS=3624
134.047104	75380464.0
134.059799	4475704.0
134.064896	2567412.0
173.519302	357308.40625
202.101807	481.429993
223.201508	157144.296875
234.104599	150473.90625
237.535294	167454.5
266.089508	45145792.0
266.123505	1446754.0
266.139313	1220111.0
267.093201	236461.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121300
PEPMASS=312.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121300
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121300
SCANS=3625
81.889	144420.203125
123.969597	141987.40625
134.047104	39858140.0
134.059799	2342289.0
134.064896	1446148.0
145.938202	161426.59375
148.134003	173255.296875
202.102097	534.650024
266.089508	23893100.0
266.123413	833216.125
266.138611	611812.1875
267.09201	162969.5
292.212799	189126.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121302
PEPMASS=312.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121302
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121302
SCANS=3626
134.047104	4880064.0
134.059692	281385.0
142.855392	71410.9375
173.498596	291094.3125
202.102005	552.909973
266.089508	2981725.0
266.140015	107261.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121305
PEPMASS=312.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121305
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121305
SCANS=3627
92.025299	525894.375
92.031197	139180.90625
104.893799	106115.601562
107.036102	2262846.0
107.364304	127016.101562
134.047104	86481456.0
134.059799	5475024.0
134.064896	2909595.0
135.051102	254220.09375
173.494598	192986.296875
266.0896	1972383.0
268.030304	146341.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121307
PEPMASS=312.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121307
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121307
SCANS=3628
92.025101	506958.09375
97.5187	149028.0
107.036102	2507054.0
125.773102	156125.59375
134.047104	105931904.0
134.059799	6666004.0
134.064896	3480517.0
173.495193	211255.0
174.313004	146494.296875
199.947205	143151.203125
266.0896	2566773.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121310
PEPMASS=312.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121310
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121310
SCANS=3629
60.176998	168455.296875
92.025597	327500.90625
97.414398	155719.5
104.948997	173279.703125
107.036102	2450696.0
115.316902	148499.796875
134.046997	86740384.0
134.059799	5245615.0
134.064896	3135156.0
206.005905	155304.59375
215.519302	151939.796875
266.089691	1926420.0
268.18689	170737.703125
291.910004	167321.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121312
PEPMASS=312.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121312
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121312
SCANS=3630
67.430099	122354.296875
75.447701	151171.90625
84.4058	139417.09375
86.221199	144922.296875
92.025398	373708.3125
107.036201	1498856.0
113.613098	159388.90625
134.047104	68341184.0
134.059799	4443096.0
134.064896	2351430.0
173.522003	306738.0
202.100906	248.630005
266.089508	1552709.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121314
PEPMASS=312.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121314
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121314
SCANS=3631
91.409302	117048.796875
92.025803	126503.296875
107.036102	1059861.0
134.047104	41229920.0
134.059799	2506053.0
134.064896	1458116.0
154.927994	133681.90625
173.520203	161657.09375
202.101303	238.649994
247.399994	110640.101562
266.089813	905016.875
288.31189	132293.203125
288.347809	120888.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121316
PEPMASS=266.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121316
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121316
SCANS=3632
65.014603	32123.740234
68.025398	10386.110352
80.025299	20911.679688
83.0532	8341.160156
88.872498	7915.779785
92.025299	363665.3125
94.671303	9368.860352
107.0364	1261360.0
110.418404	8432.469727
133.039703	10864.339844
133.620193	19287.949219
134.047195	13782890.0
134.4758	15504.879883
135.0504	81777.210938
145.619293	8469.839844
148.0625	14178.040039
201.071396	14515.339844
201.287796	16414.089844
202.874802	15080.490234
262.224091	8734.959961
266.089508	637400.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121319
PEPMASS=266.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121319
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121319
SCANS=3633
51.364799	7731.189941
56.500702	8141.509766
65.014397	39876.789062
68.025398	19801.109375
69.821999	9384.30957
80.025299	20651.480469
92.025299	412968.90625
94.414703	8493.519531
106.844398	8538.730469
107.036301	1424366.0
108.641602	8786.379883
133.039597	13082.290039
133.620895	25174.060547
134.047195	12921410.0
134.475204	26903.199219
135.050507	97322.070312
148.063004	11360.05957
201.070999	11422.650391
201.2901	17759.480469
202.871902	24549.189453
236.185898	8754.410156
266.089508	588592.3125
267.092987	9770.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121321
PEPMASS=266.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121321
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121321
SCANS=3634
50.668598	9201.320312
59.013699	8952.530273
65.014297	33557.929688
68.025299	23355.390625
80.025299	23228.410156
92.025299	400062.59375
99.593102	7574.709961
107.036301	1325578.0
108.039597	11326.589844
133.039307	13568.379883
134.047104	12620450.0
135.050507	74636.179688
252.539398	10127.900391
266.0896	550108.6875
267.093292	9757.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121324
PEPMASS=266.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121324
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121324
SCANS=3635
59.013599	11222.75
65.014397	24058.990234
68.025497	20368.740234
79.670403	7559.310059
80.025299	24187.970703
87.9673	8369.469727
92.025299	376012.8125
95.514603	9081.120117
96.959702	10156.05957
107.036301	1356888.0
133.039307	15150.290039
134.047195	12815370.0
135.050507	73727.21875
266.0896	487105.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121326
PEPMASS=266.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121326
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121326
SCANS=3636
62.341099	8196.599609
64.006302	9340.139648
64.206703	7783.779785
65.014397	29717.789062
65.079201	9096.900391
68.025398	16445.160156
75.763603	8317.25
78.1353	10442.849609
80.025398	20658.359375
92.025398	406607.90625
107.0364	1403400.0
133.039902	11833.870117
134.047302	12956480.0
135.050705	75145.640625
148.063004	12464.469727
263.826996	7885.180176
266.089508	530337.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121328
PEPMASS=326.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121328
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121328
SCANS=3637
94.183502	156027.0
134.047302	49954752.0
135.051193	494956.1875
142.592804	228302.0
201.292694	383912.1875
266.089813	185572800.0
267.09259	4222457.0
326.188202	680188.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121331
PEPMASS=326.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121331
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121331
SCANS=3638
98.719398	129066.0
106.5839	157176.0
134.047501	54424792.0
134.476807	188246.703125
135.051407	517122.3125
142.215195	181357.0
201.289093	832957.3125
202.872192	787945.6875
264.895905	441685.8125
266.089386	196571296.0
267.092102	4609330.0
267.288391	321498.3125
326.185303	833948.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121333
PEPMASS=326.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121333
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121333
SCANS=3639
97.576698	175926.0
107.377998	170535.796875
134.047302	52180072.0
135.051193	584153.375
195.742599	265384.8125
201.070297	324905.8125
201.289398	406519.8125
202.873199	536732.875
255.601303	269059.40625
264.896393	354388.0
266.089813	188326400.0
267.092499	4668918.0
267.2901	342659.6875
326.189789	561588.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121335
PEPMASS=326.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121335
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121335
SCANS=3640
118.162903	138241.90625
125.188301	173020.90625
129.116104	149918.296875
134.047302	59821800.0
135.050293	777729.375
201.289703	422452.40625
202.872803	590949.8125
256.507904	185762.703125
264.897614	376614.5
266.089813	204695104.0
267.092407	5007307.0
267.28949	389357.59375
326.189301	478393.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121337
PEPMASS=326.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121337
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121337
SCANS=3641
89.210999	169395.5
104.424698	171022.59375
108.690201	174962.59375
134.047394	60996860.0
135.0513	772049.375
142.907501	227543.796875
143.368805	246908.703125
158.667404	223793.0
163.116394	250672.40625
201.071396	334034.5
201.289505	636819.125
202.874603	908957.5
264.894897	496824.90625
266.089294	221406000.0
267.09201	5300077.0
267.28949	384271.8125
326.188293	801593.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121340
PEPMASS=338.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fosfructose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1
INCHIAUX=RNBGYGVWRKECFJ-VRPWFDPXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121340
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121340
SCANS=3642
96.969299	898331.8125
96.977097	96337.320312
96.980797	35856.679688
112.882698	4737.930176
114.196297	5976.959961
115.040298	5727.759766
115.5681	5651.97998
122.599998	5020.759766
125.024399	12145.209961
138.979904	115492.796875
138.992996	18166.320312
143.034805	64670.019531
150.979996	215276.09375
152.995499	28528.509766
153.879395	5509.759766
156.704697	6276.959961
158.925095	189264.0
168.990601	110023.5
172.085907	6729.600098
176.935699	1202551.0
176.955093	59831.101562
176.962997	37850.910156
180.990601	116415.5
192.990997	17622.539062
194.946503	130765.0
195.006302	74734.5
202.101501	422.459991
204.990707	78936.773438
213.016907	65111.890625
223.001297	800043.6875
223.039307	24309.289062
241.011795	7432542.0
241.041397	262650.09375
241.054794	236976.296875
242.015701	37480.71875
244.842407	6971.330078
248.957108	115397.0
251.856293	13352.589844
266.967712	85148.859375
302.968109	30120.320312
320.978485	549967.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121342
PEPMASS=338.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fosfructose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1
INCHIAUX=RNBGYGVWRKECFJ-VRPWFDPXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121342
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121342
SCANS=3643
95.227303	11613.80957
96.969299	727757.125
96.977097	86209.742188
98.396599	9930.080078
109.011703	10413.290039
138.979706	69259.40625
143.034897	51602.410156
150.980301	124344.101562
152.996704	19925.689453
158.925201	132413.0
168.990707	75400.21875
176.935806	916662.875
180.990799	114017.296875
194.946396	101046.796875
195.005997	62952.160156
202.101395	497.799988
202.111206	45511.449219
204.991699	40141.410156
213.018494	37286.039062
223.001297	576638.3125
234.432907	16593.539062
236.639999	18345.679688
241.011902	6320643.0
241.041702	224418.5
241.054703	191491.796875
242.016006	31493.980469
244.425095	18134.599609
248.957504	104358.0
266.967712	62083.859375
289.428986	19240.439453
302.968994	31745.349609
320.97821	427682.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121344
PEPMASS=338.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fosfructose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1
INCHIAUX=RNBGYGVWRKECFJ-VRPWFDPXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121344
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121344
SCANS=3644
73.029602	29675.869141
77.889702	17600.890625
78.953102	187103.90625
78.958801	5436843.0
78.9646	708541.3125
78.9674	198533.296875
87.044899	60264.441406
96.969398	9178634.0
96.977203	911897.875
96.980698	346340.5
101.0243	37365.46875
138.980103	328643.8125
143.035004	62935.601562
150.979996	250191.796875
150.994598	18625.960938
158.9254	734689.8125
158.941193	37514.730469
162.980698	26577.189453
168.990707	133188.59375
176.935898	513274.5
202.100998	244.179993
223.001404	76023.976562
241.011993	635229.3125
251.750107	19239.460938
338.989105	694395.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121347
PEPMASS=338.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fosfructose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
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INCHIAUX=RNBGYGVWRKECFJ-VRPWFDPXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121347
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121347
SCANS=3645
55.805901	31033.789062
61.3685	24711.650391
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67.2705	21534.480469
73.029701	45593.859375
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87.044998	50248.21875
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96.980797	342987.0
101.024399	34824.378906
138.980194	331526.6875
139.968002	20898.929688
143.035706	52007.859375
150.979996	300615.09375
158.9254	650026.6875
158.941193	29129.5
168.184097	23311.869141
168.990707	133470.09375
176.935806	478256.6875
180.991699	28893.599609
223.002396	85083.15625
241.011902	635257.625
338.989014	650298.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121349
PEPMASS=338.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fosfructose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
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INCHIAUX=RNBGYGVWRKECFJ-VRPWFDPXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121349
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121349
SCANS=3646
62.963902	21319.25
73.029297	24777.160156
78.953102	171421.203125
78.958801	5236277.0
78.9646	719165.6875
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87.045601	37007.230469
96.969398	9352113.0
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143.034607	71250.828125
143.047394	22654.570312
150.979996	256296.40625
158.925293	672343.875
158.940903	44132.640625
162.980392	37899.289062
168.990906	136468.40625
175.488098	26721.589844
176.935898	443729.09375
223.001205	94944.460938
223.518295	24901.539062
241.011902	627190.375
262.706299	24007.830078
338.989105	626595.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121352
PEPMASS=338.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fosfructose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
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INCHIAUX=RNBGYGVWRKECFJ-VRPWFDPXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121352
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121352
SCANS=3647
52.0448	19343.779297
54.8064	23019.439453
73.029404	31642.599609
78.953102	168884.796875
78.958801	4713102.0
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91.005997	18939.460938
96.961601	240653.703125
96.969398	7850246.0
96.977203	802485.8125
96.980698	281593.90625
101.024803	25150.060547
109.131302	19167.199219
115.958504	23094.900391
138.980194	288071.40625
143.035706	48206.679688
150.979996	240044.703125
158.9254	669355.0
158.941299	35833.839844
162.981506	32603.269531
168.990997	92730.578125
173.5186	38543.128906
176.935898	439502.40625
197.880707	22336.550781
204.992096	27340.279297
223.001099	67405.5
241.011993	531783.5
248.958099	22263.910156
288.800293	20738.960938
333.897888	21855.800781
338.989197	507675.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121355
PEPMASS=338.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fosfructose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1
INCHIAUX=RNBGYGVWRKECFJ-VRPWFDPXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121355
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121355
SCANS=3648
54.229698	14135.290039
57.084202	16087.669922
57.7285	17827.640625
61.069302	15825.0
65.316704	16584.580078
65.568703	15599.709961
66.537399	14442.509766
73.029297	18624.259766
78.953102	133533.90625
78.958801	4181503.0
78.9646	538492.625
78.9673	161436.40625
87.045303	35189.339844
96.969299	7049766.0
96.977203	704987.125
96.980698	274496.5
138.980103	266975.1875
143.035599	32327.939453
150.979996	190166.203125
158.925201	547314.8125
158.940903	30920.080078
162.980698	19672.75
168.990601	77183.320312
176.935806	376646.59375
194.946396	22252.390625
204.991592	21382.710938
223.000702	68061.367188
241.011795	505975.90625
241.729599	16590.160156
334.881287	17062.080078
338.989014	506930.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121358
PEPMASS=338.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fosfructose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1
INCHIAUX=RNBGYGVWRKECFJ-VRPWFDPXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121358
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121358
SCANS=3649
60.232201	4041.300049
73.029099	8310.969727
76.123497	4278.02002
78.959	1395636.0
87.045097	12051.339844
96.969398	2615674.0
101.024002	9944.910156
106.510696	3585.080078
115.040398	5341.810059
138.980103	78828.507812
142.379196	5031.240234
143.034805	15233.660156
150.980194	66600.632812
158.925507	159245.09375
162.980698	7625.959961
168.990707	73046.070312
170.004898	7223.830078
176.935898	129737.5
180.990799	10159.099609
183.011993	194696.296875
184.019302	8036.379883
194.945007	7294.680176
197.028198	8007.589844
201.2901	8461.209961
202.872192	8380.089844
204.990799	6351.879883
223.001205	37584.460938
238.870193	7564.359863
239.074097	6070.899902
241.011703	239888.796875
242.016205	8660.150391
248.957703	7017.439941
266.967499	6808.319824
283.500397	4391.149902
320.977692	8317.379883
338.796509	25429.769531
338.988586	296126.6875
339.199799	256079.90625
339.797211	13005.200195
339.991089	11678.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121360
PEPMASS=338.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fosfructose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1
INCHIAUX=RNBGYGVWRKECFJ-VRPWFDPXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121360
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121360
SCANS=3650
52.885399	4213.790039
57.8834	4730.200195
59.013699	6988.990234
67.452103	5175.689941
71.678902	4847.779785
73.029404	8517.80957
75.9039	4796.370117
78.959	1423777.0
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94.096497	4292.959961
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101.024696	6676.990234
102.262703	4867.790039
119.050499	9660.269531
119.990097	4813.970215
138.980194	93186.40625
143.034805	16542.830078
149.500595	4669.700195
150.980194	70459.609375
158.925507	177199.40625
162.980103	7204.669922
168.990799	77922.539062
170.003494	7087.930176
172.619995	6141.0
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180.991196	10326.049805
183.011993	204446.40625
184.019302	11807.759766
194.946198	7979.700195
197.028595	10899.629883
201.289993	16403.25
202.871796	14620.160156
204.990494	9850.219727
223.001007	43675.011719
238.8685	7969.669922
239.872604	6546.529785
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242.015793	6995.009766
248.956802	7623.600098
308.300812	4930.049805
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338.796509	20139.869141
338.988495	338817.1875
339.199707	296378.0
339.796112	11998.05957
339.991211	9691.780273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121362
PEPMASS=338.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fosfructose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1
INCHIAUX=RNBGYGVWRKECFJ-VRPWFDPXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121362
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121362
SCANS=3651
62.3722	4491.049805
73.029297	12851.969727
78.9589	1422831.0
87.044899	14357.94043
87.3871	5034.879883
96.706299	5602.75
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97.233498	6883.970215
105.412201	4292.439941
138.980103	81275.476562
143.035004	14845.549805
148.3004	5124.720215
150.980103	64847.679688
158.925507	155835.703125
162.979904	7269.509766
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173.502808	8382.969727
176.935699	139352.203125
180.9897	6075.220215
182.714706	5563.299805
183.011993	190654.796875
184.019608	10270.349609
194.946106	7104.540039
197.0271	5255.669922
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266.967896	5889.779785
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338.795685	21944.339844
338.988892	321453.09375
339.200012	262317.1875
339.796692	15491.169922
339.991394	14822.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121365
PEPMASS=338.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fosfructose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
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INCHI=InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1
INCHIAUX=RNBGYGVWRKECFJ-VRPWFDPXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121365
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121365
SCANS=3652
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184.0186	11514.05957
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338.988708	300460.8125
339.199799	282572.1875
339.796295	9040.110352
339.991302	7680.209961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121367
PEPMASS=338.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fosfructose - 40.0 eV [M-H]-
PI=PI
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INCHIAUX=RNBGYGVWRKECFJ-VRPWFDPXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121367
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121367
SCANS=3653
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73.029404	11006.360352
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241.011703	214782.5
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253.989899	3920.889893
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320.978485	9667.450195
338.796112	18407.230469
338.9888	293793.8125
339.200104	282436.5
339.795593	11251.360352
339.991211	7704.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121369
PEPMASS=338.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fosfructose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1
INCHIAUX=RNBGYGVWRKECFJ-VRPWFDPXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121369
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121369
SCANS=3654
96.969299	490967.3125
96.976898	16017.740234
99.363403	2868.51001
100.095596	3713.330078
114.5326	3366.76001
125.0243	5690.470215
138.980103	70471.648438
143.034698	49500.371094
150.968201	5250.379883
150.979996	97561.171875
152.995605	9589.679688
158.9133	5772.069824
158.9254	83140.539062
168.976501	5734.720215
168.990707	82122.742188
173.502106	6677.410156
176.935806	605341.375
180.990601	75904.296875
183.012802	11974.719727
192.9897	7260.5
194.946503	96301.632812
195.006607	36280.160156
201.071701	7860.509766
201.287292	22135.679688
202.874695	22526.070312
204.990707	34791.699219
213.017303	27932.150391
223.001297	510417.6875
224.004807	13088.540039
230.947601	4888.569824
239.982101	12656.200195
241.011993	4775187.0
242.015305	74028.046875
242.047501	12959.339844
248.957306	84035.6875
266.968201	64012.050781
302.969604	11288.099609
320.785004	9642.389648
320.978912	345563.3125
321.982788	7088.97998
338.796997	62394.410156
339.200806	956927.1875
339.797211	42547.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121372
PEPMASS=338.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fosfructose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1
INCHIAUX=RNBGYGVWRKECFJ-VRPWFDPXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121372
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121372
SCANS=3655
90.405197	7724.919922
95.965698	8784.849609
96.873199	10250.629883
96.9692	605467.3125
102.387497	9048.019531
103.941498	10036.089844
114.075798	10289.370117
126.208397	11314.080078
138.979904	66546.65625
143.034698	48587.019531
150.687302	11750.570312
150.979996	113322.5
158.9254	103045.5
168.990799	102502.101562
176.935806	759079.375
180.990707	84621.453125
194.946701	115634.5
195.006195	55069.660156
201.071304	19560.609375
204.991104	40425.109375
213.017395	38148.449219
222.977905	25883.570312
223.001404	517306.5
241.0121	6086965.0
242.015305	136951.40625
248.957397	85273.15625
266.967712	86645.820312
302.968903	20546.789062
320.978912	440832.3125
338.797913	47060.070312
339.200897	972934.625
339.796814	30082.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121374
PEPMASS=338.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fosfructose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1
INCHIAUX=RNBGYGVWRKECFJ-VRPWFDPXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121374
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121374
SCANS=3656
91.820503	8041.899902
94.804802	8809.19043
96.9692	515895.0
112.783997	10577.580078
120.728401	9919.969727
132.8349	11799.75
138.6745	13274.580078
138.979996	54296.101562
143.035095	40816.800781
150.980194	82155.492188
155.074203	12640.179688
155.269196	14311.400391
158.9254	76085.117188
168.990906	80225.5625
176.935898	636222.8125
180.990707	71001.34375
194.946793	107230.101562
195.006302	29497.789062
201.289398	31154.789062
202.872696	28170.720703
204.992004	40912.359375
213.016403	27538.330078
222.977997	24763.720703
223.001495	486555.8125
233.427795	15868.509766
241.011993	5129171.0
242.015503	105805.398438
248.957199	79787.09375
266.968506	51837.480469
320.978912	357170.0
338.796112	52879.710938
339.200897	954697.125
339.797211	34183.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121377
PEPMASS=338.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fosfructose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1
INCHIAUX=RNBGYGVWRKECFJ-VRPWFDPXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121377
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121377
SCANS=3657
96.9692	420946.3125
102.343903	9831.700195
110.3974	8582.160156
138.980103	43019.789062
140.268097	12415.980469
143.034698	32592.269531
149.1091	11682.870117
150.980103	67234.078125
158.925293	56580.960938
168.990494	66536.523438
172.817001	13627.5
176.935898	510773.1875
180.990494	51764.171875
194.946701	83836.070312
195.005402	25438.390625
201.071198	17815.740234
201.290802	28287.140625
202.871399	32229.050781
204.991196	36680.839844
213.016602	33392.371094
223.001404	391205.40625
233.806793	14132.709961
241.011993	4067431.0
242.015396	98629.5625
248.957199	70097.476562
266.968109	72611.078125
302.96701	20536.140625
308.574402	15941.769531
320.978912	270894.59375
338.795685	54629.960938
339.200806	840253.5
339.796295	50371.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121404
PEPMASS=338.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Fosfructose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1
INCHIAUX=RNBGYGVWRKECFJ-VRPWFDPXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121404
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121404
SCANS=3658
91.999001	6853.970215
96.969498	370012.90625
97.832703	6031.330078
101.118896	6881.580078
121.441399	7421.27002
137.561401	10856.200195
138.979996	38130.851562
143.035004	29028.699219
150.980499	53845.769531
152.995895	11083.900391
158.925705	42846.769531
168.990906	63178.929688
176.935898	416173.40625
180.990799	41272.75
183.0112	10850.650391
194.946198	65593.578125
195.005493	25141.150391
201.070999	13506.419922
201.289795	17226.339844
202.872604	20660.630859
204.991806	21047.570312
223.001297	309403.8125
224.004898	12277.049805
226.148804	12008.419922
241.011703	3354270.0
242.015106	86769.523438
248.956802	37037.371094
266.968597	36352.121094
307.148712	12475.519531
317.395294	11120.509766
320.785309	12129.320312
320.97821	210638.296875
338.796295	80155.140625
339.200012	815672.625
339.796295	59209.03125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121407
PEPMASS=353.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chlorogenic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121407
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121407
SCANS=3659
105.109497	73552.15625
135.044907	543932.375
135.216202	91765.320312
157.697098	92824.15625
161.024094	448402.6875
173.045807	392329.8125
173.479797	127140.296875
179.034897	2962230.0
179.054001	137714.203125
187.465195	106102.398438
191.056	82670808.0
191.077606	3282680.0
191.0867	2380504.0
192.059494	943043.625
202.101196	455.829987
294.808899	118893.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121409
PEPMASS=353.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chlorogenic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121409
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121409
SCANS=3660
98.104401	40054.308594
127.040001	88610.382812
128.508499	66179.179688
135.044907	308785.1875
161.024399	292041.90625
161.741501	66521.867188
173.045807	208956.59375
173.497894	655844.375
179.034805	2042727.0
181.651199	75463.390625
191.055893	59140520.0
191.077606	2474771.0
191.0867	1730344.0
192.059494	653824.125
202.1017	395.980011
212.203201	87453.898438
361.781097	80912.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121411
PEPMASS=353.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chlorogenic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121411
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121411
SCANS=3661
98.137299	5422.279785
109.029999	5458.109863
111.045799	6747.060059
127.039803	27978.789062
127.0494	7527.169922
129.218903	6632.799805
135.044998	146835.796875
143.035294	12305.55957
143.094696	8185.609863
160.479095	8510.339844
161.0242	132974.796875
171.030807	10638.129883
173.045395	100724.703125
179.034897	852242.875
179.054306	38748.21875
179.062607	32773.808594
180.039398	8557.360352
191.055893	22673330.0
191.077499	960787.3125
191.086594	688292.375
192.059494	189901.40625
192.0914	10485.910156
202.101303	322.209991
309.097107	15088.639648
354.091797	57196.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121414
PEPMASS=353.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chlorogenic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121414
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121414
SCANS=3662
98.104599	4535.580078
127.0401	15097.799805
127.363403	5392.049805
135.044907	93131.898438
161.0242	63441.808594
173.045303	56184.820312
179.034897	518953.59375
179.053802	24920.390625
191.055893	13632300.0
191.077606	541980.125
191.0867	421328.90625
192.059296	111621.898438
194.805298	7391.069824
202.101898	364.980011
240.541199	8487.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121416
PEPMASS=353.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chlorogenic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121416
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121416
SCANS=3663
57.034599	165774.09375
57.605202	92087.226562
59.013599	865674.8125
59.0173	238934.0
67.0187	93944.273438
69.034599	163405.59375
71.013702	296466.59375
73.029701	154109.296875
83.050102	248481.59375
85.029198	5224418.0
85.035599	644841.875
87.0084	1152159.0
93.034302	1759892.0
93.041397	155669.296875
97.029404	177424.5
99.045197	143704.296875
109.029503	516471.6875
111.044998	726439.1875
127.039803	1664331.0
133.029495	468848.3125
134.037094	150579.90625
135.044998	927945.6875
137.024902	147114.5
155.035797	139433.40625
161.0242	1362214.0
167.591797	90721.632812
171.0298	341175.40625
173.045303	740390.3125
179.034897	430842.8125
191.055893	72096808.0
191.077393	3112878.0
191.086594	2132574.0
192.059296	785414.6875
211.489502	106593.0
293.637299	103987.0
353.087708	425033.5
355.944214	93469.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121418
PEPMASS=353.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chlorogenic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121418
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121418
SCANS=3664
57.034698	156946.59375
59.013599	546118.625
59.0173	181745.09375
67.019096	146709.703125
67.5868	88543.867188
69.034599	125785.703125
71.013702	281665.6875
73.029404	93690.570312
74.131699	84120.132812
81.034599	186418.703125
83.050201	213516.5
85.029297	4021819.0
85.035698	474336.3125
87.008499	899526.5
93.034401	1639416.0
93.041603	150107.09375
99.045197	170643.703125
99.730904	98093.46875
101.0252	103516.296875
109.029297	392965.8125
109.9263	91744.273438
111.044998	531237.125
127.040001	1226546.0
133.029495	443508.90625
135.044907	530746.125
137.024506	141708.703125
139.384293	100430.0
155.035706	110346.203125
157.086807	103893.296875
161.024399	987050.125
170.404205	121022.0
171.030304	395401.0
173.0457	640270.6875
179.034805	507608.09375
191.056	53974768.0
191.077499	2283932.0
191.086807	1622209.0
192.059494	448405.6875
202.101593	265.579987
261.84259	98080.90625
353.087311	286829.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121421
PEPMASS=353.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chlorogenic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121421
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121421
SCANS=3665
51.484699	103291.398438
54.971901	100062.703125
57.034599	136297.703125
59.013599	519878.8125
64.895599	84924.40625
67.018997	120052.0
69.034302	170634.09375
71.013702	199508.796875
73.029602	183775.5
74.911903	91656.367188
83.050003	272240.8125
85.029198	4271136.0
85.035797	614438.125
87.008499	961806.625
93.034302	1587508.0
93.041496	149086.296875
99.045197	136537.90625
104.027	92065.40625
107.860703	113789.0
109.029503	358311.1875
111.044899	412726.59375
127.039902	1319680.0
133.029205	323296.3125
135.045197	664175.125
155.0354	123464.398438
161.024307	1235716.0
171.029602	398776.6875
173.045395	613033.8125
173.521103	460727.09375
179.035004	332512.09375
191.055893	62662720.0
191.077499	2690808.0
191.086502	1774891.0
192.059692	482227.8125
221.7323	116203.398438
222.911499	113682.398438
308.16571	102017.796875
353.088806	337552.90625
355.254395	115620.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121423
PEPMASS=353.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chlorogenic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121423
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121423
SCANS=3666
58.1007	79716.15625
59.013599	475963.5
59.0173	148682.09375
59.434399	75275.71875
67.018898	134689.203125
71.013603	216289.296875
73.904602	80417.8125
81.034698	148796.0
83.050201	139738.90625
85.029198	3303886.0
85.035698	376619.90625
87.008598	740188.8125
93.034401	1408267.0
93.041496	128745.398438
99.045097	210886.203125
102.383904	73143.328125
109.029404	355670.5
111.044899	501382.0
127.039902	1038539.0
129.824997	97230.523438
133.029495	278139.0
135.044907	529334.8125
159.281296	82585.632812
161.0242	1020816.0
171.030197	288734.59375
173.045395	524272.5
179.034698	381293.3125
190.219193	87351.898438
191.056	52427880.0
191.077393	2165263.0
191.0867	1591338.0
192.059296	440732.59375
192.255402	84913.421875
353.088409	302074.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121426
PEPMASS=353.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chlorogenic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121426
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121426
SCANS=3667
55.018902	10836.980469
57.034401	45047.589844
59.013599	257427.90625
59.017399	50307.121094
60.993301	19586.720703
63.165798	9351.330078
67.0187	59119.019531
69.034302	46908.921875
71.013603	129157.703125
71.018402	21001.130859
73.029198	59913.648438
81.034302	62537.078125
81.790497	8880.299805
83.050003	87644.773438
83.056099	19858.060547
85.029198	1769697.0
85.035698	217464.90625
85.038803	62089.449219
86.032898	11958.740234
87.008499	368154.3125
87.015198	43913.878906
93.034401	664792.375
93.041702	70782.226562
93.045303	23529.890625
95.805	8503.910156
97.029297	46198.199219
99.009003	20182.980469
99.0448	96839.773438
101.024902	15391.389648
104.447304	7977.910156
107.049896	9031.080078
108.022003	11445.320312
109.029297	173881.90625
109.038399	12476.05957
111.044998	235696.09375
111.054497	17837.990234
113.0243	24639.429688
115.040604	9311.360352
115.4785	10499.790039
127.039902	460124.59375
127.051598	33006.089844
129.020004	18654.339844
129.056	18032.210938
133.029404	144213.703125
133.041794	10644.019531
134.037094	46366.140625
135.045105	251677.5
135.057404	13272.040039
137.024307	49420.761719
143.035294	16148.80957
153.020203	21627.449219
155.034897	43140.960938
161.0242	423882.6875
162.027496	9845.19043
171.029907	112515.703125
173.045395	230566.59375
179.034897	172502.90625
191.055893	21418660.0
191.077393	911981.8125
191.086594	647528.125
192.059494	180524.5
353.088104	102343.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121428
PEPMASS=353.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chlorogenic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121428
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121428
SCANS=3668
57.034599	33269.070312
59.014	301436.90625
67.018997	50903.039062
69.034798	31311.199219
71.014	143319.59375
72.051498	22508.359375
73.029602	50425.730469
81.034798	46739.910156
83.050201	72753.0
85.029602	1620700.0
86.032997	25559.419922
87.008797	362890.5
93.034698	568989.3125
97.029701	32831.480469
99.045097	94786.0
109.0299	126853.601562
111.045303	296689.1875
113.024803	41088.378906
127.040298	468828.40625
133.029694	126292.203125
133.270996	24917.650391
135.045395	254380.40625
161.024597	365037.5
171.029907	139952.09375
173.045502	253680.203125
179.035004	111969.296875
190.330307	60938.980469
191.056107	22816540.0
191.7845	51112.140625
192.059601	697461.0
201.071793	28824.390625
201.289993	88393.648438
202.871994	91273.929688
223.901199	24244.480469
353.087097	185311.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121430
PEPMASS=353.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chlorogenic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121430
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121430
SCANS=3669
54.931801	24451.630859
57.034401	42753.410156
59.013699	344002.0
60.993	30589.800781
67.0186	62787.140625
69.034599	45322.039062
71.013802	155547.703125
73.029198	68047.828125
81.034401	53638.378906
83.050003	93833.96875
85.029297	1944503.0
87.008598	376655.3125
93.034401	666472.625
94.790001	27930.390625
97.029297	61862.941406
99.044899	116586.296875
108.105499	25908.310547
109.029297	167820.296875
111.045097	287522.6875
113.024101	31185.609375
116.927803	42994.539062
127.0401	480523.3125
133.029694	152749.5
135.044998	211913.796875
153.019302	26672.710938
155.034103	48127.859375
161.024399	425489.3125
171.029999	137980.5
173.045395	238193.796875
179.035004	148053.703125
190.333206	47102.609375
191.056	24382480.0
191.784103	33733.609375
192.059494	759371.625
201.292206	55655.878906
202.8703	53903.449219
340.959503	25113.150391
353.088898	204312.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121431
PEPMASS=353.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chlorogenic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121431
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121431
SCANS=3670
57.0345	22954.369141
59.013599	255294.40625
67.018898	65805.523438
69.034401	35010.328125
71.013702	136499.796875
73.029297	61537.558594
81.034401	60764.46875
83.050102	72219.242188
85.029297	1486693.0
87.003502	21267.240234
87.008598	286989.3125
90.736298	21632.589844
93.034401	562914.125
97.028801	36487.921875
97.886299	25892.820312
99.0448	72219.59375
109.029602	130376.203125
111.045097	206918.59375
113.024399	24778.599609
116.928398	56099.96875
127.0401	449389.8125
129.476196	21090.509766
133.029602	107355.296875
135.045105	190680.296875
137.0242	25398.589844
153.019699	24089.640625
155.035599	43091.089844
160.074493	24333.990234
161.024597	357059.09375
171.0298	144236.0
173.045502	214140.296875
179.034805	128483.0
190.3311	49778.960938
191.056	20620720.0
191.785995	59799.570312
192.059601	704480.0
201.2901	81661.40625
202.871796	79508.296875
238.185898	22306.009766
353.088501	142497.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121433
PEPMASS=353.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chlorogenic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121433
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121433
SCANS=3671
59.013599	286155.8125
67.0186	52930.140625
69.034302	26103.039062
71.013603	119601.898438
73.029602	35664.480469
79.757004	23897.859375
81.034599	55191.449219
83.050003	73026.679688
85.029297	1519827.0
87.008499	345684.1875
93.028297	33505.878906
93.034302	539556.6875
97.029602	33113.601562
99.008698	30813.390625
99.045097	68208.28125
109.029503	130225.601562
111.045097	214200.5
116.928101	46083.5
127.040001	462876.8125
133.029297	119959.203125
135.045197	205580.90625
137.024002	27086.259766
155.033798	27792.869141
161.024399	434320.59375
170.021301	29797.099609
171.029907	104356.5
173.045303	241169.90625
173.502396	31437.660156
179.034805	158424.796875
190.330093	29100.150391
191.056	24110970.0
191.7854	28828.009766
192.059494	730240.375
194.932297	22914.669922
201.071899	37110.308594
201.289795	29227.890625
202.873001	39055.230469
212.738602	23579.199219
212.787598	23696.630859
253.352295	25662.570312
272.702606	26975.820312
309.286194	25924.640625
353.088501	198562.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121436
PEPMASS=353.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chlorogenic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121436
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121436
SCANS=3672
57.034302	46328.320312
59.013599	335445.0
67.018898	45744.351562
69.034302	35339.898438
69.271698	22497.160156
71.013603	136408.796875
73.029297	77162.132812
76.1623	26131.210938
81.034302	64879.769531
83.049896	57295.109375
85.029297	1730164.0
87.008598	371459.59375
93.034401	652662.3125
96.371498	25999.460938
97.029297	26808.550781
99.008301	29054.820312
99.045097	80808.90625
109.029503	167637.09375
111.045097	237729.59375
116.9282	60048.769531
127.0401	488388.59375
133.029404	100740.601562
134.038193	24542.910156
135.045197	213565.703125
153.020096	24854.099609
155.034897	27122.400391
161.024597	391088.5
171.0298	157449.90625
173.045395	286548.8125
179.035004	135614.40625
190.332108	33336.46875
191.056	24292010.0
191.783997	31351.400391
192.059601	749696.6875
201.290604	29622.080078
202.870102	33812.050781
255.495499	25682.470703
342.202911	26030.869141
353.089203	182424.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121438
PEPMASS=353.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chlorogenic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121438
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121438
SCANS=3673
95.196297	13739.620117
97.0728	12241.919922
113.118896	15096.769531
118.557098	19257.580078
121.384804	14263.089844
127.040703	17522.679688
135.044998	130115.898438
161.024399	128393.601562
173.0457	88533.8125
179.034897	889026.8125
190.330002	38699.359375
191.056107	23564050.0
191.786697	38409.660156
192.059402	695311.875
201.288696	48998.0
202.874405	47281.28125
204.819107	18737.220703
233.507904	25222.359375
306.105591	24755.039062
312.287811	23595.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121441
PEPMASS=353.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chlorogenic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121441
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121441
SCANS=3674
94.482002	12284.80957
97.858101	13204.580078
99.568497	11004.790039
101.933197	10988.55957
105.259903	17059.230469
135.045197	133148.0
138.619995	19966.759766
161.024307	108613.296875
173.045303	75800.132812
179.034897	849686.5
180.037598	28342.25
190.330399	26437.390625
191.056107	23845210.0
191.786407	40617.308594
192.059402	682171.875
201.071594	24507.679688
201.287292	31803.509766
202.873596	44964.929688
352.728394	26742.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121443
PEPMASS=353.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chlorogenic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121443
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121443
SCANS=3675
104.249397	14442.980469
105.011803	12936.349609
115.945198	15741.049805
135.045105	143977.09375
138.012497	19879.369141
161.024307	108885.101562
173.045303	99197.226562
179.034897	860891.1875
190.330002	50270.789062
191.056107	23399150.0
191.787796	53831.140625
192.042099	36621.960938
192.059402	635631.625
201.071503	35909.269531
201.287994	80124.28125
202.874298	70000.796875
232.617294	26554.640625
273.197113	21323.580078
307.620514	24311.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121444
PEPMASS=353.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chlorogenic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121444
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121444
SCANS=3676
107.612701	16232.759766
107.651497	13738.080078
135.044998	150772.296875
161.024796	119665.898438
173.045395	56884.308594
176.434296	21745.089844
179.034897	908153.375
180.038803	24832.210938
182.919296	20107.720703
190.330002	33427.558594
191.056	22620870.0
191.483093	22556.570312
191.787292	26085.380859
192.059402	684349.8125
201.072693	26754.080078
201.287292	62183.511719
202.873093	40325.75
294.636292	22899.910156
344.661102	26047.810547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121446
PEPMASS=353.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Chlorogenic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O)O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121446
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121446
SCANS=3677
96.901604	13108.450195
97.859299	16563.369141
115.986702	17242.050781
127.040802	20594.490234
135.044998	127339.601562
161.024597	105762.203125
173.045807	69335.71875
179.035004	819868.375
179.714905	19629.599609
180.039505	32496.529297
183.036896	22412.919922
190.330597	29107.820312
191.056107	21678710.0
191.786102	27205.789062
192.041702	33701.878906
192.059402	651562.625
201.071793	38375.011719
201.290604	30255.400391
202.872406	36396.261719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121449
PEPMASS=455.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Flavin mononucleotide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121449
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121449
SCANS=3678
136.707108	7909.629883
138.979904	43003.25
150.980499	6934.379883
170.964294	6909.540039
173.519699	14128.179688
180.990601	645988.3125
181.010696	23849.009766
181.017807	19532.980469
195.006393	27437.759766
198.068298	11152.519531
199.001205	1556770.0
199.023804	67721.78125
199.033203	45339.648438
202.102203	487.380005
210.899399	7445.490234
213.016907	5081532.0
213.042603	162973.0
213.053207	143715.40625
214.020493	30778.740234
241.073303	373600.3125
241.103104	12247.870117
243.088699	55344.308594
255.088501	34223.359375
267.089813	18229.560547
279.089111	60632.179688
297.099915	51433.671875
327.110901	13416.040039
339.110413	40409.78125
357.120911	715385.8125
358.124695	9055.709961
393.015411	111380.601562
394.022491	10076.740234
412.092102	65381.570312
412.156799	11606.200195
437.087708	311813.6875
456.10141	544195.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121451
PEPMASS=455.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Flavin mononucleotide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121451
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121451
SCANS=3679
127.671303	83229.648438
138.980698	100836.203125
144.595398	91606.953125
145.488495	82219.15625
164.6194	86458.6875
180.990601	971112.8125
199.001205	3723091.0
202.101395	474.23999
213.016907	12995470.0
213.042496	447429.1875
213.052902	370988.90625
214.021301	185355.09375
241.072693	531982.8125
243.089096	95586.648438
278.164795	92658.226562
357.081604	153528.09375
357.121094	1676127.0
412.098114	128407.796875
437.087708	1019784.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121453
PEPMASS=455.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Flavin mononucleotide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121453
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121453
SCANS=3680
135.431198	62627.320312
138.980804	116605.101562
165.1203	78853.859375
173.497299	294882.0
180.990601	696921.3125
199.001205	1934115.0
202.1026	633.5
213.016907	7144818.0
241.073502	361614.6875
264.849396	81756.070312
309.866211	95569.328125
339.101105	118664.398438
357.120911	931360.8125
412.097107	97831.15625
437.086212	673306.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121456
PEPMASS=455.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Flavin mononucleotide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121456
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121456
SCANS=3681
122.447403	28607.939453
129.169495	30595.099609
133.869202	30994.990234
135.009003	33955.160156
138.980499	56883.839844
155.778305	32057.900391
180.990601	365238.3125
188.1465	37004.789062
199.001205	1283832.0
202.102005	581.059998
213.016907	4468270.0
213.042496	167718.296875
213.052902	121810.796875
214.0215	43663.5
227.278397	41559.699219
241.073502	209781.09375
253.225693	44038.738281
279.089691	56779.011719
297.101898	51381.230469
327.107208	44425.28125
357.120911	576486.6875
388.721802	41866.398438
412.093109	64698.519531
437.088196	385776.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121458
PEPMASS=455.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Flavin mononucleotide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121458
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121458
SCANS=3682
131.144302	22810.830078
134.826797	18639.050781
180.990707	253824.40625
199.001205	890830.8125
202.102005	691.26001
213.016907	3025627.0
213.042496	110984.203125
213.052704	83758.703125
214.022705	31732.490234
241.072998	125987.5
270.988495	29867.279297
279.0896	27894.919922
357.121094	412867.0
437.037109	23311.429688
437.088196	221468.203125
447.676788	29104.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121460
PEPMASS=455.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Flavin mononucleotide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121460
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121460
SCANS=3683
51.9855	8663.910156
57.049099	8016.459961
59.013699	16817.009766
62.964001	40219.679688
67.146698	8015.799805
78.953102	353376.0
78.958801	9888277.0
78.9646	1354725.0
78.9674	368632.1875
96.961601	438767.5
96.969299	13964710.0
96.977203	1443816.0
96.980698	515070.8125
138.980103	703433.375
138.9935	41254.640625
144.081696	60175.300781
157.076797	24812.210938
169.077194	34731.609375
180.990707	50841.648438
184.087906	144787.59375
185.072495	27843.199219
198.0672	242824.59375
199.001297	1294421.0
199.023697	56180.078125
199.033203	44441.511719
200.0047	17767.080078
212.082993	773083.875
213.016998	1426559.0
214.020996	12989.5
241.073303	615766.8125
242.077499	13845.379883
243.088898	52773.710938
255.088898	889172.3125
256.091492	25288.580078
279.089294	15283.30957
455.098114	416471.0
456.101898	18295.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121462
PEPMASS=455.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Flavin mononucleotide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121462
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121462
SCANS=3684
52.799801	76846.828125
56.9674	77879.3125
65.405899	85582.023438
78.953102	707933.375
78.958801	20521980.0
78.9646	2681465.0
78.9673	743212.5
95.574898	74867.40625
96.969398	29131700.0
96.977203	2879185.0
96.980698	1023205.0
101.253502	85612.296875
138.979996	1541568.0
144.082108	114570.5
153.289398	84001.007812
180.990097	147899.09375
184.087997	314725.8125
198.067398	663180.8125
199.001205	2592967.0
205.809998	86148.492188
212.082993	1777829.0
213.017105	2709939.0
220.027603	82230.070312
241.073395	1493292.0
243.089493	154954.703125
255.088898	2036864.0
312.520111	100635.601562
316.51001	77911.90625
418.224487	80760.6875
455.097687	1495507.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121464
PEPMASS=455.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Flavin mononucleotide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121464
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121464
SCANS=3685
52.795399	25525.5
59.013599	26806.380859
66.249702	23335.289062
75.878197	23549.75
78.9589	11466680.0
84.427597	24502.609375
84.611702	28663.5
84.628098	22996.390625
88.019402	22754.140625
96.707199	30031.75
96.969299	18356780.0
97.232498	33098.789062
103.529999	24512.789062
131.911896	26266.789062
138.980103	816332.125
140.033493	21729.919922
144.081406	68631.210938
169.077393	43642.441406
173.502304	52128.351562
175.085999	25144.240234
180.989899	60917.5
184.087601	171767.296875
185.071198	33143.070312
198.067398	348483.90625
199.001297	2360151.0
200.005295	78964.65625
201.071701	33222.089844
201.291	52805.339844
202.870499	35177.558594
212.083099	1194486.0
213.016998	2019385.0
213.086594	68335.59375
214.020294	51796.039062
241.072998	1123969.0
242.076202	75429.3125
243.088303	75545.476562
255.088806	1525094.0
256.091492	101030.601562
311.480194	25032.589844
353.495514	26241.25
357.120911	45413.089844
371.429108	24392.330078
381.656586	23439.419922
455.097198	3955631.0
456.100311	337771.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121466
PEPMASS=455.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Flavin mononucleotide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121466
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121466
SCANS=3686
54.4268	34914.390625
58.740501	29240.310547
69.575798	35716.078125
77.731201	50937.839844
78.9589	11575120.0
96.706299	44915.078125
96.969299	18817470.0
108.726501	36046.148438
138.064697	33989.949219
138.968094	52650.5
138.980103	911747.8125
144.081696	51029.75
180.990097	81681.289062
184.087997	199510.796875
198.067505	319583.40625
199.001404	2402269.0
200.004593	58735.730469
201.289505	79858.757812
202.872696	74822.3125
212.082901	1174261.0
213.016998	2281553.0
213.085098	86959.8125
214.019699	58432.480469
241.072906	1158991.0
242.076004	66518.742188
243.087708	64432.398438
255.088806	1701826.0
256.091614	120551.5
357.121399	56788.589844
385.796692	40464.019531
437.091797	42763.269531
445.034912	38772.78125
455.097412	4040914.0
456.099915	419057.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121468
PEPMASS=455.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Flavin mononucleotide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121468
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121468
SCANS=3687
51.149799	36303.320312
54.508499	38447.621094
55.342098	35478.199219
55.405998	36418.710938
62.9641	44107.070312
75.415001	37550.230469
78.9589	12596240.0
81.125801	38806.519531
96.969299	20430100.0
138.980103	1005465.0
144.081604	66480.1875
173.486298	70257.65625
180.074005	39701.628906
180.991394	55529.101562
184.087799	188431.296875
198.067398	425466.5
199.001404	2576303.0
199.163605	41245.398438
200.005096	50850.96875
201.288101	66327.460938
202.874405	77457.992188
212.082901	1332103.0
213.016998	2365819.0
213.084198	67057.023438
214.019897	47432.269531
241.072998	1186834.0
241.099792	83655.007812
242.075195	101327.101562
243.088303	101662.5
255.088806	1818359.0
256.09201	133110.296875
347.331696	38224.820312
356.523895	40763.691406
357.121399	55647.019531
376.781311	40814.609375
437.793488	38100.050781
455.097412	3989192.0
456.100586	401775.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121470
PEPMASS=455.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Flavin mononucleotide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121470
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121470
SCANS=3688
59.2537	40037.140625
68.769203	39090.828125
78.9589	9819734.0
83.457802	33146.410156
90.648697	40735.109375
96.969299	16076140.0
138.980103	749032.875
144.080795	40151.179688
180.989594	70265.640625
184.087906	145194.5
185.072601	48494.699219
198.067307	325557.8125
199.001404	2122452.0
201.070999	57289.21875
201.287598	69925.539062
202.874207	39329.289062
211.309906	41950.148438
212.082794	986478.125
213.016998	1878068.0
213.086197	72894.007812
214.021606	41492.109375
241.045502	62885.179688
241.072998	1067407.0
242.077393	100846.898438
255.088806	1374326.0
256.092194	73173.90625
357.120392	82966.671875
455.097504	3650391.0
456.099396	294103.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121472
PEPMASS=455.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Flavin mononucleotide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121472
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121472
SCANS=3689
50.712799	25411.0
57.310799	31869.839844
78.9589	9065952.0
96.969299	14650020.0
138.980103	730944.6875
144.081406	46198.339844
164.594193	28458.960938
169.075897	37494.378906
180.990494	78821.0
184.087799	127021.0
198.067307	283856.0
199.001404	1872755.0
201.071396	36983.578125
201.288193	58062.941406
202.873596	53745.699219
212.082993	902646.375
213.016998	1719702.0
213.083893	47599.949219
214.021194	66446.671875
241.072906	942570.8125
243.089005	60864.589844
255.088806	1217784.0
256.092194	91773.648438
455.09729	2880887.0
456.099091	266424.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121474
PEPMASS=455.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Flavin mononucleotide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121474
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121474
SCANS=3690
132.393295	6959.810059
138.979996	58118.449219
140.382095	6541.430176
144.118805	7039.709961
162.548294	8123.0
164.693695	7662.600098
180.990707	547192.1875
195.006195	23704.410156
198.068405	9706.839844
199.001495	2407820.0
200.006302	20985.759766
201.288406	35584.828125
202.8741	34327.429688
212.162094	16075.700195
213.017105	6724181.0
213.877808	13620.55957
214.020599	87190.96875
239.784393	8004.100098
241.073303	352173.6875
242.077698	19834.910156
243.089203	52988.089844
255.0896	49090.320312
267.088806	17267.0
279.0896	53477.140625
297.099701	70801.609375
339.111603	46981.359375
357.121887	924643.5
358.12439	30830.400391
393.018311	34100.640625
412.093414	89289.203125
437.088409	646651.0
438.089813	28328.300781
456.102386	1770838.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121476
PEPMASS=455.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Flavin mononucleotide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121476
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121476
SCANS=3691
120.176201	31325.980469
138.979507	55560.039062
149.874695	36362.859375
163.936295	35898.46875
173.718704	36748.011719
180.990707	726014.125
181.6595	36045.140625
199.001495	3128885.0
201.071594	68439.148438
201.288193	59108.070312
213.017105	8382176.0
213.039001	130418.101562
213.054092	148568.703125
214.020493	210323.09375
241.073502	377566.3125
243.0905	48616.710938
279.089996	49180.5
297.101288	53432.589844
339.108093	56869.949219
357.121796	1139500.0
358.125305	74665.476562
377.229309	42016.761719
393.013	61881.160156
412.091705	95551.84375
437.088409	826661.125
438.089905	49573.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121479
PEPMASS=455.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Flavin mononucleotide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121479
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121479
SCANS=3692
131.2211	24885.25
138.980194	57062.71875
173.505997	49286.808594
180.990707	547076.125
199.001602	2241934.0
201.072098	50198.878906
201.286499	63344.789062
202.877304	73378.367188
213.017197	6060340.0
214.020798	107585.898438
241.072998	290553.90625
243.090393	39764.699219
266.945709	34688.679688
270.144592	36595.25
279.087799	35261.878906
281.176514	35202.589844
297.100006	58866.679688
357.122009	871819.375
358.125488	64618.859375
360.634613	39647.699219
393.018005	46129.179688
412.090515	77800.453125
437.088715	607624.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121481
PEPMASS=455.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Flavin mononucleotide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121481
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121481
SCANS=3693
180.990799	390483.0
199.001602	1535319.0
201.071594	76577.453125
201.288605	100336.203125
202.8741	82963.59375
213.017197	4169403.0
214.020203	75487.898438
241.073303	161969.5
357.121887	570798.625
412.093201	82130.453125
418.497986	40494.398438
437.088715	310977.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121483
PEPMASS=455.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Flavin mononucleotide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
INCHI=InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
INCHIAUX=FVTCRASFADXXNN-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121483
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121483
SCANS=3694
135.409805	13537.540039
138.980301	23215.099609
159.017899	16084.030273
180.990707	298878.90625
199.001495	1062306.0
201.071198	27818.75
201.292297	29693.689453
213.017197	2752446.0
213.039001	42605.71875
213.052704	30709.470703
214.019699	52680.570312
241.073196	126515.5
243.089401	33992.71875
279.089813	31313.859375
297.100708	26601.400391
339.115601	19866.300781
355.658691	22698.570312
357.121796	448000.1875
376.407806	21566.25
412.094391	22744.769531
437.088593	311196.40625
438.091003	23186.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121485
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=METHYLSUCCINIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WXUAQHNMJWJLTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121485
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121485
SCANS=3695
53.412899	164849.5
69.034302	2067085.0
80.745697	176835.203125
87.0382	4063989.0
87.044899	123666200.0
87.051598	14602480.0
87.054703	4378326.0
113.0243	8669131.0
113.033997	642708.875
117.745903	212017.90625
131.034897	48351912.0
131.047195	3087380.0
131.052094	1625963.0
173.497894	284385.40625
180.442307	237034.5
182.807007	211963.90625
202.1008	234.759995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121488
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=METHYLSUCCINIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WXUAQHNMJWJLTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121488
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121488
SCANS=3696
58.753101	262892.8125
60.7453	266133.59375
64.453903	269637.8125
68.471397	276568.8125
68.8974	260256.703125
69.034302	2253111.0
87.0382	4660472.0
87.044899	149372000.0
87.051598	16668060.0
87.054604	5472566.0
89.601097	310438.3125
100.933502	316724.5
113.0242	11389950.0
113.033997	872283.375
131.034805	56145940.0
131.047104	3465652.0
131.052002	1902138.0
192.464706	293232.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121490
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=METHYLSUCCINIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WXUAQHNMJWJLTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121490
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121490
SCANS=3697
67.4925	319423.6875
69.034302	2109950.0
73.043503	369107.5
78.557198	361542.3125
86.383003	374821.40625
87.0382	3853397.0
87.044899	125145200.0
87.051598	13968930.0
87.054604	4370794.0
96.634903	375149.3125
100.933601	571600.8125
111.0271	320895.5
113.0242	8929515.0
131.034805	48791832.0
131.047195	2909490.0
131.052094	1673520.0
173.498093	432576.6875
202.101196	212.309998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121493
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=METHYLSUCCINIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WXUAQHNMJWJLTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121493
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121493
SCANS=3698
69.034302	1242309.0
73.223099	278161.6875
87.0383	2950006.0
87.044899	87883440.0
87.051598	10466970.0
87.054703	3068513.0
100.933403	309110.3125
113.0242	6118026.0
131.034897	33540300.0
131.047195	2270312.0
131.0522	1042334.0
202.101303	266.929993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121495
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=METHYLSUCCINIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WXUAQHNMJWJLTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121495
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121495
SCANS=3699
52.514099	248277.0
62.156601	235305.703125
69.034401	1072801.0
76.0784	223255.703125
78.148903	207715.796875
81.039497	240164.5
84.579903	230058.09375
87.044899	62091768.0
87.051598	6822177.0
87.054604	2334085.0
100.9338	436349.5
113.0242	4266557.0
121.209396	241933.796875
126.409401	236646.796875
131.034897	22917600.0
131.047195	1415268.0
140.884506	242271.203125
173.498093	728454.3125
180.970093	237170.09375
199.556	239810.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121497
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=METHYLSUCCINIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WXUAQHNMJWJLTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121497
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121497
SCANS=3700
67.436501	39148.339844
69.034302	195104.09375
87.0382	1760227.0
87.044899	53229928.0
87.051598	6089403.0
87.054604	1837693.0
98.914803	40282.96875
100.933601	92287.921875
113.0243	9906090.0
113.034103	777480.875
113.038399	330394.40625
121.225304	43826.351562
131.034897	241179.0
146.025406	48999.761719
166.783707	48518.511719
202.101501	276.850006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121500
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=METHYLSUCCINIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WXUAQHNMJWJLTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121500
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121500
SCANS=3701
50.211899	234969.0
50.620499	239233.59375
87.0382	3328591.0
87.044899	107431600.0
87.051598	11809350.0
87.054604	3781823.0
110.661797	290456.0
113.0243	20221430.0
113.034103	1570249.0
131.034302	294015.5
202.102097	355.73999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121502
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=METHYLSUCCINIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WXUAQHNMJWJLTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121502
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121502
SCANS=3702
57.555401	270200.6875
78.227303	263779.6875
87.044899	34136100.0
87.051598	4217010.0
87.054703	969152.875
88.597504	272693.1875
113.0242	5878143.0
153.235504	270526.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121505
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=METHYLSUCCINIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WXUAQHNMJWJLTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121505
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121505
SCANS=3703
69.050102	92917.507812
71.951302	82133.15625
78.834801	94952.226562
87.044899	7220524.0
87.051598	823171.3125
87.054802	257373.796875
100.933502	185093.796875
113.0243	1105951.0
202.101898	326.269989
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121507
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=METHYLSUCCINIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WXUAQHNMJWJLTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121507
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121507
SCANS=3704
62.1329	3662.320068
69.034203	72350.703125
86.8209	7532.040039
87.044701	3292283.0
87.054298	84566.132812
87.2696	6741.060059
98.000702	5036.419922
110.523201	3645.600098
110.531197	4134.169922
113.0242	207330.40625
130.076904	3639.120117
131.034805	806437.0
161.749405	3466.939941
201.287506	11947.480469
202.873199	10305.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121510
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=METHYLSUCCINIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WXUAQHNMJWJLTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121510
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121510
SCANS=3705
69.034302	67367.992188
87.0448	2888436.0
91.3638	4516.799805
95.819298	4095.830078
113.0242	192589.203125
131.034805	685792.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121512
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=METHYLSUCCINIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WXUAQHNMJWJLTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121512
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121512
SCANS=3706
69.034203	46111.578125
69.160103	3403.090088
87.0448	2729519.0
100.555901	4044.679932
103.438202	4066.939941
113.0242	169008.0
131.034805	662217.0
201.287292	4334.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121515
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=METHYLSUCCINIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WXUAQHNMJWJLTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121515
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121515
SCANS=3707
59.261398	3260.120117
69.034302	58069.429688
80.700302	3719.580078
85.334503	3039.169922
87.0448	2910315.0
113.0242	186971.703125
131.034805	686246.125
131.044601	6231.299805
158.967896	3652.330078
173.503204	6052.430176
193.216507	3597.360107
201.2883	4639.75
202.874405	3714.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121541
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=METHYLSUCCINIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WXUAQHNMJWJLTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121541
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121541
SCANS=3708
51.722698	3337.02002
59.0135	4060.280029
66.996902	3440.100098
68.342598	3783.320068
69.034203	53394.949219
75.7192	4198.819824
86.820801	7280.919922
87.0448	2628266.0
87.2696	7826.100098
113.0242	166033.203125
131.034805	629223.375
151.342697	4034.23999
168.614304	3574.310059
173.485107	5020.240234
186.649994	3859.030029
201.286697	12900.419922
202.875107	11370.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121543
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=METHYLSUCCINIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WXUAQHNMJWJLTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121543
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121543
SCANS=3709
53.117298	98952.382812
73.284302	84511.398438
86.821404	265919.3125
87.044701	131192304.0
87.268898	216059.796875
113.0242	22232410.0
155.912598	97804.796875
201.2892	210532.703125
202.873596	183748.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121545
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=METHYLSUCCINIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WXUAQHNMJWJLTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121545
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121545
SCANS=3710
53.605801	223816.796875
61.309502	190572.203125
76.9263	191329.0
79.045601	204540.0
87.0448	159317600.0
105.400398	195623.0
113.0242	26916810.0
201.070908	247327.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121546
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=METHYLSUCCINIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WXUAQHNMJWJLTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121546
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121546
SCANS=3711
75.058403	196495.203125
87.0448	79899040.0
94.587097	198572.5
101.553001	228385.296875
113.0242	13396150.0
113.995499	206668.09375
201.070496	328574.09375
201.291107	560658.125
202.871094	595768.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121548
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=METHYLSUCCINIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WXUAQHNMJWJLTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121548
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121548
SCANS=3712
58.137299	114783.398438
70.482803	95772.046875
77.394798	114299.898438
82.178497	126565.0
87.0448	7249092.0
113.0242	1360151.0
175.733994	114427.398438
201.070206	136060.40625
201.289902	180647.59375
202.869705	145445.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121550
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=METHYLSUCCINIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=WXUAQHNMJWJLTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121550
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121550
SCANS=3713
87.044899	4536568.0
89.936699	9692.299805
113.024399	740761.8125
131.410904	8467.219727
135.3293	9967.110352
166.337097	8481.80957
173.485596	14980.620117
181.446594	7826.75
202.877197	9026.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121552
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121552
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121552
SCANS=3714
63.171902	7694.02002
65.003304	12630.570312
65.035301	56177.101562
65.039497	1621513.0
65.0438	260114.203125
65.045898	67003.539062
67.018799	34866.351562
75.023903	158794.59375
75.029297	24582.490234
91.018799	40921.328125
92.026802	23969.580078
93.026901	858347.375
93.034401	27988330.0
93.041801	2871618.0
93.044998	983411.125
93.299103	9277.980469
111.088501	10058.160156
137.024399	2959692.0
137.037598	170398.796875
137.042892	101882.203125
146.024597	12334.219727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121554
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121554
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121554
SCANS=3715
65.035301	40641.0
65.039398	1252644.0
65.0438	209197.59375
65.045898	48618.0
67.0187	32109.570312
67.022903	14526.19043
75.023804	141594.09375
75.029099	16807.949219
81.844299	9333.980469
91.0187	25582.970703
92.026901	20298.529297
93.026901	791423.375
93.034401	25636110.0
93.041801	2689771.0
93.044998	901463.875
137.024399	3139728.0
137.037506	184942.59375
137.042801	108005.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121556
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121556
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121556
SCANS=3716
55.7117	55411.480469
59.346401	57037.578125
65.039398	2123868.0
65.0438	339095.0
75.023804	224877.296875
81.784599	57510.199219
92.026604	97074.320312
93.026901	1611757.0
93.034401	50705328.0
93.041702	5207292.0
93.044998	1774688.0
113.689598	55851.789062
137.024307	5819796.0
137.037399	326555.8125
137.042801	213310.90625
195.315201	54127.851562
197.806198	60842.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121558
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121558
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121558
SCANS=3717
51.472599	49238.480469
64.366096	47656.140625
65.039398	1222250.0
65.043701	217773.203125
75.024101	110487.796875
85.594398	52347.03125
93.026901	959316.8125
93.034302	29260940.0
93.041702	3170569.0
93.044998	994307.875
137.024307	3246778.0
137.037292	191189.296875
137.043396	89334.140625
139.710495	52315.910156
166.308502	55122.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121560
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121560
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121560
SCANS=3718
63.490002	31986.050781
65.039398	769168.8125
65.0438	124478.898438
67.0186	38178.691406
75.0243	79592.992188
93.026901	558130.875
93.034401	17769790.0
93.041801	1880024.0
93.044998	620747.375
111.081497	38361.050781
137.024307	1925719.0
137.037399	109646.898438
173.498505	68939.1875
174.469894	41140.128906
202.101105	216.679993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121562
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121562
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121562
SCANS=3719
65.039299	2769364.0
67.0187	57709.871094
75.023697	350259.8125
77.699799	33830.960938
91.0186	54487.988281
92.026299	38604.890625
92.787697	118487.101562
93.034103	67509024.0
93.281601	113323.703125
99.925301	45165.730469
129.782898	35552.53125
131.047104	35716.980469
136.891693	122868.101562
137.0242	4918218.0
156.104706	43914.0
173.485199	43439.519531
201.289993	83722.28125
202.872498	66891.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121564
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121564
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121564
SCANS=3720
60.705799	42244.070312
65.039299	3167047.0
67.018799	78827.828125
75.023697	350525.09375
75.961098	39952.351562
91.0187	74411.007812
92.786903	165044.703125
93.034203	72340384.0
93.282303	183929.40625
115.452202	48816.558594
136.891495	113897.5
137.0242	4764747.0
201.287399	117967.796875
202.873703	108132.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121566
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121566
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121566
SCANS=3721
62.6544	37285.058594
63.909401	32358.710938
65.039299	3153085.0
67.0187	90989.46875
75.023598	363188.3125
91.0186	86469.351562
92.787598	128620.5
93.034203	72215904.0
93.281898	128488.796875
94.980202	54591.949219
108.182701	54142.820312
136.891495	127085.203125
137.0242	5193603.0
201.290207	73836.09375
202.871201	67434.046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121568
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121568
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121568
SCANS=3722
52.113499	36357.398438
65.039299	2700197.0
75.023598	293212.59375
76.970001	51384.558594
91.018898	40389.898438
92.787903	112604.898438
93.034103	61675712.0
93.0448	1504039.0
93.2817	102068.703125
94.9804	47249.421875
99.925598	47247.679688
136.891296	136034.296875
137.0242	4064621.0
201.289795	88741.796875
202.872101	71014.921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121570
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121570
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121570
SCANS=3723
58.351501	37503.878906
58.577301	35713.039062
64.205498	37927.960938
65.039299	2215445.0
67.0187	81152.132812
75.023598	272884.8125
76.152199	44924.808594
92.026497	78771.65625
92.7864	85455.796875
93.034203	50572680.0
93.2826	85296.0625
121.652	38309.210938
136.891403	169326.59375
137.0242	3490761.0
142.906494	46750.441406
201.286697	61835.46875
202.875793	89056.210938
203.754395	41558.828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121572
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121572
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121572
SCANS=3724
69.418999	308664.3125
92.787903	418882.3125
93.034401	227039296.0
93.282402	375895.0
146.077698	351426.09375
181.690704	302149.09375
201.072601	432300.90625
201.288696	654030.3125
202.872803	849845.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121575
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121575
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121575
SCANS=3725
50.0401	277705.5
60.021599	303167.40625
66.561699	395856.3125
93.034203	249532608.0
202.869705	520940.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121576
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121576
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121576
SCANS=3726
58.933399	353057.8125
59.436298	332244.59375
72.587601	337560.09375
88.730202	377803.59375
92.787003	426041.1875
93.034203	202466704.0
124.6101	420011.5
127.938301	381226.5
136.157196	431806.5
139.278702	362368.8125
151.149094	439112.09375
194.326294	372968.5
201.069702	458713.3125
201.290207	968842.125
202.872803	906767.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121578
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121578
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121578
SCANS=3727
54.5439	309828.3125
55.415199	341009.90625
71.444298	441345.8125
93.034203	196989104.0
114.266502	357461.09375
201.070602	453003.40625
202.871704	548664.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121580
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121580
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121580
SCANS=3728
54.051201	267958.6875
56.588001	245782.796875
60.819199	286407.0
93.034203	142931296.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121582
PEPMASS=145.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-glutamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121582
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121582
SCANS=3729
52.019299	20755.109375
58.029598	544781.125
58.033298	103805.5
67.0299	60099.089844
67.034203	21785.359375
70.029503	41357.320312
71.0252	21248.609375
72.009102	14362.820312
72.045502	10472.919922
73.066002	9863.610352
74.024498	685126.625
74.0298	94196.34375
82.029602	228673.09375
82.035698	29679.169922
84.045197	839851.625
84.051598	103323.796875
85.040298	9644.919922
86.024399	127646.0
97.040901	26068.220703
99.056099	108895.203125
101.0718	445960.09375
101.0802	39824.371094
109.040497	747405.3125
109.049896	61200.429688
112.632797	9356.990234
125.0354	42666.941406
127.051102	4347072.0
127.062897	289687.6875
127.067596	147107.59375
128.035095	1368502.0
128.046906	93270.546875
128.052002	48163.089844
142.037994	10758.820312
145.061707	3955995.0
145.076004	216862.296875
145.081696	139766.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121583
PEPMASS=145.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-glutamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121583
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121583
SCANS=3730
51.283001	38451.46875
58.029598	642902.875
58.033298	128426.203125
59.732201	48193.941406
64.023399	39560.671875
67.030403	67408.039062
70.0298	66474.773438
71.024597	52300.121094
74.024498	738510.875
74.029602	106374.0
82.029602	197456.59375
84.045197	1021833.0
84.051399	122082.203125
86.024696	160853.703125
92.714699	44752.191406
99.056198	134327.0
99.062798	46182.621094
101.0718	479115.59375
109.040604	926893.125
109.049698	70414.828125
127.051102	5219454.0
127.062897	366423.6875
127.067703	171050.203125
128.035095	1641599.0
128.046997	103293.398438
145.061798	4910334.0
145.076004	272772.3125
145.081802	176540.703125
158.067596	47363.800781
173.516998	164569.09375
182.1436	51453.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121585
PEPMASS=145.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-glutamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121585
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121585
SCANS=3731
51.924	34634.890625
58.029598	299224.59375
62.786499	38371.460938
69.348999	39599.289062
70.118599	39524.960938
74.024498	414429.0
79.945503	37768.859375
82.0298	91336.5625
84.045303	499474.5
86.024803	72995.507812
101.0718	259905.0
109.040497	471982.0
127.051102	2666929.0
127.063004	192064.5
128.035095	744320.8125
128.282104	42373.808594
145.061798	2404159.0
145.076004	137435.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121587
PEPMASS=145.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-glutamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121587
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121587
SCANS=3732
58.029598	86071.046875
58.0331	14662.099609
67.030098	9271.530273
71.959702	7583.419922
74.012299	7455.649902
74.024498	111406.5
74.029602	14580.129883
75.681297	10294.509766
82.029701	42500.691406
84.045197	129996.5
84.051498	16122.459961
86.024498	23075.230469
99.056602	10343.549805
100.933296	22216.720703
101.071899	72279.828125
109.040604	113427.203125
120.0271	8094.830078
127.051102	707990.625
127.062897	48044.671875
128.035202	226921.0
128.046799	18473.830078
145.061798	656055.8125
145.076096	32507.519531
168.184204	9455.450195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121589
PEPMASS=145.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-glutamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121589
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121589
SCANS=3733
50.113602	3048.659912
52.662998	4025.300049
58.029499	24294.419922
67.029701	7946.419922
74.024399	29325.300781
78.965401	4972.72998
80.995399	12723.410156
81.034103	6274.129883
82.029701	6716.799805
83.049698	12782.480469
83.930603	3866.72998
84.045097	38280.511719
86.024498	5026.470215
91.862701	3259.080078
98.971497	8148.430176
99.056	5612.410156
99.925598	8611.480469
100.933197	49893.628906
101.060097	14979.030273
101.071602	18097.169922
109.040497	64011.359375
127.051102	140225.0
128.035095	42868.878906
133.011703	3700.840088
145.050507	6468.600098
145.0616	93853.96875
152.708298	4230.799805
155.926193	4106.720215
173.505203	7463.509766
201.287399	12691.44043
202.874298	11477.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121591
PEPMASS=145.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-glutamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121591
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121591
SCANS=3734
53.618301	3411.340088
58.029598	22421.919922
67.029999	5022.919922
74.024597	27674.730469
77.813301	3711.889893
80.995598	15498.80957
81.034401	5113.22998
82.029602	9168.769531
83.050003	13163.830078
83.930702	6330.100098
84.045197	37618.699219
86.024498	7447.870117
98.971802	8845.150391
99.056396	4139.089844
99.925598	12730.429688
100.933403	47032.441406
101.060699	12370.669922
101.071899	13874.410156
109.040703	66241.1875
127.040802	8939.280273
127.0513	131713.59375
128.035202	39236.730469
145.050903	6178.72998
145.061707	89592.273438
173.483994	7489.339844
201.070694	5814.580078
201.289795	9478.830078
202.872803	7741.180176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121592
PEPMASS=145.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-glutamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121592
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121592
SCANS=3735
52.5667	3502.580078
58.0294	23117.140625
67.0298	8382.610352
74.024399	22829.470703
74.925797	3199.23999
75.239098	4000.919922
75.859703	3711.830078
78.5448	3944.879883
80.995598	10202.919922
81.034103	6467.399902
82.029404	7010.089844
83.049797	15934.230469
84.045097	37251.898438
86.0243	5350.169922
98.971802	8943.730469
99.056	5315.189941
99.240303	4012.889893
99.925301	10374.790039
100.927399	4164.700195
100.933296	44551.519531
101.0606	15445.5
101.0718	15602.790039
109.040497	60490.960938
127.051201	139489.703125
128.035202	44110.589844
128.071701	3445.719971
135.367706	4639.689941
145.0504	6467.390137
145.0616	80659.34375
173.485306	5848.640137
201.071594	5166.799805
201.285995	10328.599609
202.875198	10104.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121594
PEPMASS=145.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-glutamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121594
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121594
SCANS=3736
57.735199	3551.120117
58.029598	17511.269531
67.029701	3915.370117
74.024399	21751.669922
80.995201	11656.910156
82.029602	8351.429688
83.049599	11996.469727
83.930702	7240.100098
84.045197	23313.160156
86.0243	7355.470215
96.509201	3645.810059
98.971703	7418.629883
99.055801	5518.759766
99.926102	4417.149902
100.933296	42794.191406
101.060501	11280.389648
101.071602	15174.200195
109.033203	4666.200195
109.040604	59083.550781
127.051102	98048.273438
128.035004	31047.669922
134.348999	3488.449951
145.0616	77558.546875
146.107407	4452.640137
173.502808	8081.25
201.070496	6772.140137
201.287506	12447.629883
202.874893	11646.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121596
PEPMASS=145.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-glutamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121596
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121596
SCANS=3737
53.227501	3458.98999
53.9944	3210.560059
55.244598	3245.469971
58.029499	12508.839844
74.024498	14311.019531
78.965599	4885.740234
80.995499	13600.769531
81.034103	4194.759766
82.029404	5112.689941
83.049896	14183.889648
83.930397	4369.069824
84.044998	23243.720703
96.014198	3780.300049
98.971802	9845.94043
99.925301	11866.169922
100.933296	49175.460938
101.060204	12031.679688
101.0718	13088.259766
109.040497	47826.75
112.544998	3864.5
127.051201	88514.40625
128.035095	29752.259766
135.483093	4629.740234
141.134506	4070.48999
145.050507	5139.700195
145.061707	58445.179688
156.181107	4237.22998
170.430695	4445.169922
201.289093	10163.650391
202.872498	10568.05957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121598
PEPMASS=145.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-glutamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121598
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121598
SCANS=3738
50.928902	11056.629883
56.580601	11632.860352
62.7756	11048.269531
66.897797	13068.969727
74.024597	11911.519531
82.029701	29864.400391
83.050102	22264.929688
84.045403	57136.421875
98.0242	14087.549805
101.0243	66407.070312
101.071899	129499.0
106.877403	13645.730469
109.040703	1964671.0
110.024002	14963.519531
125.035698	88332.757812
126.657097	28817.070312
127.0513	21406160.0
127.447502	32601.75
128.035202	3327143.0
137.150803	11734.629883
137.833099	12695.030273
140.588593	11746.709961
194.628998	13582.910156
201.2883	21369.919922
202.873795	27656.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121600
PEPMASS=145.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-glutamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121600
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121600
SCANS=3739
50.6875	27351.710938
74.436401	30130.839844
84.045097	46473.78125
94.0942	29680.560547
96.399002	30152.519531
101.023903	59990.511719
101.071701	129392.601562
109.040497	2266835.0
125.0354	94669.34375
127.051102	25386960.0
128.035095	3815008.0
128.045197	56152.5
201.290497	33472.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121602
PEPMASS=145.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-glutamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121602
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121602
SCANS=3740
70.850098	31559.720703
84.045097	27738.5
101.024101	71614.148438
101.071999	107143.296875
109.040497	1911187.0
125.035103	98732.6875
126.656898	37968.378906
127.051102	21569160.0
128.035095	3175266.0
128.044907	45775.449219
156.249496	27966.960938
201.289001	108370.601562
202.871796	72403.453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121604
PEPMASS=145.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-glutamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121604
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121604
SCANS=3741
50.991901	25035.380859
61.9216	26040.689453
65.151299	23297.490234
76.469902	24078.220703
84.045303	25052.339844
95.038399	26502.949219
101.024498	56973.609375
101.060997	26638.779297
101.071701	96577.546875
102.654602	26748.029297
107.571297	28745.140625
109.040497	1390209.0
125.035698	55499.28125
127.051102	15053590.0
128.035095	2194788.0
147.266693	27592.630859
173.502808	49983.878906
201.289993	47834.039062
202.871307	37741.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121606
PEPMASS=145.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-glutamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=N)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121606
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121606
SCANS=3742
55.070301	17398.349609
58.629601	16367.530273
65.308197	16401.720703
69.0345	18392.869141
84.045403	24487.109375
101.024498	27010.429688
101.071701	69144.296875
107.081299	18511.380859
109.040497	941774.5
125.0355	29780.009766
127.051102	10855930.0
128.035095	1610550.0
128.591507	18146.240234
167.830597	18895.589844
173.485397	23192.240234
199.337204	18947.320312
201.070297	27299.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121608
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gentisic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121608
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121608
SCANS=3743
66.335701	258536.0
66.339699	245749.0
66.528702	280540.6875
71.995796	228935.40625
81.034302	5098541.0
81.0401	648528.125
97.298599	263019.09375
108.0214	182901792.0
108.030701	16391650.0
108.034798	6447803.0
109.029297	130316704.0
109.038696	11405580.0
109.042702	4632592.0
153.019196	67897048.0
153.034607	3942912.0
153.041	2263798.0
194.374695	306192.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121610
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gentisic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121610
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121610
SCANS=3744
54.0453	532144.1875
65.324997	601028.1875
81.034302	5717277.0
81.040298	821980.125
108.0214	254635904.0
108.030602	21522520.0
108.034698	9315138.0
109.029297	173732096.0
109.038696	14865930.0
109.042603	6050905.0
153.019196	82438400.0
153.034393	4469172.0
153.041107	2935674.0
158.395905	537502.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121612
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gentisic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121612
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121612
SCANS=3745
50.400398	614920.125
66.505898	618512.3125
66.847198	659341.625
70.165001	639398.875
81.034401	6380690.0
81.040199	1587119.0
83.0392	723336.0
89.614502	717483.625
93.674797	630147.375
108.0215	254876800.0
108.030701	20547360.0
108.034698	9222313.0
109.029404	171110496.0
109.038803	14085900.0
109.042702	5855779.0
110.374298	773772.8125
110.396698	607070.3125
124.926003	672906.375
139.191895	722584.6875
146.480896	684088.625
153.019302	84689160.0
153.034607	4353219.0
153.040802	2611699.0
173.495697	1680221.0
174.096893	752379.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121615
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gentisic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121615
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121615
SCANS=3746
54.125702	578948.3125
57.690201	582589.375
81.034302	5602428.0
81.040298	1374009.0
101.888397	612474.625
108.0215	198102496.0
108.030701	17523270.0
108.034798	6931816.0
109.029404	126422400.0
109.038803	11029830.0
109.042702	4181796.0
153.019302	62054720.0
153.0345	3257648.0
153.041199	2643815.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121618
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gentisic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121618
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121618
SCANS=3747
50.4781	479207.3125
50.911499	426822.5
56.908298	431292.3125
81.034401	2824973.0
88.583199	464910.5
102.053497	483835.8125
104.800003	393412.59375
108.0215	125420304.0
108.030701	10732590.0
108.034798	4097569.0
109.029404	83258240.0
109.038696	6843126.0
109.042702	3118338.0
116.226501	422985.1875
136.952698	440877.3125
153.019196	40372580.0
153.034607	2046477.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121620
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gentisic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121620
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121620
SCANS=3748
50.108101	50720.839844
55.799301	44386.230469
66.228996	43032.648438
81.034599	121569.203125
95.014	49810.941406
108.021599	1372307.0
109.029404	67950608.0
109.038696	5622479.0
109.042702	2468390.0
153.019196	4595272.0
153.034607	231055.59375
153.040802	156502.5
173.520096	80542.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121622
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gentisic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121622
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121622
SCANS=3749
52.758598	522213.40625
56.504002	531119.8125
64.378601	561843.625
69.585403	587878.8125
108.0215	3775130.0
109.029297	157472704.0
109.038696	13496710.0
109.042702	5633912.0
146.7229	549464.8125
153.019806	1088102.0
173.518707	1779827.0
200.365097	690688.3125
202.101593	363.929993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121624
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gentisic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121624
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121624
SCANS=3750
51.9184	557333.875
74.380798	534864.125
81.508499	696750.125
108.021797	1287088.0
109.029404	68601560.0
109.038696	5453854.0
109.042702	2784141.0
202.101303	322.119995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121626
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gentisic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121626
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121626
SCANS=3751
64.868103	272485.90625
83.980499	267505.1875
102.075302	266467.40625
108.021599	944871.125
108.333199	259717.09375
109.029297	36278808.0
109.038696	2969417.0
109.042603	1214483.0
121.140999	310018.5
202.102005	364.200012
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121628
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gentisic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121628
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121628
SCANS=3752
60.916	3857.370117
79.091904	3724.300049
81.034302	105784.296875
83.318604	3805.659912
84.830101	4096.540039
92.525002	4304.149902
94.446602	4055.300049
108.021599	3346756.0
109.029404	2225023.0
117.844597	4320.0
126.667999	4465.439941
153.019302	744015.3125
201.188004	4005.780029
201.287506	7791.459961
202.875198	7458.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121631
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gentisic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121631
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121631
SCANS=3753
63.696098	4007.22998
75.642601	5061.75
77.653702	4105.930176
81.034302	100745.398438
84.198601	4026.610107
107.712601	6927.450195
108.0215	3054244.0
108.331497	7507.25
109.029404	1986573.0
134.867706	3845.100098
153.019302	663101.8125
173.485001	6376.609863
201.069595	5063.839844
201.289398	12060.330078
202.872604	10818.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121633
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gentisic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121633
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121633
SCANS=3754
77.4095	3580.48999
81.034302	108021.296875
81.943199	3602.429932
107.712402	4867.589844
108.0215	2954830.0
108.332001	5286.470215
109.029297	1913538.0
153.019302	650712.6875
153.033005	6731.259766
166.708405	3879.419922
201.286606	7303.560059
202.873001	6130.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121635
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gentisic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121635
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121635
SCANS=3755
57.552101	3125.52002
64.795197	3883.47998
71.708199	3601.399902
81.034302	90293.367188
82.859299	3459.51001
107.712799	5500.049805
108.0215	2743307.0
108.331497	5765.790039
109.029404	1698991.0
109.343803	5588.419922
153.019302	579374.625
173.483093	3974.5
201.288803	10817.339844
202.873306	11409.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121637
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gentisic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121637
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121637
SCANS=3756
57.548302	3037.159912
59.033699	3799.72998
62.1035	3204.820068
81.034302	90324.679688
91.018898	5624.040039
107.713699	4818.5
108.021599	2684595.0
108.7174	3915.449951
109.029404	1728537.0
153.019302	587456.625
153.032303	6556.25
201.290802	8281.849609
202.871597	8115.560059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121640
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gentisic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121640
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121640
SCANS=3757
53.657001	659574.875
73.555099	674695.8125
94.600304	768867.625
108.0214	4815620.0
109.029297	287125088.0
201.071198	1646037.0
201.290497	2256465.0
202.871307	1914644.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121642
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gentisic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121642
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121642
SCANS=3758
60.9263	817713.0
61.243	760751.125
87.917801	649012.375
108.0215	3049450.0
109.029297	274825888.0
113.590401	696058.3125
147.273102	766068.375
201.070999	1491068.0
201.293106	2681588.0
202.869293	2450106.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121645
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gentisic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121645
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121645
SCANS=3759
65.796402	763569.875
82.237	699571.375
82.487099	782790.125
84.210297	757582.3125
88.715401	825656.375
91.418198	699494.8125
108.0214	3731882.0
108.042	779221.625
109.029297	312475392.0
116.834297	866145.625
132.308395	781991.875
149.240097	720319.3125
201.070999	1428491.0
201.291702	1469851.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121647
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gentisic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121647
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121647
SCANS=3760
71.591003	773238.375
99.376701	785534.5
108.0215	3068150.0
109.029297	302962592.0
148.907501	922339.1875
155.189896	798394.875
186.729706	984914.3125
201.071396	1053460.0
201.290802	1527009.0
202.871002	1923497.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121649
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gentisic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121649
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121649
SCANS=3761
68.8535	821745.5
93.680199	746055.5
108.0214	4541593.0
108.029297	912551.375
109.029297	285038496.0
116.725899	796305.625
116.777901	789308.8125
173.484802	1900845.0
201.292297	1181047.0
202.871307	1019783.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121651
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gentisic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121651
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121651
SCANS=3762
50.121601	13017.55957
58.883801	13100.429688
62.0634	15704.209961
62.708401	16020.419922
63.0238	40575.511719
65.0	13567.339844
65.003098	175450.296875
65.039398	78225.242188
80.026497	66022.53125
81.034302	577858.3125
82.937202	15372.709961
90.570999	16254.879883
91.0187	712485.875
99.044899	21527.859375
108.021599	4011037.0
108.7155	16084.669922
109.029297	15488130.0
152.437698	14888.080078
153.019302	2462132.0
201.287506	27140.859375
202.873993	35579.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121653
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gentisic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121653
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121653
SCANS=3763
63.023899	33565.261719
65.003197	223456.296875
65.039597	113149.0
80.026604	98854.617188
81.0345	637003.8125
91.018898	860379.0
93.219299	16570.5
108.021698	4551193.0
108.717003	30088.269531
109.029602	17174880.0
109.343903	28453.669922
123.878304	16427.169922
139.5634	17156.390625
143.195007	16881.310547
153.019394	2709149.0
201.072098	22723.439453
201.290497	33144.53125
202.872696	46719.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121655
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gentisic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121655
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121655
SCANS=3764
55.501801	19861.220703
63.0238	41656.769531
65.003098	182186.0
65.039398	98235.03125
74.738197	17458.830078
80.026398	98275.789062
81.034302	596020.875
91.0187	830694.0
92.4617	19681.599609
104.580704	17632.220703
108.021599	4481553.0
108.716301	35209.929688
109.029404	18172080.0
109.343201	34095.878906
111.233803	17195.060547
118.9226	21880.640625
135.890793	18327.960938
153.019302	2786469.0
201.071396	24597.25
201.290405	51461.601562
202.871994	40621.28125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121656
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pimelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121656
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121656
SCANS=3765
59.013802	69652.046875
59.066101	55301.328125
68.995499	424402.40625
69.034401	2000371.0
69.039101	306600.5
80.027199	74433.046875
93.034401	284451.6875
95.042397	566110.3125
95.050003	18542550.0
95.057701	1856662.0
95.060997	661853.625
97.065598	59433220.0
97.073502	5917240.0
97.077003	2140357.0
112.985497	136698.59375
113.061203	52146.101562
115.076302	18289050.0
115.086502	1376025.0
115.090698	615676.5
141.055405	232028.703125
143.691406	56533.738281
151.259003	59236.289062
159.066193	31961110.0
159.082596	1601387.0
159.089203	968620.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121657
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pimelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121657
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121657
SCANS=3766
50.185699	329199.8125
68.995903	445478.09375
69.034302	3491462.0
92.686996	284839.0
93.034798	584223.125
95.050003	33719300.0
95.057602	3498228.0
95.060898	1266654.0
97.065598	118721104.0
97.073402	11872540.0
97.077003	4299513.0
110.311699	375197.59375
115.076302	34107928.0
115.086403	2539736.0
115.090599	1351529.0
132.530807	281429.3125
133.026901	291700.5
138.327606	293107.09375
141.055801	864721.3125
159.066101	67319352.0
159.082504	3633845.0
159.088898	1778680.0
188.492996	310962.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121660
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pimelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121660
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121660
SCANS=3767
60.117298	528237.625
69.034401	3935002.0
86.195198	589975.5
93.034698	1036135.0
95.050003	41079880.0
95.057602	4198848.0
97.065598	136610400.0
97.073502	13505580.0
97.077003	5043745.0
104.007797	568605.3125
110.690903	564765.6875
115.076302	38066888.0
115.086502	2980063.0
141.056305	751075.0
159.066193	75027808.0
159.082596	3729885.0
159.089005	2108734.0
173.497192	1138254.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121662
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pimelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121662
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121662
SCANS=3768
50.498798	485428.8125
68.995903	719469.0
69.034302	3539949.0
87.830002	543948.625
95.050003	30491800.0
95.057602	3126976.0
97.065598	107201200.0
97.073502	10765890.0
97.077103	3683581.0
102.931	639649.3125
115.076302	30454620.0
115.086502	2763784.0
141.056305	810743.0
142.036301	527372.875
142.186798	556289.875
159.066193	56918420.0
159.082504	3251897.0
166.6138	583806.125
180.841507	631218.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121664
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pimelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121664
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121664
SCANS=3769
56.225899	435677.59375
58.264301	440309.3125
60.438999	410399.09375
68.995903	572145.3125
69.034302	1622465.0
82.716904	417254.8125
93.034698	516330.5
95.050003	22973980.0
95.057701	2332337.0
97.065598	73684208.0
97.073502	7198990.0
97.077103	2717258.0
106.995903	373675.09375
115.076302	21756010.0
115.086304	1578771.0
141.054993	542781.3125
151.291794	411915.6875
159.066101	41590688.0
159.082596	2051510.0
159.088898	1421511.0
169.4104	371029.0
173.517807	658243.875
187.438995	450773.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121667
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pimelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121667
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121667
SCANS=3770
56.3969	407394.40625
68.371201	291469.8125
69.609398	284516.3125
77.477303	337272.59375
95.050003	3430643.0
95.057297	340072.0
97.065598	241992304.0
97.073402	23731990.0
97.077003	8876661.0
115.076302	35852520.0
115.086403	2649171.0
115.090599	1215938.0
128.098297	286762.3125
141.055603	872056.375
159.066498	789949.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121669
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pimelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121669
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121669
SCANS=3771
74.121101	551060.375
76.7854	556943.375
95.050102	1881798.0
97.065598	165941296.0
97.073502	16237460.0
97.077003	5989462.0
112.141502	543922.375
115.076302	20992300.0
115.086601	1803477.0
159.067398	777476.0
181.728302	552751.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121671
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pimelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121671
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121671
SCANS=3772
69.094597	332343.3125
95.050102	975168.875
97.065598	51091920.0
97.073502	4895397.0
97.077103	1858019.0
101.885101	339668.1875
103.486	355945.5
115.076401	6784094.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121673
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pimelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121673
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121673
SCANS=3773
62.084702	96785.007812
63.6441	84269.65625
69.479401	82770.648438
75.024597	94044.953125
82.616699	91423.703125
89.327904	85125.539062
95.050499	129188.398438
97.065598	9453950.0
97.073502	1035086.0
97.077202	388475.0
115.076302	1232822.0
115.086197	103074.0
119.064499	88992.5625
135.093002	86127.023438
178.841705	87777.320312
178.969894	88535.90625
200.760895	92644.398438
202.101807	259.98999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121676
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pimelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121676
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121676
SCANS=3774
53.874401	3374.0
54.010899	3674.370117
58.535599	3345.939941
59.013802	135556.40625
60.811901	3697.179932
61.9883	39801.878906
67.019302	4473.77002
67.240501	3216.659912
68.943703	5654.490234
68.995399	7973.330078
69.0345	166198.296875
69.039001	7957.580078
75.005302	4347.47998
78.965698	17014.109375
83.931297	6936.02002
84.938599	224677.203125
85.029404	7437.5
86.954201	77939.023438
93.0345	25949.029297
95.050102	1433423.0
96.803398	8996.589844
96.976196	4914.569824
97.065697	4516350.0
98.972	41378.261719
99.925598	1584778.0
100.925797	29140.0
100.933701	9882.530273
106.392601	3577.659912
112.933601	30590.369141
114.949203	581317.3125
115.076401	1226759.0
115.949699	7212.02002
116.5811	5685.330078
116.928497	2695284.0
117.2771	5771.790039
117.928596	49796.71875
141.055695	100002.601562
158.939301	268328.5
159.066406	1513770.0
159.939697	6762.839844
202.871002	5696.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121678
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pimelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121678
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121678
SCANS=3775
59.013802	148003.703125
61.9883	50241.179688
65.488503	6383.859863
69.0345	202410.296875
71.781601	6179.870117
78.965797	22647.929688
80.026802	10095.610352
83.931099	6771.060059
84.938599	240090.703125
86.954201	73465.148438
93.034599	30899.779297
95.050102	1761330.0
96.803001	9542.339844
97.065697	5707811.0
97.329803	13159.639648
98.971901	49807.871094
99.925697	1692664.0
100.925697	41411.871094
100.932999	14909.849609
102.948997	6515.859863
112.933701	31255.800781
112.942398	6317.680176
114.949303	622483.875
115.076401	1556532.0
115.949402	15765.0
116.580902	7323.620117
116.928497	3018160.0
117.928596	60617.039062
141.055695	97986.398438
158.939301	288561.09375
159.066406	1943780.0
159.938095	7361.240234
201.071701	6652.189941
201.290298	17422.130859
202.872299	16893.720703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121681
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pimelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121681
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121681
SCANS=3776
55.896999	122565.0
57.277302	126950.296875
61.0294	138149.0
95.049896	3275166.0
96.802696	926655.5
97.065399	412172608.0
97.329102	901799.875
114.737503	164929.09375
114.948997	263899.40625
115.076103	56493420.0
116.927902	493865.59375
141.055405	6145161.0
159.066299	14096040.0
201.289505	255947.40625
202.872101	249195.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121683
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pimelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121683
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121683
SCANS=3777
52.483398	440247.1875
62.008598	445063.59375
63.289101	469004.40625
67.387703	477366.1875
79.039001	473891.0
81.600197	460393.1875
95.049698	832853.375
96.843903	431227.1875
97.065399	144849104.0
98.991798	470163.0
114.948502	891327.3125
115.076202	18400590.0
116.927696	616820.125
121.986603	545192.8125
141.055405	4684241.0
184.106705	453498.59375
201.071701	923231.875
201.291702	1338120.0
202.870499	1319955.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121685
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pimelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCC(=O)O)CCC(=O)O
INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121685
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121685
SCANS=3778
84.746002	193342.0
91.722	145000.703125
97.065399	25052310.0
114.948799	798935.625
115.076103	3184952.0
116.928101	1401109.0
141.055298	929981.5
201.071106	198140.296875
201.289902	364353.3125
202.872498	401719.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121688
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methoxysalicylic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
INCHIAUX=IZZIWIAOVZOBLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121688
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121688
SCANS=3779
60.723301	10854.269531
77.293198	10077.769531
88.4086	10826.179688
108.0215	7271834.0
108.030701	613533.8125
108.034698	250625.796875
135.825607	12775.169922
152.011307	2944622.0
152.026596	161039.09375
152.0327	92867.929688
167.034897	1379582.0
167.052597	58841.96875
167.059601	43885.070312
198.563797	12464.089844
202.424698	13053.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121690
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methoxysalicylic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
INCHIAUX=IZZIWIAOVZOBLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121690
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121690
SCANS=3780
65.749496	10938.5
107.0923	11193.650391
108.0215	6770593.0
108.030701	577815.3125
108.034798	242914.703125
152.011398	2719996.0
152.026703	146146.40625
152.0327	87812.140625
167.034897	1205408.0
167.052597	57724.539062
173.331299	11153.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121692
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methoxysalicylic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
INCHIAUX=IZZIWIAOVZOBLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121692
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121692
SCANS=3781
70.997299	11905.320312
108.0215	6304830.0
108.030701	519390.59375
108.034698	217355.703125
152.011307	2484057.0
152.026596	136140.296875
152.0327	70821.453125
167.034897	1104298.0
167.052505	49701.539062
167.059006	32903.761719
184.595901	10154.389648
207.416	9616.80957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121694
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methoxysalicylic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
INCHIAUX=IZZIWIAOVZOBLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121694
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121694
SCANS=3782
63.492699	7833.25
108.0215	5579043.0
108.030602	462432.59375
108.034798	201996.40625
108.662598	8076.129883
110.616699	8323.370117
110.9347	9722.660156
138.185593	8702.549805
152.011398	2282920.0
152.026596	121713.203125
152.032806	72836.09375
167.035004	1029690.0
167.052597	53877.511719
173.495193	15439.330078
196.018097	8430.599609
200.175507	8557.280273
202.100906	216.429993
202.693802	8515.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121697
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methoxysalicylic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
INCHIAUX=IZZIWIAOVZOBLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121697
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121697
SCANS=3783
59.288898	7339.859863
61.483398	7545.680176
67.574303	6926.5
86.1903	7881.720215
108.0214	5037419.0
108.030701	489940.1875
108.034897	174458.5
110.934303	8565.629883
123.045403	8601.049805
138.929199	9484.849609
152.011307	2007213.0
152.026703	121717.601562
152.032898	62420.390625
167.034897	888251.6875
167.052597	46677.800781
167.059692	31812.019531
202.101501	228.210007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121699
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methoxysalicylic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
INCHIAUX=IZZIWIAOVZOBLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121699
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121699
SCANS=3784
59.0732	98965.632812
65.217201	93960.601562
66.787903	104609.898438
79.0196	134510.796875
92.010498	102085.5
100.156403	108390.296875
108.0215	24955060.0
108.030701	2005881.0
108.034698	848159.8125
109.059402	104790.703125
123.044998	710122.375
133.346893	116408.101562
144.569702	118759.898438
149.157501	130176.796875
152.011307	243644000.0
152.026596	12514370.0
152.0327	7871156.0
167.034897	34350552.0
167.052597	1492939.0
167.059402	1062026.0
168.017197	131671.90625
173.495193	155599.59375
174.829193	115514.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121701
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methoxysalicylic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
INCHIAUX=IZZIWIAOVZOBLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121701
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121701
SCANS=3785
70.269203	635778.8125
108.0215	58193232.0
108.030701	4758003.0
108.034698	2188069.0
111.133301	831967.3125
115.204697	671573.375
123.044998	2540429.0
152.011307	698176768.0
152.026596	36651768.0
152.032898	22764880.0
167.034805	2854751.0
202.101303	363.410004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121703
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methoxysalicylic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
INCHIAUX=IZZIWIAOVZOBLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121703
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121703
SCANS=3786
66.183998	1056684.0
69.279999	1234272.0
84.696404	1165522.0
108.0215	56595400.0
108.030602	5501148.0
123.045303	1646575.0
152.011307	646490176.0
152.026596	33019520.0
152.032898	21341650.0
167.034607	3216430.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121705
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methoxysalicylic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
INCHIAUX=IZZIWIAOVZOBLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121705
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121705
SCANS=3787
52.271801	932056.3125
56.262798	864335.0
76.174301	827935.125
83.003799	1041649.0
108.0215	28348790.0
111.536301	1093222.0
123.045502	1443972.0
152.011398	351868896.0
152.026794	19449500.0
152.032806	11026060.0
153.152603	922059.8125
167.035294	1621985.0
167.898407	876790.625
202.101501	263.470001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121708
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methoxysalicylic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
INCHIAUX=IZZIWIAOVZOBLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121708
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121708
SCANS=3788
50.947498	493038.3125
53.243198	582851.3125
53.507301	517114.6875
56.2672	562907.8125
83.292099	578625.8125
108.0215	13737550.0
108.030701	1157017.0
122.281097	620571.8125
147.270203	581369.6875
152.011307	175943808.0
152.026703	9417281.0
152.032806	5640239.0
166.0224	561571.875
167.035004	772377.5
173.517197	1267570.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121710
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methoxysalicylic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
INCHIAUX=IZZIWIAOVZOBLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121710
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121710
SCANS=3789
51.5448	44860.21875
58.512501	45484.441406
107.712097	606570.125
108.0214	236248000.0
108.166298	76767.65625
108.3321	647089.3125
123.044998	302972.0
151.494904	189651.5
152.011398	77222880.0
152.530396	213524.0
166.441299	79201.09375
167.034897	27902360.0
167.632401	59420.351562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121712
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methoxysalicylic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
INCHIAUX=IZZIWIAOVZOBLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121712
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121712
SCANS=3790
51.847698	351573.09375
58.3027	376618.1875
96.321999	364559.5
107.712799	1462622.0
108.0215	579805120.0
108.331703	1325437.0
123.045097	710122.8125
151.495895	416183.5
152.011398	196713408.0
152.529694	366449.5
167.034897	69202328.0
180.878494	339975.40625
201.289597	770770.8125
202.873001	879375.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121715
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methoxysalicylic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
INCHIAUX=IZZIWIAOVZOBLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121715
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121715
SCANS=3791
51.534698	586280.375
55.3223	581984.8125
70.954597	535446.3125
71.283401	583746.5
78.036201	527078.0
83.136002	666179.375
107.713203	1124829.0
108.021698	524720608.0
108.331596	1134137.0
138.257202	608369.375
152.011505	175036000.0
167.035004	67087400.0
167.051895	846390.3125
201.2892	1333202.0
202.872894	1683587.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121717
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methoxysalicylic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
INCHIAUX=IZZIWIAOVZOBLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121717
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121717
SCANS=3792
63.711102	1089246.0
69.767899	1031684.0
77.880997	1121848.0
108.021698	111355296.0
123.045097	4847538.0
128.969498	1075057.0
151.496094	1578085.0
152.011505	1184957056.0
152.529404	1674985.0
167.034698	1514919.0
172.556107	1160343.0
201.071396	1606576.0
201.289902	2222619.0
202.872894	2215545.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121720
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methoxysalicylic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
INCHIAUX=IZZIWIAOVZOBLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121720
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121720
SCANS=3793
66.239799	987637.125
84.439499	1042056.0
108.021599	110018200.0
123.045197	6553706.0
151.497101	2619820.0
152.011398	1181454976.0
152.528793	1936231.0
167.0354	1451739.0
170.633804	1084499.0
176.039505	998121.875
201.290298	3454728.0
202.872894	2483577.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121722
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methoxysalicylic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
INCHIAUX=IZZIWIAOVZOBLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121722
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121722
SCANS=3794
50.6287	1368854.0
52.5242	1373571.0
56.805698	1131701.0
69.089401	1303893.0
85.091202	1136253.0
87.524399	1119171.0
101.613998	1170536.0
108.021797	122596096.0
121.437698	1159548.0
123.044998	4301528.0
150.992706	1179003.0
152.011597	1349922048.0
152.529602	1403144.0
167.034195	1675896.0
183.2771	1233742.0
183.943207	1197645.0
201.071198	2900747.0
201.289093	1461091.0
202.873505	1632340.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121725
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methoxysalicylic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
INCHIAUX=IZZIWIAOVZOBLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121725
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121725
SCANS=3795
66.610397	1423446.0
73.955597	1386194.0
98.522003	1292628.0
108.021797	124551600.0
119.251297	1590040.0
123.045502	5579030.0
152.011597	1383699968.0
167.035202	1659987.0
170.136703	1409009.0
171.036407	1630899.0
199.9048	1342938.0
201.2883	2096652.0
202.872101	1420314.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121752
PEPMASS=173.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(-)-Shikimic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
INCHI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
INCHIAUX=JXOHGGNKMLTUBP-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121752
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121752
SCANS=3796
53.4492	9557.070312
55.0187	103127.796875
55.021999	16795.769531
57.034302	37278.128906
58.005798	35643.960938
59.013599	40359.488281
60.276001	9053.040039
65.039398	123592.203125
65.0438	20085.589844
67.0187	32528.509766
69.034302	50284.851562
71.013603	156438.09375
71.0186	24469.039062
71.050301	18042.730469
72.993202	20381.640625
73.029198	592868.875
73.034401	84785.796875
73.036903	29175.070312
75.0243	14077.169922
81.034401	108582.398438
83.014	13656.650391
83.050003	311741.59375
83.056297	40018.398438
85.029198	135662.796875
85.035599	17862.060547
87.016098	8402.509766
93.027	65278.910156
93.034401	2067136.0
93.041801	222482.90625
93.044998	68180.976562
96.021896	8812.419922
99.008499	173978.703125
99.044899	176675.40625
99.052902	16594.650391
99.827797	8793.429688
101.0243	28108.880859
109.029701	10934.540039
111.008698	255642.40625
111.017998	20999.699219
111.044998	548766.125
111.054604	45439.910156
113.025002	9388.469727
115.3144	7986.709961
129.019104	80601.007812
129.056198	13069.660156
137.024399	523186.5
137.037399	30221.220703
143.034897	80442.109375
154.998398	49046.050781
155.034897	194979.796875
173.009598	25313.820312
173.045502	348545.8125
202.101105	203.080002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121754
PEPMASS=173.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(-)-Shikimic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
INCHI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
INCHIAUX=JXOHGGNKMLTUBP-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121754
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121754
SCANS=3797
50.888302	8562.259766
51.833	7383.129883
52.488098	8251.669922
53.285801	7786.359863
55.0187	95886.523438
55.021999	15893.259766
57.034302	30358.029297
57.037399	15136.150391
57.927799	8291.730469
58.005798	30327.480469
59.013599	41410.539062
61.415199	8888.389648
65.039398	102413.296875
67.019203	16788.589844
67.022903	8545.379883
69.034401	38194.390625
71.013702	137115.0
71.0187	20972.939453
71.050301	18961.949219
72.993301	13412.290039
73.029198	509645.8125
73.034401	79130.117188
81.034401	89275.132812
81.040298	10747.419922
83.050003	241054.296875
83.056297	30438.490234
85.029198	111983.5
85.0355	12021.919922
93.026901	53275.148438
93.034401	1645157.0
93.041801	181476.90625
93.045097	55709.289062
99.008499	129461.296875
99.044998	157504.203125
101.0243	23868.460938
109.029999	16049.790039
111.008598	135262.0
111.044998	486422.0
111.054497	39178.269531
116.947601	17455.5
129.019302	70746.148438
137.024307	411811.59375
137.037506	24969.429688
143.034897	79220.507812
146.220093	12383.700195
146.240005	10905.55957
154.998596	28933.349609
155.034897	170338.09375
155.050095	9539.959961
173.010406	10063.469727
173.045502	291086.3125
173.082108	11058.660156
173.517593	18529.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121756
PEPMASS=173.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(-)-Shikimic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
INCHI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
INCHIAUX=JXOHGGNKMLTUBP-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121756
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121756
SCANS=3798
54.137798	9958.040039
55.0187	78699.726562
55.021999	14205.5
57.034199	37868.210938
58.005798	31437.150391
59.013599	38586.769531
63.7024	7940.379883
65.039398	91165.59375
67.019096	17719.830078
69.034302	41241.320312
71.013603	102929.101562
72.993202	16243.320312
73.029198	446026.6875
73.034401	64502.769531
73.105698	8562.610352
81.034401	75236.507812
81.040298	17593.810547
83.019699	7830.629883
83.050003	222877.0
83.056099	23752.119141
85.029198	95027.132812
85.0354	12319.299805
93.026802	48687.109375
93.034302	1542255.0
93.041801	159099.296875
93.044998	55119.328125
99.008499	129630.796875
99.044899	145572.0
99.052803	14715.280273
101.024399	15165.639648
111.008598	99131.140625
111.017899	19867.869141
111.044998	438484.5
111.054703	35209.53125
111.0821	8025.27002
113.024399	12399.799805
116.947601	17825.25
129.019196	63852.300781
137.024307	387346.0
137.037292	25390.109375
143.034805	76585.453125
154.998306	24645.089844
155.034805	150669.59375
173.009506	10561.040039
173.045502	249968.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121759
PEPMASS=173.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(-)-Shikimic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
INCHI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
INCHIAUX=JXOHGGNKMLTUBP-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121759
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121759
SCANS=3799
55.0187	63008.339844
57.034302	28789.779297
58.006001	16209.919922
59.013599	35848.898438
59.017101	17510.099609
65.039398	84711.867188
67.018997	10103.330078
69.034302	36189.238281
71.013603	97665.289062
71.018402	14414.169922
71.050201	13133.129883
73.029198	400880.3125
73.034401	58669.460938
74.7341	8524.0
81.034401	73739.28125
83.014099	10140.290039
83.050003	190977.59375
83.056099	23389.300781
85.029297	76699.90625
93.034401	1320885.0
93.041801	137073.40625
93.044998	44838.941406
99.008499	110160.601562
99.016403	12851.049805
99.044899	127319.296875
99.052902	16162.110352
101.024597	14383.900391
109.0299	11861.070312
111.008499	65279.011719
111.044998	389902.0
111.054398	31172.980469
116.946999	23219.330078
129.019104	58467.25
137.024399	344645.0
137.037598	22170.810547
143.034897	66165.34375
154.998993	10273.769531
155.034897	130344.101562
173.045502	210025.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121761
PEPMASS=173.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(-)-Shikimic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
INCHI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
INCHIAUX=JXOHGGNKMLTUBP-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121761
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121761
SCANS=3800
51.275101	8765.769531
53.070099	8901.820312
55.0187	47588.230469
55.0219	14993.339844
56.9431	7958.839844
57.0345	21201.480469
57.037498	10877.469727
58.005798	23760.140625
59.013699	25081.300781
65.039497	59902.628906
67.018898	10921.700195
69.034401	31769.890625
71.013603	75168.328125
71.050201	8236.519531
71.288101	8142.5
73.029297	373518.8125
73.034401	53678.679688
81.034302	62658.03125
83.050003	166731.5
83.056099	22866.960938
85.029297	72914.921875
93.034401	1168641.0
93.041801	127880.296875
93.045097	38764.730469
95.894096	9225.669922
96.7052	7675.649902
99.008598	102440.5
99.044899	105166.0
101.0243	9969.19043
111.008598	59429.820312
111.045097	337836.8125
111.054497	26943.019531
111.058899	13048.900391
111.0811	7773.850098
116.946999	24644.900391
123.907097	7498.029785
129.019394	49297.449219
129.055893	9990.719727
137.024399	309758.59375
137.037201	15145.870117
143.034805	55231.859375
153.768097	7536.879883
154.998596	12377.780273
155.034897	115267.5
173.045502	201577.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121763
PEPMASS=173.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(-)-Shikimic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
INCHI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
INCHIAUX=JXOHGGNKMLTUBP-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121763
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121763
SCANS=3801
50.902401	7753.209961
56.372002	7242.470215
73.029198	38562.128906
81.034599	16687.199219
83.049896	65642.34375
85.029404	25069.099609
93.034302	1413782.0
93.041801	150695.59375
93.044998	46634.460938
93.422302	7664.049805
99.0084	71159.65625
99.0448	101288.0
111.008598	126116.203125
111.044998	1434497.0
111.054497	122995.898438
111.0588	51076.910156
111.081902	23065.5
116.103699	8294.299805
116.260002	8090.279785
117.334099	8545.129883
129.019196	48238.609375
129.055801	13736.360352
137.024307	367520.3125
137.036804	20889.359375
143.034805	348837.09375
143.048294	21026.080078
144.942398	19395.589844
154.997894	23627.759766
155.034805	1240084.0
155.050598	60026.230469
155.0569	49489.03125
202.1017	261.970001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121765
PEPMASS=173.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(-)-Shikimic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
INCHI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
INCHIAUX=JXOHGGNKMLTUBP-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121765
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121765
SCANS=3802
51.419201	7729.700195
55.665401	8237.169922
73.029297	25060.380859
80.352997	9043.530273
81.034698	9651.150391
82.949997	7598.47998
83.050102	52323.671875
85.029503	19937.310547
89.5905	9672.139648
89.777199	9153.959961
93.034401	1083252.0
93.041801	118696.203125
93.044998	31993.599609
94.2966	8516.959961
99.008499	59364.191406
99.044899	70714.929688
111.008698	112719.601562
111.044998	1104357.0
111.054604	91974.632812
111.058899	37285.769531
111.0812	15737.299805
129.019104	37138.980469
129.055603	14091.879883
137.024399	280210.0
137.037704	23015.619141
143.034897	254457.09375
143.048401	16366.80957
144.942505	18715.320312
154.998398	19461.599609
155.034897	938355.3125
155.050598	50011.46875
155.057007	30937.349609
181.114197	8651.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121767
PEPMASS=173.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(-)-Shikimic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
INCHI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
INCHIAUX=JXOHGGNKMLTUBP-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121767
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121767
SCANS=3803
58.014702	8728.219727
60.539398	7981.299805
73.029404	26379.259766
83.050102	44683.371094
85.029198	27250.949219
86.504997	9352.419922
93.034401	986496.875
93.041801	103626.0
93.044998	31393.859375
99.008598	61356.871094
99.044899	72146.257812
111.008598	114414.796875
111.044998	1059069.0
111.054497	89148.429688
111.058899	40560.011719
111.081299	15399.379883
129.019394	33213.230469
129.029205	11643.330078
137.024307	252394.296875
137.036896	15674.860352
143.034897	253864.59375
143.048294	17533.929688
144.942505	21168.810547
154.997803	25454.550781
155.034897	901105.8125
155.050598	45676.480469
155.0569	29909.859375
173.496902	12201.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121770
PEPMASS=173.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(-)-Shikimic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
INCHI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
INCHIAUX=JXOHGGNKMLTUBP-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121770
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121770
SCANS=3804
55.0187	72712.9375
57.034302	26825.570312
58.005798	31758.769531
59.013599	31675.929688
59.818901	3226.179932
65.039398	75059.4375
67.019096	7236.799805
69.034401	37894.328125
71.013603	73468.976562
71.049896	11001.05957
72.992996	4516.870117
73.029198	358511.40625
75.023903	9276.55957
76.969803	79795.84375
81.034302	63717.621094
83.013496	4656.830078
83.050003	171430.5
85.029198	53549.230469
93.034302	1084297.0
93.2827	3738.110107
94.9804	24806.220703
96.0214	4832.009766
99.0084	78052.289062
99.0448	87705.46875
101.024399	9116.129883
109.029701	7922.339844
111.044998	255633.296875
111.081596	7663.02002
113.024399	5288.75
129.019196	35331.0
129.055801	7099.25
137.024307	209428.59375
143.034805	32087.259766
153.164001	4084.290039
154.947296	634560.375
155.034897	65224.738281
155.946503	5424.779785
172.957703	55437.238281
173.045395	103046.101562
173.082703	4102.490234
190.103394	3732.330078
201.069901	4790.810059
201.2892	8316.299805
202.873596	9172.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121772
PEPMASS=173.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(-)-Shikimic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
INCHI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
INCHIAUX=JXOHGGNKMLTUBP-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121772
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121772
SCANS=3805
50.740299	3847.27002
55.019001	3965.030029
59.105099	3910.47998
65.039597	4571.100098
71.013901	6536.509766
73.029404	90767.15625
79.207497	3595.26001
81.034401	16688.980469
83.014	3692.77002
83.050102	57777.039062
85.029404	46723.519531
92.787598	5117.509766
93.0345	2902349.0
93.282303	6229.72998
96.021698	4126.549805
99.008598	176004.5
99.044998	129737.5
101.024101	7773.620117
101.0606	11076.860352
109.0289	7644.859863
110.723198	4967.040039
111.045197	2749189.0
111.3685	4982.160156
127.040298	4902.390137
129.019394	102859.203125
129.055801	33162.039062
137.024506	677712.3125
143.034897	772254.1875
154.503998	5269.040039
154.947495	143508.0
155.035095	2866780.0
155.568604	5740.52002
157.341095	3648.159912
172.959503	4514.620117
183.5121	3464.300049
201.071899	4556.049805
201.288406	10547.429688
202.872696	10357.040039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121774
PEPMASS=173.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(-)-Shikimic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
INCHI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
INCHIAUX=JXOHGGNKMLTUBP-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121774
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121774
SCANS=3806
54.498299	10723.429688
71.014	20074.410156
73.029404	415327.09375
81.0345	56759.101562
83.013901	17783.230469
83.050201	235441.59375
85.029503	171978.203125
92.786903	14443.099609
93.0345	11109550.0
93.2826	16314.200195
99.008598	658459.1875
99.044998	576834.625
101.0243	27015.759766
101.060799	46288.019531
109.029602	13931.980469
110.722702	19614.080078
111.045197	10652620.0
111.368401	17551.789062
127.040497	19878.179688
129.019501	386035.6875
129.055801	141919.796875
137.024506	2672973.0
137.468704	14229.480469
143.035004	3058890.0
154.502899	15747.080078
154.947296	48720.871094
155.035095	11204230.0
155.569	17675.210938
173.201797	12039.089844
173.505905	20513.439453
174.048401	24368.669922
190.056	12549.330078
201.288101	18870.369141
202.874893	17568.699219
205.321594	11743.55957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121777
PEPMASS=173.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(-)-Shikimic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
INCHI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
INCHIAUX=JXOHGGNKMLTUBP-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121777
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121777
SCANS=3807
68.744598	56643.0
73.029404	659132.875
81.033897	77581.890625
83.050102	323339.8125
85.029503	335729.1875
89.653702	72840.726562
90.684097	67629.796875
93.0345	20815590.0
99.008598	1085571.0
99.044998	796452.1875
111.045197	20109840.0
129.019501	675071.1875
129.055893	269577.8125
137.024506	4915262.0
143.034897	5621056.0
155.035095	22785020.0
166.903397	80865.1875
201.071106	105902.203125
201.290894	198916.0
202.871597	231615.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121779
PEPMASS=173.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(-)-Shikimic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
INCHI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
INCHIAUX=JXOHGGNKMLTUBP-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121779
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121779
SCANS=3808
73.029404	249559.09375
83.050003	257748.703125
93.034401	10020950.0
99.008499	497490.5
99.044998	386652.8125
99.611397	89208.953125
111.045097	10158570.0
129.019501	466665.6875
129.055801	196793.59375
137.013901	115034.601562
137.024307	2271265.0
143.034897	2978480.0
154.948196	158574.90625
155.035004	11512400.0
201.071701	133602.0
201.284698	144234.90625
202.877197	140895.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121781
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isocitric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(C(=O)O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
INCHIAUX=ODBLHEXUDAPZAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121781
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121781
SCANS=3809
50.2337	8008.790039
55.0187	92747.796875
55.022099	16460.560547
56.9175	7360.120117
57.034401	592864.625
57.037998	114457.203125
62.935902	7986.560059
66.261299	8055.819824
67.0187	491807.5
67.0233	73762.296875
68.130997	7926.799805
72.9879	114972.398438
72.992897	3368526.0
72.9981	483340.8125
73.000603	139462.296875
73.0242	142762.09375
73.029297	4130360.0
73.034401	599163.8125
73.036903	161446.796875
78.093903	7862.97998
83.013702	234725.796875
83.019997	30543.150391
85.022903	142380.203125
85.029297	4288255.0
85.035797	513837.09375
85.038803	161695.59375
99.008598	617291.8125
99.016701	61600.21875
101.0242	461828.1875
101.032501	44877.160156
103.039902	173706.90625
111.008698	11928280.0
111.018303	998062.625
111.0224	441047.09375
117.019302	2892349.0
117.029701	218733.203125
117.033997	102672.703125
129.019394	1669757.0
129.031403	109911.898438
129.036407	59865.929688
147.029999	83718.976562
154.998596	2308363.0
155.014099	126194.203125
155.020706	78355.039062
173.009293	3834475.0
173.027695	176800.703125
173.035095	120886.703125
191.019806	2612715.0
191.040802	114683.203125
191.049896	82131.421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121783
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isocitric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(C(=O)O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
INCHIAUX=ODBLHEXUDAPZAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121783
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121783
SCANS=3810
57.034302	1175382.0
57.037899	249729.703125
57.443501	103731.601562
62.663898	106583.601562
67.0187	932556.625
67.364799	109619.601562
72.992897	6786035.0
72.9981	988547.6875
73.029297	8710979.0
73.034401	1241714.0
77.318901	130595.601562
78.175301	109416.0
83.013702	538687.875
83.019203	232905.296875
85.029198	8985913.0
85.035698	1053121.0
85.038803	339938.90625
99.008499	1441934.0
101.0243	832234.3125
103.040298	261371.40625
111.008598	24753030.0
111.018303	2054612.0
111.0224	835213.8125
117.019302	5965775.0
117.029198	357308.90625
117.034401	216453.90625
129.019196	3291291.0
129.031097	270148.90625
135.120102	103145.796875
138.5215	111019.898438
147.030304	214796.296875
150.374405	119806.601562
154.998398	5308092.0
155.014099	268702.40625
173.009201	8017431.0
173.0271	382047.5
191.019608	5352780.0
191.040894	263854.8125
201.983597	228103.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121786
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isocitric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(C(=O)O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
INCHIAUX=ODBLHEXUDAPZAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121786
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121786
SCANS=3811
55.018902	162557.59375
57.034401	856519.5
60.998199	125113.5
67.0187	573169.625
72.992897	4681947.0
72.9981	733718.8125
73.029297	5960399.0
73.034401	838883.5
78.903099	129018.296875
83.014	220732.203125
85.029297	6166665.0
85.035797	781685.875
97.963898	146500.0
98.371201	131522.703125
99.008499	955561.875
101.0243	666980.875
103.0401	243358.296875
103.308502	129831.796875
110.635101	140693.796875
111.008698	18430290.0
111.018303	1437795.0
111.022499	748797.3125
117.019302	4040058.0
117.029503	294013.40625
129.019302	2429503.0
154.998505	3852476.0
173.009293	6515696.0
173.027405	256981.09375
173.517395	648564.6875
175.2155	141095.296875
191.019699	4648722.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121788
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isocitric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(C(=O)O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
INCHIAUX=ODBLHEXUDAPZAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121788
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121788
SCANS=3812
52.324699	102766.101562
57.034401	679437.375
61.220001	92493.65625
67.0187	472333.90625
72.992897	3239654.0
72.9981	481989.0
73.029297	4090909.0
73.034401	566472.3125
77.706398	83681.65625
83.013496	318746.1875
85.029297	4794848.0
85.035797	560450.3125
99.008499	639213.0
101.0242	468398.09375
103.040298	210627.09375
111.008598	13967700.0
111.018303	1153925.0
111.0224	483678.6875
117.019302	3169181.0
117.029198	236090.0
125.603996	108185.5
129.019302	2106959.0
129.031006	138165.296875
149.669601	120391.101562
154.998505	3120051.0
173.009201	5738362.0
173.026993	288022.1875
173.518005	392368.09375
191.019608	3456924.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121790
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isocitric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(C(=O)O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
INCHIAUX=ODBLHEXUDAPZAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121790
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121790
SCANS=3813
57.034302	395406.09375
57.037701	90340.6875
57.753502	61598.839844
60.964802	57744.128906
62.411098	63602.550781
66.935799	76312.203125
67.0187	295134.59375
72.992897	2025765.0
72.998001	316640.59375
73.029198	2331736.0
73.034401	307814.90625
77.943298	70685.9375
83.014099	139030.296875
85.029198	2492443.0
85.035698	281924.59375
91.696503	65388.179688
93.072502	56900.921875
94.4702	60452.5
99.0084	344392.0
101.024101	227193.59375
102.949203	70371.796875
103.040398	131421.296875
107.665298	59877.308594
111.008598	8483779.0
111.018204	688005.8125
111.0224	299242.09375
117.019203	1869076.0
117.029297	140796.40625
122.186401	68984.523438
125.106499	63280.019531
129.019196	1167735.0
147.030304	65222.441406
154.998398	1713803.0
173.009094	2977929.0
173.026901	151138.0
173.5168	144199.796875
191.019608	2056258.0
202.101395	270.570007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121793
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isocitric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(C(=O)O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
INCHIAUX=ODBLHEXUDAPZAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121793
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121793
SCANS=3814
53.7616	22153.210938
63.7897	21739.279297
71.871696	29047.789062
85.029297	161278.0
111.008598	5242399.0
111.018204	439147.1875
111.0224	181073.296875
117.019302	110260.0
117.027702	26244.470703
129.019196	430402.90625
154.998398	1126807.0
155.013901	70513.039062
159.169907	23866.880859
167.779099	23598.330078
173.009003	21364810.0
173.027298	1007569.0
173.034897	678606.625
202.102097	343.630005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121795
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isocitric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(C(=O)O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
INCHIAUX=ODBLHEXUDAPZAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121795
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121795
SCANS=3815
85.029404	199830.09375
111.008598	6754264.0
111.018204	557821.8125
111.022499	241868.796875
117.019302	146323.703125
117.4077	36934.019531
129.019196	561761.625
129.031006	52464.171875
146.487	29327.25
154.087402	36348.550781
154.998398	1475736.0
155.014008	91361.296875
165.132401	34434.089844
170.521393	30188.089844
173.009094	27397120.0
173.027206	1313729.0
173.034897	914465.625
173.519608	69672.1875
202.101898	280.950012
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121797
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isocitric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(C(=O)O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
INCHIAUX=ODBLHEXUDAPZAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121797
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121797
SCANS=3816
66.156303	39317.691406
85.029297	141854.296875
111.008598	5961219.0
111.018204	472728.5
111.0224	215035.59375
115.607399	45222.78125
117.019203	135207.796875
127.551399	43323.0
129.019104	416413.90625
154.998398	1419891.0
173.009094	24753530.0
173.027298	1117501.0
173.034897	818491.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121799
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isocitric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(C(=O)O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
INCHIAUX=ODBLHEXUDAPZAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121799
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121799
SCANS=3817
55.990898	33313.039062
57.802799	41130.628906
76.204002	35509.679688
85.029297	102622.5
99.553299	34733.140625
111.008598	3871032.0
111.018097	310533.09375
111.022499	153684.703125
117.019501	94944.609375
128.242294	40800.78125
129.019302	363776.8125
148.307907	34399.019531
150.873093	33297.160156
153.323593	35032.628906
154.998398	907634.1875
173.009094	13817160.0
173.027298	666705.875
173.035004	453464.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121801
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=isocitric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(C(=O)O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
INCHIAUX=ODBLHEXUDAPZAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121801
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121801
SCANS=3818
53.767502	8444.509766
65.875801	7966.600098
85.029404	46096.300781
85.035599	14833.080078
85.3265	8479.769531
107.434601	8105.620117
111.008598	1518867.0
111.018204	124372.0
111.0224	56099.859375
117.019096	41251.550781
117.752701	8404.679688
129.019196	130574.898438
146.938797	17270.910156
154.998398	332188.6875
164.180801	8080.189941
173.009094	5542627.0
173.027298	256740.5
173.034897	184518.296875
202.101105	276.540009
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121803
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=LZ5235000 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Na+]
INCHI=InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1
INCHIAUX=UPMFZISCCZSDND-JJKGCWMISA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121803
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121803
SCANS=3819
55.0191	123759.703125
57.034302	1318666.0
59.013599	4025087.0
59.017399	767694.5
71.013603	1836486.0
71.0186	281931.6875
72.992798	318050.5
73.029503	110051.203125
75.008499	14405200.0
75.013901	2004481.0
75.016502	548495.625
80.602699	83065.179688
85.029198	1138883.0
85.0355	147375.0
87.008499	2013023.0
89.0243	273131.0
99.008499	3212155.0
99.016701	354682.0
101.024498	257492.0
129.019196	7020296.0
129.031097	479767.09375
159.029602	464125.59375
171.662598	89875.429688
177.040207	656782.125
177.509705	89757.257812
181.858704	88468.976562
195.050995	14973270.0
195.072906	636995.125
195.081894	491245.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121805
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=LZ5235000 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Na+]
INCHI=InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1
INCHIAUX=UPMFZISCCZSDND-JJKGCWMISA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121805
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121805
SCANS=3820
53.125801	129492.398438
55.019199	149786.0
57.034302	1137101.0
57.037998	242183.09375
59.013599	4226224.0
59.017399	783312.125
71.013603	2062966.0
71.0186	369277.1875
72.992897	338730.6875
72.997101	144037.203125
75.003098	445189.40625
75.008499	14234510.0
75.013901	1956057.0
75.016502	558498.3125
85.029297	1024990.0
87.008499	1757908.0
89.024597	204465.203125
99.008499	3083578.0
99.016701	302399.6875
101.024498	334966.8125
129.019196	6821374.0
129.030899	484412.0
159.0298	486076.5
177.0401	678018.1875
195.051102	14539750.0
195.072998	582415.625
195.082199	479170.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121807
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=LZ5235000 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Na+]
INCHI=InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1
INCHIAUX=UPMFZISCCZSDND-JJKGCWMISA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121807
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121807
SCANS=3821
55.0191	128524.703125
57.034302	1148926.0
57.037899	239411.40625
59.013599	3596641.0
59.017399	668468.8125
69.402802	119982.0
71.013603	1906804.0
71.018501	223876.09375
72.992897	407626.3125
73.029297	117059.5
75.008499	13330360.0
75.013901	1838952.0
75.016502	500637.3125
82.891296	123934.0
85.029198	1002260.0
85.0354	266396.1875
87.008499	1695990.0
89.024399	320487.3125
91.163101	138917.203125
99.008499	2903179.0
99.016602	287750.8125
101.0242	202714.796875
129.019196	6749862.0
129.030807	413370.3125
159.029694	414877.90625
177.040298	640671.3125
193.956894	104248.601562
195.050995	14282460.0
195.072906	617007.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121808
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=LZ5235000 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Na+]
INCHI=InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1
INCHIAUX=UPMFZISCCZSDND-JJKGCWMISA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121808
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121808
SCANS=3822
55.019001	211985.296875
57.034401	842533.3125
59.013599	2951652.0
59.017399	544291.125
61.5495	101051.203125
69.0448	128398.296875
71.013603	1519946.0
71.0187	272704.0
72.993202	272706.3125
75.003197	346215.6875
75.008499	10515320.0
75.013901	1497454.0
75.016403	352573.1875
79.512901	103710.398438
85.029198	871485.8125
85.0354	213451.0
87.008499	1225640.0
89.024597	198413.40625
91.160896	101365.796875
99.008499	2193657.0
99.291496	121155.898438
101.0243	262704.59375
129.019196	5031341.0
129.031006	365928.1875
151.151703	98379.398438
159.030304	319831.0
177.040405	389330.40625
195.050995	10458120.0
195.072906	434897.6875
202.101196	256.549988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121810
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=LZ5235000 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Na+]
INCHI=InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1
INCHIAUX=UPMFZISCCZSDND-JJKGCWMISA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121810
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121810
SCANS=3823
55.019001	96499.15625
57.034302	598572.625
59.013599	1692574.0
59.017399	326557.8125
71.013603	784850.125
72.993103	212794.5
72.997299	127831.0
75.008499	6672542.0
75.013901	949514.375
75.016502	238818.40625
85.029297	469985.6875
87.008499	1011314.0
87.015198	172265.796875
89.024696	151090.703125
99.008499	1428619.0
101.024696	105500.0
105.172203	78645.3125
112.939201	75117.90625
129.019196	3550380.0
129.030899	198231.59375
159.0298	243266.5
173.494797	142975.796875
177.040604	374463.09375
195.050995	7376778.0
195.072906	332348.09375
196.283798	77098.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121812
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=LZ5235000 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Na+]
INCHI=InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1
INCHIAUX=UPMFZISCCZSDND-JJKGCWMISA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121812
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121812
SCANS=3824
51.107899	60070.078125
55.019001	75524.523438
57.034302	1600250.0
57.037899	266294.8125
57.352501	63569.96875
59.013901	124092.296875
67.411598	54793.449219
69.034599	76401.75
70.962898	59313.339844
71.013603	445097.5
75.008499	2124732.0
75.013901	266319.1875
83.013702	69877.203125
85.029198	1554795.0
85.035797	207405.796875
87.008499	1082915.0
97.0299	103509.796875
99.008499	3445765.0
99.016602	347628.1875
101.024399	97099.078125
111.008499	439357.09375
113.024498	103153.5
129.019104	39837900.0
129.031006	2654821.0
129.036194	1378145.0
129.4729	58285.859375
137.076996	59544.078125
141.019196	440881.90625
159.029694	2173016.0
177.040298	2820280.0
202.112793	83513.476562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121814
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=LZ5235000 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Na+]
INCHI=InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1
INCHIAUX=UPMFZISCCZSDND-JJKGCWMISA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121814
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121814
SCANS=3825
57.034401	915159.8125
60.892502	112109.0
69.351402	109921.703125
71.013802	323003.1875
71.017998	172279.59375
75.008499	1295693.0
75.013603	163621.0
85.029297	873684.5
87.008499	512215.3125
99.008499	2086864.0
99.016502	215619.203125
108.7481	100730.0
111.0093	250274.5
129.019196	25598450.0
129.031006	1730665.0
129.036301	948442.8125
133.312607	114587.203125
141.020294	233430.296875
159.029694	1470693.0
160.556305	101659.703125
177.040298	1923920.0
202.101593	269.899994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121816
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=LZ5235000 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Na+]
INCHI=InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1
INCHIAUX=UPMFZISCCZSDND-JJKGCWMISA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121816
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121816
SCANS=3826
55.379902	64673.859375
57.034302	284590.3125
59.013699	69225.296875
69.9002	69133.476562
73.9879	73878.117188
75.008499	658311.125
85.029297	399027.90625
87.008499	310941.90625
93.737099	70760.171875
99.008499	1106566.0
111.009003	135450.203125
114.3937	69442.226562
129.019196	12173590.0
129.031006	797074.625
129.036301	459907.5
141.020401	157154.203125
159.0298	691037.875
172.624695	71939.90625
173.517899	375427.40625
175.242706	72562.742188
177.040298	1080708.0
202.102005	536.609985
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121818
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=LZ5235000 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Na+]
INCHI=InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1
INCHIAUX=UPMFZISCCZSDND-JJKGCWMISA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121818
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121818
SCANS=3827
57.0345	71628.898438
71.013901	50075.878906
75.008499	167840.09375
85.029602	84594.296875
87.008499	99613.65625
99.008598	276522.59375
102.922096	28023.710938
111.008797	56972.378906
121.710503	37271.859375
129.019196	3710860.0
129.031097	260903.5
129.036194	113816.601562
131.175598	31497.300781
141.020401	45235.441406
159.0298	225978.90625
177.040298	342572.8125
202.101395	439.549988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121820
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=LZ5235000 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Na+]
INCHI=InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1
INCHIAUX=UPMFZISCCZSDND-JJKGCWMISA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121820
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121820
SCANS=3828
55.361801	27439.800781
57.034401	139018.5
59.013599	45689.449219
71.013802	91304.851562
75.008499	1015938.0
85.024498	26658.890625
85.029297	356245.1875
87.008499	541995.625
89.0243	85440.007812
97.029198	64299.949219
99.008499	1874231.0
101.023903	31937.730469
111.008797	197620.703125
129.019302	19151360.0
130.022995	39182.769531
131.034805	32020.089844
141.019104	190245.40625
159.029907	1560652.0
176.895294	589804.375
177.040298	2551916.0
177.895401	65819.71875
179.440598	30299.789062
194.905807	353834.0
195.905899	51096.878906
201.070801	35630.351562
201.292007	55277.839844
202.870102	53769.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121822
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=LZ5235000 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Na+]
INCHI=InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1
INCHIAUX=UPMFZISCCZSDND-JJKGCWMISA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121822
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121822
SCANS=3829
51.8134	26523.949219
57.034599	157333.59375
59.013802	41371.160156
69.724701	27210.259766
71.013702	103763.796875
75.008698	999126.1875
85.029404	326821.3125
87.008698	482015.0
89.0243	66902.101562
97.029503	31393.779297
99.008598	1845345.0
101.024002	43125.261719
103.880402	26379.660156
111.008904	148926.90625
113.024696	34780.179688
129.019394	17862440.0
130.022995	37113.769531
141.019302	191020.5
149.045395	54886.910156
159.029999	1481002.0
176.895203	579703.625
177.040405	2400138.0
177.894699	60179.261719
194.905807	404875.1875
195.906494	45029.570312
201.070297	38987.378906
202.873398	35338.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121824
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=LZ5235000 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Na+]
INCHI=InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1
INCHIAUX=UPMFZISCCZSDND-JJKGCWMISA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121824
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121824
SCANS=3830
57.034698	142653.5
71.013702	107084.101562
75.008698	1109857.0
85.029404	309672.3125
87.008698	434783.09375
89.0243	52755.121094
93.181999	32432.529297
97.029297	41145.039062
99.008598	1720534.0
101.024399	72815.726562
111.008797	169467.90625
113.024803	37735.101562
128.616806	33832.210938
129.019394	18214130.0
129.423294	38027.890625
130.0215	33336.019531
130.993103	33257.0
141.019302	221178.796875
159.029999	1530200.0
167.741592	30498.710938
176.895203	709492.125
177.040405	2480333.0
177.894699	67665.28125
194.905807	383555.09375
195.905899	32444.539062
201.291794	78921.203125
202.871399	68015.171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121826
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=LZ5235000 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Na+]
INCHI=InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1
INCHIAUX=UPMFZISCCZSDND-JJKGCWMISA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121826
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121826
SCANS=3831
57.034599	155185.0
71.013802	86529.867188
75.008698	1035553.0
85.029404	342744.8125
87.008598	454788.3125
89.0243	48935.308594
97.029404	44417.398438
99.008598	1618207.0
101.0243	73291.828125
111.008904	151669.90625
113.024498	32374.820312
128.617004	52340.539062
129.019394	16914050.0
141.019394	194568.796875
159.029999	1393082.0
159.044998	74071.210938
176.895294	646965.875
177.040405	2331162.0
177.894608	58955.679688
194.905807	366830.3125
195.906693	41988.75
201.289597	80334.320312
202.872696	114928.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121828
PEPMASS=195.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=LZ5235000 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Na+]
INCHI=InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1
INCHIAUX=UPMFZISCCZSDND-JJKGCWMISA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121828
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121828
SCANS=3832
57.034599	137895.703125
69.033997	40364.898438
71.013603	80019.726562
75.008598	972832.0
85.029297	315408.0
87.002998	40076.488281
87.008598	496145.40625
89.0243	75433.328125
97.028999	46171.210938
99.008499	1539649.0
101.024002	57873.371094
111.008698	163854.203125
128.616501	48038.671875
129.019394	16956380.0
129.423996	57869.460938
130.992706	37609.78125
141.019196	207337.5
149.045197	33735.578125
159.029999	1335031.0
176.895203	645557.8125
177.040405	2222654.0
177.895004	89570.59375
194.905899	453300.5
195.905594	55571.378906
201.070801	42453.929688
201.289703	84666.929688
202.872604	88478.226562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121830
PEPMASS=222.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Aceyl-L-tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121830
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121830
SCANS=3833
58.029598	10438730.0
58.033298	1995845.0
58.831299	134024.796875
70.029602	1912271.0
71.3563	147158.796875
72.008797	1251973.0
74.024399	812516.8125
93.034401	1575358.0
98.358704	153426.203125
102.989197	143497.203125
106.042297	874828.3125
107.050102	10191780.0
107.059097	858842.3125
116.035301	247877.796875
119.050003	7760809.0
119.060799	595900.125
134.061996	244212.09375
136.076508	588198.3125
142.106903	166181.40625
149.725403	155407.40625
163.039993	7476863.0
163.056595	339797.5
178.087402	7624858.0
178.105804	334004.3125
180.066498	40537872.0
180.086395	1840075.0
180.094498	1173890.0
222.077194	18473380.0
222.115799	572072.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121832
PEPMASS=222.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Aceyl-L-tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121832
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121832
SCANS=3834
57.034698	15277.509766
58.0261	177238.796875
58.029598	5326674.0
58.033298	1003617.0
58.035099	231344.09375
70.029602	865053.6875
70.0345	122258.203125
72.008797	636147.8125
72.013901	84301.492188
72.045303	80728.007812
74.024498	499411.1875
74.0298	62658.628906
84.045799	24571.689453
93.034401	747721.1875
93.041801	65118.839844
98.024597	85095.976562
106.042198	396895.90625
106.051201	33652.949219
107.050102	4215816.0
107.059196	338975.1875
107.063004	150049.296875
108.740997	11416.650391
115.027901	13050.879883
116.035103	156256.796875
119.050003	3550797.0
119.060799	244524.703125
119.065102	123415.601562
123.044998	36185.78125
133.054199	23789.609375
134.061005	116360.203125
136.076797	261155.40625
149.061005	39217.398438
161.061096	23112.910156
162.056	54522.191406
163.039993	3076684.0
163.056793	147349.203125
163.063797	98609.578125
173.5186	25972.369141
176.072403	21568.470703
178.087402	2731180.0
178.106598	116602.296875
178.114197	82490.03125
180.066498	15305130.0
180.086197	613811.375
180.094604	480659.3125
222.077194	7033837.0
222.104095	226210.09375
222.115707	204768.09375
231.999893	11675.05957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121834
PEPMASS=222.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Aceyl-L-tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121834
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121834
SCANS=3835
58.0261	184948.5
58.029598	5490585.0
58.033199	1067324.0
58.035099	236503.296875
70.029503	882912.0
70.034401	132865.796875
72.008797	699267.625
72.013901	104556.5
72.045197	86773.132812
72.050301	24207.699219
74.024498	479976.0
74.0298	64529.421875
84.045502	28116.419922
93.034302	760191.6875
93.041702	77131.046875
97.576302	13866.320312
98.024498	73778.898438
106.042198	480791.40625
106.055397	21990.730469
107.050003	4458073.0
107.059097	377510.3125
107.063004	156373.796875
115.027702	18882.279297
116.035103	145708.296875
119.050003	3586109.0
119.060699	263295.59375
119.065201	123320.0
123.045097	61874.621094
132.045898	14347.870117
133.054001	32969.238281
134.061005	112321.601562
135.045197	18020.5
136.076599	217846.0
149.060593	48733.441406
161.060593	19955.839844
162.055801	57853.878906
163.039902	3101307.0
163.056702	147993.09375
163.063599	105832.703125
176.071503	38847.941406
178.087296	2841042.0
178.106506	119284.296875
178.114197	99789.632812
180.066406	16417730.0
180.086197	698642.1875
180.094498	493398.90625
222.077103	7437403.0
222.104004	250503.796875
222.115707	211747.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121836
PEPMASS=222.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Aceyl-L-tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121836
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121836
SCANS=3836
57.034599	12526.849609
58.0261	127708.703125
58.029598	3846638.0
58.033298	766592.625
58.035099	164818.5
64.680298	12411.759766
70.029602	667055.5
70.0345	101442.203125
72.008797	500559.8125
72.013901	70456.296875
72.045097	61676.539062
74.024498	354324.8125
74.0298	48866.980469
79.158897	10667.480469
84.0457	13854.44043
93.034302	520340.1875
93.041801	54444.339844
94.399101	9617.910156
98.024597	61319.039062
106.042198	290125.5
107.050003	3259047.0
107.059196	276060.0
107.063004	119963.796875
115.027702	20806.140625
116.035103	106896.0
119.050003	2445634.0
119.060799	172604.90625
119.065201	87090.070312
123.045197	44216.949219
133.054306	20625.660156
134.061005	66291.46875
136.076797	179043.796875
149.060593	30046.300781
161.0616	25325.919922
162.056396	38256.628906
163.039993	2311265.0
163.056702	112962.398438
163.063705	77995.429688
176.072006	23532.029297
178.087296	2152260.0
178.106598	94272.21875
178.114304	72535.023438
180.066406	11978190.0
180.086304	509042.0
180.094604	365921.8125
222.077194	5486735.0
222.104095	181837.703125
222.115799	163468.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121838
PEPMASS=222.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Aceyl-L-tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121838
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121838
SCANS=3837
50.355499	182016.90625
51.345402	169950.59375
57.8022	166098.5
58.029598	5576702.0
58.033298	1101515.0
70.029503	855629.875
72.008797	722583.625
74.024498	487690.3125
74.028603	232725.0
81.682297	166504.40625
93.034103	651875.375
106.042099	498224.09375
107.050003	4705714.0
107.058998	440188.0
110.928001	171998.5
116.0354	251872.203125
116.741699	166653.703125
119.050003	3602373.0
121.3022	186155.40625
136.077606	169549.0
163.039902	3260758.0
173.518295	907160.125
178.087296	3453276.0
180.066498	20781400.0
180.094299	659748.0
215.755707	180767.59375
220.3004	186916.796875
222.077194	9280622.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121841
PEPMASS=222.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Aceyl-L-tyrosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121841
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121841
SCANS=3838
70.0299	184107.40625
72.045403	132906.40625
74.024498	923153.6875
74.029602	239141.09375
98.024902	170645.5
106.300797	106190.601562
107.050102	3221251.0
107.058701	213266.796875
116.035202	356697.5
119.050102	400470.0
144.080505	114654.5
163.039902	4756224.0
163.056396	296598.0
173.493301	220300.203125
178.087296	8128512.0
178.105896	326557.5
180.066406	135205792.0
180.086304	5599375.0
180.094498	4019079.0
182.032806	119178.398438
222.076401	183272.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121842
PEPMASS=222.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Aceyl-L-tyrosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121842
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121842
SCANS=3839
61.973099	14214.450195
70.0298	44567.089844
72.009598	21255.189453
72.045601	32100.419922
74.024498	384742.3125
74.0298	52367.601562
83.098297	15298.490234
93.034401	52502.609375
98.024696	67290.476562
106.042603	36037.140625
107.050102	1240334.0
107.059196	103304.398438
113.749298	18060.789062
116.035103	123547.203125
119.050102	165301.796875
136.077393	22337.589844
163.039993	1738287.0
163.056503	83277.59375
163.063904	52154.261719
173.498001	40164.171875
178.087402	3108700.0
178.106506	135963.5
178.114502	93307.023438
180.066406	46929928.0
180.086304	1947573.0
180.094498	1385733.0
180.782394	35342.398438
222.077194	9774867.0
222.104202	311428.8125
222.115799	268259.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121844
PEPMASS=222.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Aceyl-L-tyrosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121844
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121844
SCANS=3840
70.0298	25033.210938
70.033401	9134.509766
72.009903	12923.389648
72.045601	20953.480469
74.024498	198405.0
74.0299	26866.720703
93.034897	15018.950195
97.6707	9409.150391
98.024597	33482.039062
106.042603	20293.929688
107.050102	658278.375
107.059196	57399.179688
116.035103	72177.78125
119.050102	66400.609375
163.039993	912808.625
163.056595	43732.699219
163.063995	31868.089844
178.087402	1697326.0
178.106506	76112.21875
178.114197	52940.839844
180.066406	25641150.0
180.086304	1082773.0
180.094498	769597.375
180.217697	31489.669922
202.101593	279.839996
222.077301	1888061.0
222.115707	56468.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121846
PEPMASS=222.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Aceyl-L-tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121846
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121846
SCANS=3841
51.778801	4128.490234
52.962101	3518.060059
54.280701	3717.679932
56.876801	3238.100098
58.029701	523041.59375
59.013699	40871.660156
70.029701	99241.40625
72.009003	56905.378906
72.045502	7794.339844
74.024597	38779.378906
79.846901	3842.27002
86.401299	3395.389893
92.995598	5723.850098
93.034401	64668.730469
98.024803	5423.22998
106.042397	50577.539062
107.050201	396117.59375
116.035301	26901.439453
119.050102	292998.40625
132.960403	5268.629883
134.061096	7563.839844
136.076508	20634.429688
139.299194	4149.859863
146.587997	3523.48999
162.056396	6046.689941
163.0401	259458.40625
176.071793	4985.029785
177.968307	11711.169922
178.087296	281237.5
180.066498	1707112.0
181.070404	8061.109863
222.077103	620785.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121848
PEPMASS=222.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Aceyl-L-tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121848
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121848
SCANS=3842
58.0298	618768.6875
59.013699	37857.03125
70.0298	114185.101562
72.009003	78687.296875
72.045303	13975.389648
74.024696	45415.839844
93.0345	70666.953125
96.1045	4950.919922
98.024902	8534.679688
100.351196	5769.129883
106.042503	66205.242188
107.050301	505742.8125
116.0354	39135.609375
119.050201	400983.90625
121.666901	7180.089844
134.061295	13363.799805
136.076797	20113.910156
163.040207	326447.0
177.967896	11082.669922
178.087296	353602.3125
180.066498	1989482.0
181.070999	8095.200195
201.072006	8267.549805
201.291397	9156.790039
202.871399	11423.099609
222.077103	756827.3125
222.990402	5296.209961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121850
PEPMASS=222.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Aceyl-L-tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121850
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121850
SCANS=3843
58.029598	570637.625
59.013599	40134.238281
64.834702	7296.029785
70.029602	133628.5
72.008904	63780.570312
72.045303	15265.540039
74.024399	34049.398438
93.034302	59941.429688
95.050201	7596.299805
98.024696	10603.080078
106.042297	59478.339844
107.050102	428033.6875
116.035103	25156.660156
119.050003	314571.8125
134.061096	11245.25
136.076797	19282.609375
163.040207	294794.6875
177.969101	14526.620117
178.087296	281878.09375
180.066498	1708976.0
201.286697	19164.390625
201.632599	9059.919922
202.874298	19866.130859
203.082596	8538.299805
222.077194	633989.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121852
PEPMASS=222.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Aceyl-L-tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121852
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121852
SCANS=3844
58.029598	287757.1875
59.0135	43366.738281
69.207703	6755.950195
70.029602	50064.671875
72.008797	25299.160156
74.024597	17228.490234
93.034302	39925.109375
106.042297	22347.910156
107.050102	232200.5
119.042	12205.889648
119.050003	164089.296875
119.790497	8441.30957
132.960098	9089.759766
136.076294	7522.240234
163.0401	143331.703125
165.686905	7458.160156
173.485504	12862.490234
177.968399	10987.44043
178.070908	9746.700195
178.087204	155555.0
180.066498	891734.125
201.071899	10642.879883
202.873001	10669.080078
222.077194	330958.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121855
PEPMASS=222.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Aceyl-L-tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121855
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121855
SCANS=3845
57.522202	3705.570068
58.029598	103398.5
59.013599	39285.601562
60.783199	3766.0
65.4142	4047.27002
69.946098	3479.449951
70.029701	22431.519531
72.008797	12150.389648
74.024498	6937.029785
76.257797	4098.52002
76.7528	4094.23999
93.034401	17738.220703
106.042397	9570.730469
107.050003	85796.210938
116.035301	7867.859863
119.050102	60876.230469
132.960205	7589.910156
136.076401	6507.060059
163.027695	5347.339844
163.0401	62830.621094
177.968094	15163.709961
178.087204	49043.238281
180.066498	338229.90625
201.072006	4579.620117
201.290207	6578.759766
202.873505	5588.399902
222.077301	125320.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121857
PEPMASS=222.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Aceyl-L-tyrosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121857
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121857
SCANS=3846
57.023201	47809.679688
59.947102	54858.351562
70.029701	187058.203125
72.045502	161960.5
74.024696	704592.625
98.024498	141631.5
106.042999	106311.101562
107.050301	3134440.0
116.035301	808618.375
119.050201	324385.5
129.116699	74247.75
163.040207	4869792.0
173.481995	93357.242188
178.087402	8820691.0
179.401993	269026.5
179.854904	53301.039062
180.066498	140402304.0
180.734695	284265.1875
201.071899	97484.609375
201.289993	142837.296875
202.873306	135150.203125
222.077103	700015.8125
223.080307	1218881.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121859
PEPMASS=222.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Aceyl-L-tyrosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121859
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121859
SCANS=3847
61.876099	164775.203125
63.1628	150570.796875
68.956001	167859.203125
70.029701	481968.40625
72.045303	270395.40625
74.024498	1051593.0
98.024902	306416.0
98.718399	151048.703125
107.050102	4260470.0
116.035103	1577164.0
119.050102	371524.90625
153.869507	152102.90625
163.0401	7023968.0
178.087296	13219740.0
179.401199	414563.8125
180.066498	215233792.0
180.735107	405280.0
181.069702	1301463.0
201.288498	502024.0
202.873398	485413.3125
222.078003	191088.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121861
PEPMASS=222.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Aceyl-L-tyrosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121861
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121861
SCANS=3848
56.652901	209402.5
74.024696	864309.1875
81.683601	240290.296875
94.712303	234470.40625
98.024803	321186.8125
107.0504	2947984.0
116.035797	723287.0
119.0513	285618.8125
126.101402	220701.09375
163.040207	4367448.0
178.087402	8430446.0
178.105194	532910.625
179.403198	232508.203125
180.066605	140522304.0
181.069595	674373.375
201.289795	854901.8125
202.872101	846338.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121863
PEPMASS=222.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Aceyl-L-tyrosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121863
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121863
SCANS=3849
60.090599	133780.5
61.616798	118685.5
72.019501	128705.5
74.025002	243130.09375
82.2052	122898.398438
107.050102	1209650.0
116.0355	268589.90625
156.298492	148841.703125
163.039993	1376335.0
178.087296	3112978.0
180.066498	52122752.0
181.070496	223667.203125
201.071503	253658.296875
201.289398	583538.8125
202.872604	524371.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121865
PEPMASS=222.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Aceyl-L-tyrosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
INCHIAUX=CAHKINHBCWCHCF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121865
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121865
SCANS=3850
58.493301	44618.109375
62.600498	39101.820312
65.095596	40548.03125
74.024399	74292.046875
78.350899	50536.738281
107.050102	474962.90625
116.035202	139310.703125
163.039993	664628.375
173.484497	52107.589844
177.968597	64542.089844
178.087296	1254937.0
180.066498	20922790.0
181.069794	141844.796875
201.070801	98759.007812
201.290604	171365.796875
202.871796	167369.796875
205.654907	42607.761719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121867
PEPMASS=306.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121867
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121867
SCANS=3851
58.029598	601206.375
58.033298	116969.796875
58.995899	37445.71875
66.035004	34947.378906
68.050697	27876.589844
70.029999	49866.171875
72.008904	82544.953125
74.024498	979087.1875
74.0298	142343.796875
81.046097	42758.339844
82.029602	134039.59375
84.045303	88581.1875
85.029602	30080.410156
85.040802	51806.128906
86.024498	379594.40625
86.060898	90700.882812
86.990799	98481.210938
87.056198	531249.6875
87.062698	38699.550781
88.040497	61755.019531
90.001701	160999.203125
96.0457	51130.789062
97.040604	139791.40625
98.061699	29609.089844
99.056198	1132894.0
99.064301	106493.296875
100.003998	35182.730469
101.0718	156587.09375
102.055901	129674.5
104.783997	26626.880859
108.045303	26723.859375
109.040604	146331.90625
109.077797	57313.058594
111.056297	109045.0
112.040298	171226.40625
113.035797	30471.699219
113.072098	29129.789062
116.018097	70412.023438
120.013	55419.550781
122.887604	30583.919922
123.056297	140431.5
124.040199	84972.398438
125.035797	76373.367188
126.043404	44624.480469
127.051102	289587.8125
128.035202	2971397.0
128.046906	207391.703125
128.052399	122181.898438
129.997192	41755.488281
131.046097	136264.40625
135.056198	232349.09375
137.072098	87010.40625
141.066895	379333.0
143.046097	4307649.0
143.059998	240389.59375
143.065796	157775.296875
145.061798	166506.40625
146.045807	399152.8125
149.073502	37649.621094
153.066803	274292.6875
155.082794	54994.820312
159.688797	29517.130859
160.007294	1203620.0
166.098495	158563.796875
167.046204	317255.1875
167.082703	86661.382812
171.041397	48836.171875
171.078201	50971.289062
176.778503	28570.720703
177.033905	446204.6875
179.046097	878310.5
181.061295	94253.390625
184.110001	50804.21875
185.056595	157004.40625
192.078598	65207.191406
197.056702	139191.296875
198.089005	57699.550781
210.088394	735281.125
228.100403	55881.828125
231.046005	37605.621094
236.067398	37259.128906
242.0793	84157.203125
254.078293	995425.5
272.089294	1200391.0
288.066803	271635.0
306.076813	1264784.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121869
PEPMASS=306.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121869
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121869
SCANS=3852
53.430599	34205.359375
56.993099	38644.710938
58.029598	783985.3125
58.033298	151061.203125
58.996101	62868.269531
59.4543	35463.078125
66.034897	64114.261719
68.050499	68909.476562
70.0298	88482.289062
71.013802	64769.179688
72.009102	81770.5
73.8293	36470.511719
74.024498	1211495.0
74.0298	166520.796875
81.045898	65011.421875
82.029701	207805.40625
84.045197	128731.898438
85.040802	53098.109375
86.024498	376621.90625
86.060898	130473.398438
86.990799	132507.09375
86.996002	38950.230469
87.056198	683737.5
87.063004	92711.320312
88.040497	87134.890625
90.001701	181329.703125
97.040497	142174.703125
99.056099	1287844.0
99.064301	100097.5
101.071701	119374.101562
102.055702	146342.59375
107.061699	52132.511719
109.040604	180646.0
109.0774	59260.578125
111.056297	105136.0
112.040298	198333.796875
113.036499	37911.570312
113.072304	37054.769531
116.017403	111665.101562
120.012901	62083.921875
123.056099	187595.0
124.040001	102097.0
125.0354	117439.101562
125.044899	41978.359375
126.044098	75214.59375
127.051201	355792.3125
128.035202	3144338.0
128.046997	213854.40625
129.997696	36041.460938
131.046295	148924.0
133.044693	38349.628906
135.056198	295203.90625
137.072006	126993.703125
138.055405	41697.199219
139.015396	52768.03125
141.066895	388774.1875
143.046097	4833924.0
143.060104	273951.0
143.065796	169377.0
145.0616	219495.203125
146.0457	366554.8125
149.072296	40330.851562
153.066696	333737.90625
155.083298	80710.382812
160.007294	1244558.0
164.645493	41440.988281
166.098495	153451.0
167.046204	409726.1875
167.082504	109719.898438
171.041504	37013.039062
171.077896	67959.710938
177.033997	480394.09375
179.046204	922374.375
180.078903	54318.558594
181.061401	123780.601562
184.110001	53694.308594
185.056793	172298.59375
192.079102	49765.289062
197.056702	191175.90625
198.089905	73938.546875
210.088394	809116.875
210.1129	45688.039062
213.035202	62266.558594
228.098602	117782.0
242.078003	131462.5
254.0784	1112815.0
272.089203	1320477.0
288.066193	321071.90625
306.076813	1604863.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121871
PEPMASS=306.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121871
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121871
SCANS=3853
55.763599	34650.109375
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66.035202	51345.320312
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149.0728	65411.640625
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192.079697	48705.679688
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198.088394	115761.101562
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228.098694	136910.59375
231.044006	52701.109375
242.078094	240050.296875
254.0784	1491077.0
260.09021	61080.871094
272.089111	1895400.0
288.066589	363701.8125
306.076813	2008303.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121873
PEPMASS=306.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121873
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121873
SCANS=3854
52.606499	42804.070312
58.029598	867383.125
58.033298	170622.203125
58.996201	59808.199219
66.035004	91653.640625
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85.041	82534.15625
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96.0457	64218.488281
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124.040298	144401.296875
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127.051102	368433.3125
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153.066895	408967.59375
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184.108902	86133.773438
185.056793	242616.40625
192.078506	61175.890625
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198.089905	95100.65625
210.088501	1117568.0
213.034897	88332.726562
228.098907	160543.90625
242.077896	136968.40625
254.078506	1474762.0
272.089203	1823129.0
288.066406	300682.6875
297.14151	48997.339844
306.076904	2204849.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121875
PEPMASS=306.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121875
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121875
SCANS=3855
50.930401	45284.929688
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143.046097	5511273.0
143.060104	313614.6875
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145.061707	280058.8125
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153.066895	334655.8125
155.083893	62302.21875
160.007294	1537165.0
165.066696	45523.539062
166.098297	205052.0
167.046204	456058.09375
167.082397	164620.296875
170.034302	51727.628906
171.042694	85769.117188
171.077896	100496.703125
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185.056793	229316.0
192.078796	50524.300781
197.056595	231820.59375
198.089096	65856.257812
210.088394	983541.8125
228.098801	118451.5
236.068802	55251.011719
242.080002	100406.0
254.078293	1361246.0
272.089111	1485457.0
288.066589	308888.40625
306.076904	1768182.0
316.647186	50909.191406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121877
PEPMASS=306.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121877
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121877
SCANS=3856
99.056198	64441.53125
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167.082504	16825.630859
169.044205	22551.269531
170.0336	21968.380859
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179.046097	1388420.0
179.065796	55480.128906
179.073807	46132.648438
185.056793	136715.0
192.078293	12976.360352
197.056793	166509.5
203.066605	9028.80957
210.088394	773833.875
210.123505	24229.529297
213.034103	143106.59375
225.840805	9309.980469
228.099197	80530.617188
231.044601	99924.351562
236.067596	66178.320312
242.078094	113025.5
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251.201401	9064.889648
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255.082001	19759.099609
272.089111	6760060.0
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288.066315	3667614.0
288.122314	91374.289062
307.079407	119232.101562
313.515808	8316.209961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121879
PEPMASS=306.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121879
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121879
SCANS=3857
97.0411	13499.150391
99.056198	90181.953125
99.063904	8800.660156
116.017403	57278.460938
120.012299	27153.390625
125.036003	19304.060547
126.0196	30921.289062
127.051804	59894.300781
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128.052094	70682.882812
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140.873596	7843.589844
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143.046097	2294779.0
143.060104	135160.796875
143.065796	77089.429688
145.061707	85582.359375
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272.089111	8698424.0
288.066315	4821862.0
306.076813	169318.09375
307.079498	314358.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121881
PEPMASS=306.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121881
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121881
SCANS=3858
96.3937	40566.851562
96.978104	39271.898438
99.056602	94653.710938
109.1073	40364.449219
116.017799	72248.679688
127.052399	53133.691406
128.035202	2806891.0
128.046906	189614.703125
135.057098	48199.269531
143.046097	3361868.0
143.059998	181969.90625
143.065399	121235.898438
145.062897	76058.4375
146.0457	303398.6875
153.067398	109564.398438
160.007294	3158987.0
161.010498	50397.988281
167.046097	244578.796875
171.041	222562.796875
171.079407	56529.460938
173.497894	134379.09375
177.033798	1982838.0
177.052994	104261.796875
179.046097	2428889.0
179.065704	106273.398438
185.0569	246916.09375
197.056595	362305.5
202.101593	475.420013
210.088303	1187466.0
213.033707	328813.0
228.098801	176330.0
231.044495	181528.5
236.067596	129243.5
242.078506	279413.8125
254.078293	14235480.0
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255.080093	121876.898438
272.089111	16155950.0
273.091888	126522.898438
288.066315	9197247.0
289.070099	76289.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121882
PEPMASS=306.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121882
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121882
SCANS=3859
83.044899	50580.730469
99.056198	62658.78125
128.035095	1932928.0
128.046906	138597.0
143.046097	1847257.0
143.059906	96248.226562
145.062607	70741.390625
146.045807	232252.09375
160.007202	2136192.0
167.046005	137738.0
171.041107	171115.703125
177.033798	1277196.0
179.046097	1573564.0
185.058594	123934.203125
197.056702	196114.796875
202.102203	502.829987
210.088394	841361.1875
213.0336	259291.90625
228.100693	101509.101562
231.044601	132397.90625
236.0672	50082.609375
242.078796	160936.90625
254.078201	9676418.0
254.125504	237727.0
255.081497	97396.796875
272.089111	11226850.0
273.092194	67368.109375
275.799896	47646.851562
288.066315	6727192.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121884
PEPMASS=306.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121884
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121884
SCANS=3860
80.044098	32012.009766
84.060097	38575.480469
90.197899	32566.599609
98.204903	33939.449219
98.271896	34315.0
109.227203	31894.429688
128.035202	497204.6875
133.140793	32358.330078
139.489395	35171.660156
141.633804	34175.648438
143.046097	465746.09375
146.046204	41461.761719
160.007294	424022.3125
167.047699	32194.099609
167.561203	32954.800781
177.033997	372489.09375
179.046097	395595.1875
202.101395	516.289978
210.088394	197690.90625
213.035507	68840.960938
231.044205	34273.039062
242.080093	52573.878906
245.106598	30867.25
254.078293	2515188.0
272.089111	2800779.0
272.123901	87527.40625
288.066315	1650172.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121887
PEPMASS=306.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121887
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121887
SCANS=3861
97.040802	5763.959961
99.056297	55616.589844
116.017601	38246.820312
120.012497	18789.320312
125.035896	11011.780273
126.020203	18019.660156
127.051903	31969.259766
128.035507	1486408.0
129.996796	12668.459961
135.056396	15582.830078
143.046204	1696160.0
144.012604	7052.160156
145.061798	57763.011719
146.045807	182613.296875
153.067001	53604.980469
155.046494	8399.820312
160.007599	1583596.0
166.098801	43919.28125
167.046295	103251.796875
167.082901	23054.720703
169.044296	17071.789062
170.033096	28848.699219
171.041107	145148.0
171.077896	30210.140625
177.033905	921496.125
179.046097	1318656.0
180.0784	7003.540039
185.056595	148989.296875
192.077805	21064.380859
193.062195	9402.620117
197.056793	212519.203125
201.286804	13242.660156
202.875595	14341.150391
203.067398	11181.370117
206.057999	17494.439453
210.088394	877920.125
213.033905	188107.40625
213.057007	11763.820312
224.0672	71058.46875
228.098801	97636.03125
231.044296	124493.601562
236.067596	72748.0
242.052399	10199.540039
242.078094	120349.296875
252.962906	15682.660156
254.078003	7124910.0
255.080795	24589.619141
255.2005	15087.009766
270.848907	18090.699219
272.088593	7513859.0
273.091309	35101.578125
273.332703	12201.80957
288.065887	3913385.0
289.069	32246.470703
307.079102	723810.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121889
PEPMASS=306.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121889
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121889
SCANS=3862
99.056198	59335.109375
116.017601	34968.28125
120.012398	19636.960938
121.1278	8130.759766
126.0196	13702.80957
127.052101	36556.839844
128.0354	1631827.0
129.996704	20560.789062
135.056503	10062.740234
143.046204	1840382.0
144.049194	10027.530273
145.061707	54128.550781
146.045898	197054.203125
153.067307	54557.628906
155.046097	13310.419922
160.007507	1852919.0
161.010101	16572.390625
166.098801	41017.609375
167.046295	125062.5
167.082596	25808.070312
169.044296	16582.839844
170.0336	18601.169922
171.041107	155052.703125
171.077698	34913.070312
173.504593	9793.599609
177.033905	1074675.0
179.046097	1460883.0
180.048996	19879.880859
185.056595	159421.90625
192.078598	13683.870117
197.056793	235915.5
206.057297	25308.800781
210.088394	932589.125
211.092606	11072.129883
213.033798	242016.0
224.067505	101151.398438
228.098999	98743.710938
231.044296	142933.09375
236.067703	79915.976562
242.078201	136051.0
254.078003	8236115.0
255.080902	97406.992188
272.088715	8874305.0
273.091003	68555.570312
288.06601	4783262.0
289.067902	47082.53125
298.632904	9657.400391
307.079102	573837.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121891
PEPMASS=306.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121891
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121891
SCANS=3863
99.056297	54221.109375
113.428001	8584.240234
116.0177	39536.980469
120.012199	23031.109375
125.036499	8874.030273
126.0205	12470.30957
127.0522	30364.169922
128.035507	1297192.0
129.0392	18227.820312
129.996796	17266.009766
143.046204	1517604.0
144.049896	22206.689453
145.062195	32064.060547
146.045898	152715.796875
153.067001	39901.921875
155.046494	8425.160156
160.007599	1486890.0
161.0112	16120.240234
166.098495	30069.509766
167.046494	77798.46875
167.082703	16878.060547
169.045593	8439.0
170.032898	16199.599609
171.041107	117314.0
171.057495	14453.169922
171.077194	27855.970703
177.033905	861829.3125
178.035904	11175.589844
179.046204	1150749.0
180.049393	45635.300781
185.056702	133790.59375
187.927002	8998.269531
189.921005	9122.5
192.0793	15847.25
197.057007	171229.90625
201.286896	22409.25
202.874603	21794.230469
203.066193	9476.790039
206.057205	21041.009766
209.939697	9748.55957
210.088394	668887.875
211.091995	28000.419922
211.115494	8025.879883
213.033905	196083.296875
224.067398	77231.179688
228.098907	70094.742188
231.044098	124391.398438
236.067398	72894.046875
242.078003	116601.703125
244.075699	13193.280273
252.960907	13502.110352
254.078003	6578832.0
255.080994	178594.703125
255.201599	15398.179688
260.088104	11737.230469
270.851593	14662.0
272.088593	7404851.0
273.091309	143163.59375
273.331787	16282.330078
288.065887	4107227.0
289.068695	68540.21875
307.078796	42409.699219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121893
PEPMASS=306.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121893
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121893
SCANS=3864
99.056396	23879.5
116.017097	18915.640625
117.008301	11245.580078
127.052101	12054.959961
128.035507	733027.875
129.039093	12317.360352
143.046204	811317.3125
144.050705	10546.259766
145.061005	15392.280273
146.045807	85765.773438
148.035797	8184.580078
153.067505	10211.959961
160.007599	844347.125
161.010696	20490.880859
166.098694	23267.289062
167.046295	49665.410156
171.041	66930.742188
171.077393	15238.679688
177.033905	570450.875
179.046204	606140.125
180.049606	18173.289062
185.056595	72996.671875
197.056793	110016.601562
201.288696	35122.769531
202.873703	32003.150391
210.088394	320139.0
211.0923	11937.799805
211.837997	8082.160156
213.033997	111582.101562
224.067703	37643.140625
228.098907	51264.671875
231.044098	80188.546875
236.0681	28246.150391
240.730698	7876.810059
242.077896	68457.273438
254.078094	3913989.0
255.080902	99406.65625
270.854706	9844.320312
272.088715	4757982.0
273.091492	100154.398438
273.328888	10610.030273
288.06601	2833537.0
289.069	64944.828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121895
PEPMASS=306.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121895
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121895
SCANS=3865
81.636597	7891.319824
87.939102	8129.899902
97.255203	8511.290039
99.055901	16676.929688
116.017799	11547.94043
127.052597	7981.52002
128.035507	493356.0
143.046204	545559.6875
145.061798	19920.820312
146.046005	52243.558594
151.550003	8692.589844
154.195099	9868.259766
160.007599	568188.8125
167.046204	25176.150391
171.041199	36303.519531
173.503799	10285.80957
177.033905	400442.5
177.990799	8968.25
179.028397	18900.119141
179.046204	359535.1875
180.049393	12163.629883
185.056702	44294.699219
197.0569	64815.601562
201.289902	26688.330078
202.872101	19813.960938
204.469193	7641.209961
210.088501	226866.5
213.033997	77747.820312
224.068802	13439.370117
228.098801	31468.740234
231.044296	52494.191406
236.067703	20155.130859
242.077805	40854.0
254.078094	2732896.0
255.0811	68398.96875
272.088806	3498434.0
273.091614	89811.421875
288.065887	2015389.0
289.068909	50222.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121897
PEPMASS=362.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121897
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121897
SCANS=3866
57.557499	41397.550781
62.964199	69409.960938
78.953102	797325.5
78.958801	24596370.0
78.9646	3176694.0
78.9673	954631.8125
81.361504	31886.240234
81.4058	39174.050781
86.219101	41103.089844
96.969398	2839849.0
96.977303	281607.3125
107.036102	115572.601562
108.020599	69296.046875
121.165703	35664.871094
126.030701	132366.796875
133.015396	1221584.0
138.980698	82332.578125
150.042007	1690597.0
150.0569	72692.789062
150.979904	250933.296875
173.519699	63168.570312
192.989304	38793.789062
210.313599	37421.109375
211.001404	1904280.0
212.002899	34150.898438
215.4142	38360.429688
362.051086	2684464.0
363.052094	55387.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121899
PEPMASS=362.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121899
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121899
SCANS=3867
55.851799	53379.710938
78.953102	951404.375
78.958801	28763030.0
78.9646	3775891.0
78.9674	1105101.0
96.969398	3368791.0
96.977203	338334.09375
96.980904	112824.296875
107.0364	141040.796875
108.020897	66659.40625
110.457802	50435.160156
120.969803	51071.828125
126.030701	166315.09375
133.015503	1454829.0
133.028305	109079.101562
138.981003	131288.5
150.042099	2070450.0
150.056702	104639.898438
150.979996	204750.90625
211.001404	2327897.0
294.531708	58455.050781
354.916412	75908.039062
362.0513	3295943.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121901
PEPMASS=362.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121901
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121901
SCANS=3868
55.8325	60707.628906
56.317799	63673.160156
58.394402	52639.039062
62.964001	80222.882812
78.953102	891077.375
78.958801	25283120.0
78.9646	3381083.0
78.9674	968189.1875
91.347099	60023.339844
96.969398	3104575.0
96.977203	314166.90625
100.906403	54091.421875
107.036102	163655.40625
108.020699	70099.882812
123.363098	63486.328125
126.0317	115673.0
133.015503	1341599.0
138.981094	114914.203125
150.042007	1618339.0
150.056503	105321.796875
150.1064	63308.578125
150.979797	204919.09375
202.101196	245.210007
211.001404	1956067.0
222.9599	63841.300781
362.051208	2555218.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121904
PEPMASS=362.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121904
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121904
SCANS=3869
68.104897	56129.039062
78.953102	604397.5
78.958801	17012000.0
78.9646	2186480.0
78.9673	603637.125
96.969398	2086191.0
96.977303	207043.296875
97.942802	56803.230469
101.045898	60763.050781
107.0364	93847.9375
108.0205	63486.789062
133.015503	810908.625
138.981201	90660.453125
150.042007	1230039.0
150.980194	189186.796875
183.697495	64748.128906
211.001297	1388735.0
276.46521	56466.28125
362.051208	1962566.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121906
PEPMASS=362.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121906
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121906
SCANS=3870
51.355499	7832.279785
62.964401	12303.759766
62.971298	7906.140137
78.953102	219669.59375
78.958801	6409333.0
78.9646	851190.125
78.9673	245109.40625
96.969398	786939.1875
96.977303	75549.65625
96.980698	31156.919922
107.036201	38090.640625
108.019997	26309.619141
115.9114	15141.959961
120.970497	11290.570312
126.030701	28762.019531
133.015396	349013.59375
138.979797	24242.029297
142.167297	7821.970215
150.042007	450924.8125
150.056503	24422.130859
150.979904	54352.929688
164.438705	8777.080078
192.992798	9808.780273
202.101395	202.009995
211.001297	456414.5
211.025604	16300.929688
232.952499	29800.419922
233.953201	18593.259766
326.306488	8257.69043
362.051208	619907.625
363.051788	10685.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121908
PEPMASS=362.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121908
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121908
SCANS=3871
115.2686	5918.259766
117.114197	5535.25
120.9702	19749.5
121.348099	5115.100098
150.041901	23752.199219
150.979996	11891.679688
160.794403	6540.290039
167.328094	6967.359863
170.162994	6768.830078
192.991394	13564.019531
202.102203	568.650024
211.001297	12684770.0
211.025803	540603.625
211.035904	409856.6875
212.004898	75834.382812
230.008408	13520.929688
232.953598	62513.691406
233.951706	79866.9375
319.045502	70327.109375
344.04071	113356.898438
363.053986	70926.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121910
PEPMASS=362.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121910
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121910
SCANS=3872
96.970497	11485.679688
107.7258	6267.129883
120.970001	53403.679688
133.016006	11804.070312
150.042206	67653.023438
150.979797	26690.320312
152.996902	14412.410156
173.520905	12991.339844
192.990295	38167.851562
202.102097	340.890015
211.001297	24513000.0
211.025894	989706.1875
211.035797	780821.8125
230.008698	25206.199219
232.953903	73316.367188
319.045197	205648.09375
344.040314	243911.203125
362.051514	372041.6875
362.999908	65841.757812
363.053986	1108018.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121912
PEPMASS=362.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121912
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121912
SCANS=3873
95.230698	19763.189453
101.495499	24018.509766
120.969902	76602.632812
150.042694	78254.679688
173.522202	72771.726562
192.990204	54219.570312
202.101807	578.830017
211.001297	36557752.0
211.025894	1428373.0
211.035904	1157394.0
212.0047	326408.8125
219.315094	35683.621094
232.953705	111581.601562
233.952103	64848.109375
242.756104	42251.5
319.04541	262093.703125
329.077209	43934.230469
344.040588	362874.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121914
PEPMASS=362.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121914
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121914
SCANS=3874
103.817299	40152.269531
109.3293	35837.628906
116.828598	37351.820312
125.050499	43832.128906
126.892998	45935.109375
136.353897	39745.929688
160.816193	47762.710938
163.169907	45342.570312
173.496704	102417.898438
180.061295	55177.011719
202.101807	600.200012
211.001404	12661740.0
211.026001	501379.0
211.035995	393086.5
212.0047	104753.898438
232.954498	205597.59375
233.953506	129723.5
317.728394	60501.648438
319.046112	94440.226562
344.041504	106960.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121916
PEPMASS=362.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121916
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121916
SCANS=3875
98.341904	4719.259766
106.781303	5138.939941
150.042496	9608.129883
150.980896	6990.290039
157.750595	8372.620117
158.026199	8454.5
158.138	7248.169922
192.991806	10257.5
193.878906	7676.080078
202.102295	604.549988
211.001404	4910222.0
211.026001	188206.09375
211.035904	154441.203125
212.004303	31372.539062
216.970306	13038.679688
232.953598	313524.5
233.951599	201194.59375
319.045898	35628.78125
343.719788	9585.139648
343.996704	9001.549805
344.04071	44236.050781
344.986389	9237.389648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121918
PEPMASS=362.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121918
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121918
SCANS=3876
120.055397	6591.939941
120.969704	20957.279297
150.041794	31151.570312
150.981293	8601.19043
173.502304	11802.389648
192.988602	11186.429688
201.287903	13534.419922
210.157501	12810.129883
211.001297	15093160.0
211.850494	14736.55957
212.0047	242829.40625
230.007599	12459.669922
232.953903	11276.009766
233.949997	13862.209961
302.167114	9563.700195
306.702911	8996.400391
319.045685	102826.203125
344.041107	120596.0
363.053589	21991.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121920
PEPMASS=362.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121920
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121920
SCANS=3877
111.598999	6795.790039
120.970299	15362.240234
127.6427	5637.830078
128.231995	7012.899902
150.041504	26558.589844
150.979202	10507.629883
152.994904	9142.969727
192.992004	19860.330078
201.070999	10558.5
201.289505	16716.210938
202.872894	18676.470703
210.158096	21834.009766
211.001297	14743350.0
211.848404	19125.179688
212.004593	236919.40625
232.9534	24131.029297
233.952103	17432.080078
302.166687	9194.019531
319.045685	81628.078125
344.040985	110153.898438
363.055389	30038.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121923
PEPMASS=362.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121923
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121923
SCANS=3878
120.969902	16994.390625
132.279404	6861.330078
150.041702	25066.919922
150.980392	6909.450195
152.995804	11017.320312
192.989594	11191.389648
201.071503	13748.94043
201.288101	31919.949219
202.873703	24306.259766
210.158203	35209.0
211.001297	12877930.0
211.849792	30020.769531
212.004807	247414.09375
230.008194	12532.540039
232.953995	19113.900391
233.950699	18843.990234
302.17041	10070.450195
319.045197	68629.367188
344.041595	102244.898438
368.882507	8253.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121925
PEPMASS=362.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121925
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121925
SCANS=3879
101.094597	4559.279785
108.131798	6437.680176
120.969803	9926.80957
150.041702	16651.740234
150.981995	8563.120117
211.001297	9860665.0
211.846603	12288.80957
212.004807	201169.59375
212.025497	13953.490234
216.747406	8217.519531
232.953598	32897.738281
233.950897	27668.609375
278.532196	8039.839844
302.170197	10119.639648
319.045502	52087.359375
344.040588	80122.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121927
PEPMASS=362.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121927
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121927
SCANS=3880
102.246597	5447.459961
104.899902	5674.089844
120.970596	9756.679688
150.042297	12947.80957
157.428299	8188.660156
157.727997	7656.740234
176.628098	7719.22998
201.071793	16035.549805
201.290405	18802.119141
202.873001	20963.779297
203.509293	7724.310059
210.1604	15084.839844
211.001297	7220772.0
211.848907	9584.089844
212.0047	116520.203125
232.953995	30257.929688
233.950897	15461.459961
319.045502	39965.441406
344.041412	56602.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121932
PEPMASS=563.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Raffinose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
INCHIAUX=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121932
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121932
SCANS=3882
59.013802	199056.0
71.013802	136541.703125
73.029503	20105.480469
83.014099	3499.26001
84.482903	3524.169922
85.029297	14624.990234
87.008698	56317.859375
88.917397	3434.26001
89.0243	330509.90625
90.027802	4744.259766
95.013298	8425.049805
97.029602	5676.540039
101.0243	149149.796875
113.024498	90122.757812
114.171303	3680.169922
119.034798	62059.621094
125.0242	12029.080078
129.019302	5416.120117
131.035202	17522.259766
141.018997	6448.580078
143.035095	28205.429688
149.045593	8379.179688
161.045502	51952.851562
173.485001	6909.910156
179.056107	213916.796875
183.012207	4411.47998
201.069702	4848.959961
201.287994	7375.359863
202.874695	8207.509766
221.066498	194100.09375
264.512604	3907.310059
265.46759	3232.22998
281.088898	10970.379883
311.16861	45943.300781
323.097992	15630.650391
341.108704	24231.119141
421.290314	5204.959961
423.3237	3927.850098
426.19931	4132.189941
503.165314	5585.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121934
PEPMASS=563.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Raffinose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
INCHIAUX=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121934
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121934
SCANS=3883
57.034302	3609.27002
59.013599	122556.601562
71.013603	74025.71875
73.029297	12735.179688
85.029297	16103.990234
87.008499	36011.960938
89.0242	203633.5
101.0242	88703.476562
103.118401	3938.179932
113.0242	50293.449219
113.814499	3575.389893
119.034798	47398.710938
125.0242	8434.099609
131.034698	12564.639648
141.018997	5092.02002
143.034698	20758.380859
149.0457	6649.72998
161.045807	31057.589844
179.038895	7395.680176
179.056	146114.40625
183.011597	7139.649902
201.071701	5933.879883
221.042007	5742.830078
221.066605	118511.398438
277.761505	3796.570068
281.089203	7546.890137
311.168793	47124.460938
312.17041	5989.790039
323.099701	7687.279785
341.110413	17869.099609
360.810486	3794.280029
394.245209	3932.169922
421.297211	4639.209961
503.162598	6093.439941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121936
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Methylmalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
INCHIAUX=ZIYVHBGGAOATLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121936
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121936
SCANS=3884
55.0187	604474.375
55.022099	135645.40625
55.023899	23235.880859
73.0242	95766.726562
73.029198	2653796.0
73.034401	409480.09375
73.036903	101240.0
99.925499	458903.90625
99.9338	46873.191406
99.937698	14889.179688
110.087502	3751.280029
116.928398	333168.3125
116.938797	26222.859375
116.943199	13176.849609
117.019302	111861.796875
117.029297	9763.639648
132.299606	3888.810059
139.837601	3471.620117
173.519196	6365.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121938
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Methylmalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
INCHIAUX=ZIYVHBGGAOATLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121938
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121938
SCANS=3885
55.015499	25611.560547
55.0187	627367.3125
55.022099	130600.898438
55.0238	26506.570312
60.094799	3633.600098
71.238297	3532.97998
73.024101	99526.34375
73.029198	2734022.0
73.034401	398868.8125
73.036797	100300.796875
73.069199	4237.939941
99.925499	471310.8125
99.9338	45781.628906
99.937599	14886.629883
102.053101	3742.129883
103.110298	4228.029785
107.064499	4094.530029
116.928398	359415.6875
116.938797	27200.650391
116.943497	10584.179688
117.019203	118671.898438
117.029099	8540.719727
173.497101	7378.600098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121941
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Methylmalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
INCHIAUX=ZIYVHBGGAOATLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121941
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121941
SCANS=3886
55.0187	563292.125
55.022099	115101.898438
55.0238	24646.740234
66.237198	3772.409912
68.978203	3454.129883
73.024101	91722.882812
73.029198	2551312.0
73.034401	368869.3125
73.036797	96745.992188
99.925499	519343.3125
99.9338	49060.75
99.9375	16989.990234
100.925903	4638.490234
116.928398	386198.3125
116.938797	29511.480469
116.9431	13500.320312
117.019203	130327.296875
117.029297	9679.849609
119.8349	3558.97998
185.360992	3907.26001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121943
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Methylmalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
INCHIAUX=ZIYVHBGGAOATLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121943
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121943
SCANS=3887
55.0187	437761.90625
55.022099	100064.796875
55.0238	20201.769531
66.590401	3765.26001
69.117599	3473.679932
73.0242	72920.140625
73.029198	2039743.0
73.034401	322140.90625
73.036903	78152.671875
99.925499	524179.6875
99.9338	56742.269531
99.937698	16628.470703
112.115997	3267.209961
113.252998	3483.219971
116.928398	427935.8125
116.938698	34625.449219
116.9431	15216.110352
117.019096	93833.546875
117.029198	8373.080078
139.249893	3597.919922
152.902496	3368.360107
172.892807	3595.350098
173.497803	8729.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121945
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Methylmalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
INCHIAUX=ZIYVHBGGAOATLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121945
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121945
SCANS=3888
50.0728	3592.340088
55.0187	310007.90625
55.022099	64546.550781
55.0238	13119.730469
60.798698	3145.379883
69.234299	3605.050049
73.0242	58965.109375
73.029198	1498377.0
73.034401	220234.796875
73.036903	52891.570312
73.476898	3601.560059
99.925598	580359.3125
99.933899	56334.140625
99.937599	18660.679688
116.928497	452450.90625
116.938797	37086.730469
117.019302	62063.121094
172.6763	3670.820068
197.325394	3898.820068
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121948
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Methylmalonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
INCHIAUX=ZIYVHBGGAOATLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121948
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121948
SCANS=3889
73.029198	211913.09375
73.034401	32895.679688
79.0261	3544.389893
89.022598	4082.649902
90.093498	3571.120117
145.896606	3346.830078
160.165894	3695.209961
162.359604	3536.889893
163.131302	3396.139893
167.409195	3356.01001
183.996902	4118.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121950
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Methylmalonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
INCHIAUX=ZIYVHBGGAOATLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121950
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121950
SCANS=3890
61.099201	3513.310059
73.029198	79465.9375
73.034302	12161.55957
75.010002	4117.120117
82.255898	3515.929932
107.1092	3970.580078
130.492996	3552.179932
163.068497	3529.429932
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121953
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Methylmalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
INCHIAUX=ZIYVHBGGAOATLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121953
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121953
SCANS=3891
55.0186	14056650.0
55.021801	499387.6875
55.116501	30017.490234
65.915604	30472.509766
67.001503	28121.439453
68.093201	29346.539062
72.857803	75049.929688
73.029099	59176680.0
73.201302	93340.742188
99.925301	128351.796875
116.9282	109073.703125
117.018997	1722691.0
153.859695	32075.439453
201.289795	59692.941406
202.872803	74570.546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121955
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Methylmalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
INCHIAUX=ZIYVHBGGAOATLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121955
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121955
SCANS=3892
54.524399	48756.351562
55.0186	12236060.0
55.023399	339326.8125
60.992802	52798.839844
69.078003	39284.289062
72.857597	93055.867188
73.029099	50178820.0
73.036499	1278287.0
73.201302	92125.59375
80.490402	43500.050781
99.925697	116117.898438
116.928299	76505.3125
117.010101	81147.84375
117.018997	1411171.0
121.377098	38946.988281
201.2892	82130.546875
202.872101	73882.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121958
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Methylmalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
INCHIAUX=ZIYVHBGGAOATLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121958
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121958
SCANS=3893
55.0186	12193990.0
55.021702	439985.1875
72.857597	82924.773438
73.029099	53626460.0
73.201401	82452.546875
81.178596	34395.328125
84.464699	37887.21875
99.925301	201773.5
109.555702	49184.210938
116.928398	123379.703125
117.018997	1519533.0
138.695297	46009.890625
139.250397	41564.558594
146.168396	44668.800781
200.594894	48355.378906
201.2901	72482.65625
202.871902	93362.867188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121960
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Methylmalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
INCHIAUX=ZIYVHBGGAOATLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121960
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121960
SCANS=3894
50.3027	45495.53125
55.0186	12200400.0
55.021702	424643.8125
72.857201	66112.710938
73.029099	50456140.0
73.201797	61545.949219
99.925201	119213.703125
105.5756	47432.488281
116.927902	90666.742188
117.010101	88104.539062
117.018997	1539191.0
142.097198	49720.480469
200.360703	39851.671875
201.288406	72934.296875
202.871796	55408.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121962
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Methylmalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
INCHIAUX=ZIYVHBGGAOATLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121962
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121962
SCANS=3895
54.125599	41057.039062
55.0186	11182760.0
55.021702	360578.8125
55.652802	42794.691406
72.857803	55225.171875
73.029099	49250440.0
73.201202	75661.773438
74.385803	38729.828125
96.264603	42581.089844
99.925301	133134.296875
107.818604	41980.699219
116.928001	81138.09375
117.018997	1491821.0
120.718201	40449.789062
202.871094	70979.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121964
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Methylmalonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
INCHIAUX=ZIYVHBGGAOATLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121964
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121964
SCANS=3896
56.786701	4929.879883
60.248798	5550.140137
63.639301	6356.290039
72.857803	27108.560547
73.029099	14081200.0
73.201103	26766.380859
73.205399	6460.990234
104.0681	6048.569824
104.187401	5256.080078
117.018997	229629.796875
201.070496	7832.939941
201.290405	10029.379883
202.870895	11971.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121966
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Methylmalonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
INCHIAUX=ZIYVHBGGAOATLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121966
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121966
SCANS=3897
72.857597	97068.632812
73.029297	55820888.0
73.201401	72115.851562
110.972801	45917.839844
201.2892	64820.101562
202.871994	97357.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121968
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Methylmalonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
INCHIAUX=ZIYVHBGGAOATLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121968
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121968
SCANS=3898
72.857498	83469.382812
73.029297	50054680.0
73.201698	83971.492188
156.7957	37426.949219
201.288101	113223.203125
202.872604	81313.523438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121970
PEPMASS=125.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyrogallol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
INCHIAUX=WQGWDDDVZFFDIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121970
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121970
SCANS=3899
51.023998	8143.939941
61.492901	3772.52002
67.0186	13648.330078
69.034302	50671.621094
69.039101	8354.120117
72.902802	3752.199951
79.0187	11778.820312
81.034203	29875.859375
81.040199	7101.410156
87.767899	4372.279785
88.399002	3876.419922
95.013802	4261.009766
97.029297	41164.628906
123.008499	5413.819824
124.016403	35586.0
125.0243	686045.1875
125.035698	52864.25
125.040604	18089.179688
155.220001	4113.22998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121972
PEPMASS=125.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyrogallol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
INCHIAUX=WQGWDDDVZFFDIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121972
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121972
SCANS=3900
51.024101	7113.899902
58.639099	3326.719971
62.086601	3595.540039
63.591099	3648.550049
64.712898	3168.159912
67.018799	10004.620117
67.0224	3534.780029
68.907898	4007.449951
69.034401	23839.570312
69.039299	6171.02002
79.019501	4099.720215
81.034302	15729.469727
93.183197	3502.51001
97.029297	23620.730469
123.276703	3744.790039
124.016502	17268.439453
125.0243	298481.09375
125.035698	22347.439453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121975
PEPMASS=125.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyrogallol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
INCHIAUX=WQGWDDDVZFFDIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121975
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121975
SCANS=3901
58.774502	3920.48999
67.018997	4434.220215
69.034401	13524.580078
81.034897	4518.540039
94.501602	3421.98999
97.029297	11900.339844
97.035698	3631.620117
124.016899	9037.169922
125.0243	176399.796875
125.035797	13872.990234
172.564606	3568.300049
192.203293	3216.98999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121977
PEPMASS=125.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyrogallol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
INCHIAUX=WQGWDDDVZFFDIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121977
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121977
SCANS=3902
69.0345	8269.129883
69.0383	4164.529785
81.034599	4265.089844
97.029701	8342.620117
124.016296	5680.060059
125.0243	123061.796875
125.035301	9683.410156
146.570007	3883.439941
163.341507	3300.530029
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121979
PEPMASS=125.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyrogallol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
INCHIAUX=WQGWDDDVZFFDIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121979
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121979
SCANS=3903
51.0238	7020982.0
53.002998	434628.90625
55.018799	804037.8125
57.875401	282781.6875
67.018799	5450099.0
68.032997	304468.3125
69.007202	285634.1875
69.034401	21432730.0
79.018799	5438049.0
80.026497	671882.6875
81.034401	12554240.0
83.013603	1146145.0
95.013496	2141375.0
97.029198	15143080.0
107.013802	2222258.0
108.0214	1198460.0
123.008499	1653839.0
124.016602	11817990.0
125.024399	200317600.0
132.880203	275176.5
161.151199	300054.8125
201.070694	405324.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121981
PEPMASS=125.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyrogallol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
INCHIAUX=WQGWDDDVZFFDIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121981
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121981
SCANS=3904
50.707699	297607.1875
51.023701	7576773.0
53.002998	482196.09375
55.0187	752700.3125
59.001801	301443.40625
59.553501	292654.8125
67.0186	6267447.0
69.034203	23768680.0
71.619598	311268.8125
79.018501	6569096.0
80.026497	778459.0
81.034203	13291000.0
83.013603	1372583.0
95.013397	2119146.0
97.028999	17088920.0
102.678398	321417.8125
107.013603	3013917.0
108.021202	1369411.0
121.9394	285811.90625
123.0084	1501202.0
124.016296	12809370.0
124.640404	605096.1875
125.0242	220806704.0
125.409698	682798.875
128.4319	312477.09375
169.416107	342131.40625
201.070496	662908.5
201.290405	1107951.0
202.871994	1128031.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121983
PEPMASS=125.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyrogallol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
INCHIAUX=WQGWDDDVZFFDIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121983
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121983
SCANS=3905
51.023701	7643768.0
53.002998	694316.8125
55.0187	636316.1875
61.667301	366296.6875
64.636803	292261.0
67.0186	5904258.0
69.034203	23075270.0
72.767998	331543.90625
79.014397	440929.6875
79.0186	6382795.0
80.026604	520723.6875
81.034203	11518160.0
83.013397	1381632.0
95.013496	2408192.0
97.028999	17158120.0
107.013496	2553412.0
108.0214	1158604.0
123.008598	2232258.0
123.017899	557118.3125
124.016403	12175620.0
125.0242	223598896.0
138.716293	325951.3125
201.291504	588208.375
202.871201	512832.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121985
PEPMASS=125.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyrogallol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
INCHIAUX=WQGWDDDVZFFDIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121985
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121985
SCANS=3906
51.0238	8036184.0
53.003101	592258.3125
55.0187	725187.375
61.466801	304653.5
62.710098	299719.59375
67.015099	510502.3125
67.018799	6031312.0
69.034401	24298350.0
74.884201	353979.0
79.018799	7087970.0
80.026802	899961.125
81.034401	11893070.0
83.013702	1597944.0
95.013702	2145581.0
97.029198	17800150.0
107.013702	2421132.0
108.021698	1544944.0
116.812698	348030.8125
123.008698	2241473.0
124.016602	12916680.0
124.640404	478310.5
125.024399	211850304.0
201.289902	570781.875
202.872101	551896.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121988
PEPMASS=125.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyrogallol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)O)O
INCHI=InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
INCHIAUX=WQGWDDDVZFFDIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121988
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121988
SCANS=3907
51.023602	6042975.0
51.7845	360644.90625
53.002998	712286.1875
55.0186	638145.3125
57.399799	328461.3125
60.6637	306310.40625
67.0186	6093610.0
69.034203	21343370.0
79.018501	5556721.0
80.026299	572626.0
80.396896	333020.0
81.029099	447286.90625
81.034103	12329060.0
83.013496	1334813.0
95.013496	1922234.0
97.028999	15330470.0
104.036301	305884.0
107.013702	2334855.0
108.0215	1010647.0
113.5942	356770.1875
123.0084	1931618.0
124.016403	11136720.0
125.0242	213136704.0
201.288406	352917.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121990
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidopropionic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121990
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121990
SCANS=3908
51.655701	4249.25
54.635201	3489.379883
59.013699	113730.296875
59.017502	20310.460938
59.024899	109209.703125
59.028599	20590.230469
60.008801	11541.299805
60.012199	6172.430176
65.711197	3410.469971
71.013702	18283.259766
85.066002	4464.5
87.045097	11158.169922
88.033401	79230.453125
88.040199	2456386.0
88.046997	281530.8125
88.050102	81440.492188
100.9338	6089.990234
120.233803	4637.52002
131.035095	6656.319824
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121992
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidopropionic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121992
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121992
SCANS=3909
50.955601	3459.179932
57.013	3527.409912
59.013599	127904.601562
59.017399	23395.490234
59.024899	120483.796875
59.028599	21307.900391
59.030499	6117.27002
60.008999	10110.389648
71.013603	16799.640625
84.0952	3615.879883
87.0448	11181.610352
88.033302	82613.898438
88.0401	2601487.0
88.046898	291614.90625
88.050003	94345.5
99.522301	3537.48999
100.933701	8865.55957
114.019699	3443.280029
131.035202	4959.779785
131.046097	6714.109863
146.025101	4651.390137
161.503098	4125.52002
190.681595	3696.399902
192.705002	3499.659912
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121995
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidopropionic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121995
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121995
SCANS=3910
52.946999	2999.310059
59.013599	87266.53125
59.017399	14293.019531
59.019402	4298.310059
59.024899	78979.132812
59.028702	14447.700195
60.0093	8018.970215
68.995697	6251.330078
71.013802	9577.629883
71.017899	5832.470215
76.826797	4160.189941
76.866096	3476.850098
87.044899	11397.379883
87.050301	3658.800049
88.033401	55846.769531
88.040199	1725420.0
88.046997	194581.203125
88.050102	60158.898438
88.090797	3556.179932
100.933601	10310.169922
108.472298	3531.790039
110.159302	3415.47998
131.035599	4874.140137
131.046204	4591.669922
131.072296	3884.199951
161.052597	3203.310059
167.509506	3470.699951
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121997
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidopropionic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121997
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121997
SCANS=3911
59.013699	26824.109375
59.017399	8409.919922
59.024899	31381.580078
59.028599	6264.109863
61.435699	4046.370117
84.624496	3957.540039
85.0662	4937.040039
87.045097	11881.200195
87.050697	5789.609863
88.033401	20719.279297
88.040199	653091.8125
88.046997	75678.34375
88.050201	23568.460938
100.933403	16279.549805
131.035202	7424.509766
131.072098	5551.560059
146.803299	3200.439941
173.517395	5548.080078
205.979706	4074.72998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006121999
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidopropionic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006121999
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006121999
SCANS=3912
56.610401	3354.100098
59.013699	11229.099609
59.016701	4634.310059
59.025002	8246.5
59.027901	3694.199951
60.004799	3297.800049
68.995903	4934.330078
69.276299	3346.169922
83.061699	3936.060059
85.066002	8457.769531
87.044899	18270.210938
88.040199	210593.40625
88.046997	22488.570312
99.926498	3850.610107
100.933403	17724.679688
131.035095	7130.410156
131.071503	8746.650391
168.830994	4514.609863
202.661697	4213.450195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122002
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidopropionic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122002
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122002
SCANS=3913
59.0135	1942601.0
59.0247	1945667.0
60.008701	138002.59375
71.013496	266478.1875
87.812798	55129.25
88.040001	37598760.0
88.268204	70277.117188
97.284401	20073.830078
114.019302	78975.890625
128.641602	20232.880859
131.046097	67358.929688
149.940598	20878.330078
156.215698	18098.019531
197.591904	20318.990234
201.289307	34109.148438
202.872894	34098.699219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122004
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidopropionic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122004
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122004
SCANS=3914
54.4575	30121.369141
59.0135	2287347.0
59.0247	2197940.0
59.0285	57461.0
59.029701	42214.679688
60.008701	129016.0
60.011501	24716.300781
71.013397	262025.703125
74.738098	26811.849609
87.0448	41364.730469
87.813202	76944.546875
88.040001	41606640.0
88.267799	80406.210938
103.077301	31677.119141
114.019501	59661.128906
131.046097	59348.851562
139.381195	26216.269531
201.290497	63136.859375
202.872696	61067.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122006
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidopropionic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122006
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122006
SCANS=3915
59.0135	1718041.0
59.0247	1802410.0
60.008701	173928.0
67.065102	29907.039062
71.013496	235420.703125
71.616997	27714.789062
87.812698	42174.128906
88.040001	35097180.0
88.268303	40076.769531
114.019798	49785.640625
125.292503	27199.580078
131.045807	41015.398438
168.148605	28226.0
201.288895	51394.621094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122008
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidopropionic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122008
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122008
SCANS=3916
52.3009	23116.830078
59.0135	1244210.0
59.0247	1322845.0
60.008801	94912.273438
71.013496	161764.703125
71.063103	22961.960938
74.630203	22086.839844
77.657097	22778.210938
87.044601	23660.349609
87.812798	49587.238281
88.040001	24022460.0
88.2686	42153.960938
89.185699	26263.269531
97.098198	21173.359375
114.019402	35365.921875
131.046097	36774.671875
201.2892	47460.839844
202.873001	37392.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122011
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidopropionic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122011
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122011
SCANS=3917
55.945599	7595.080078
57.7981	8474.959961
59.0135	470933.6875
59.0247	505826.40625
60.008598	35679.378906
71.013496	71556.21875
87.044701	33780.039062
87.812698	24195.550781
88.040001	9617048.0
88.268097	22565.539062
101.008797	7502.700195
114.019402	16805.669922
118.533798	8522.870117
131.035599	13362.200195
131.045807	15145.320312
166.851105	8766.919922
201.289093	24820.0
202.872696	24216.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122012
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidopropionic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122012
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122012
SCANS=3918
60.9599	18221.509766
63.087601	17585.689453
67.871101	21075.269531
87.0448	18532.75
88.040001	16490920.0
92.342003	18859.490234
114.019302	2000658.0
123.436996	23363.339844
129.593399	18106.880859
148.409698	18582.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122015
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ureidopropionic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CNC(=O)N)C(=O)O
INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)
INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122015
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122015
SCANS=3919
54.046902	30536.169922
56.654999	31293.310547
68.0271	25714.310547
80.919701	33031.25
88.040001	9753779.0
114.019302	1072654.0
141.183304	29684.240234
177.500305	27196.439453
198.562607	34415.070312
201.071899	41776.089844
201.289398	65937.5625
202.872192	60863.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122017
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH1924980 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=IJFXRHURBJZNAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122017
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122017
SCANS=3920
52.9062	5706.279785
65.039398	26530.400391
70.109596	4464.950195
70.396599	5670.279785
75.024002	4827.910156
93.027	69666.4375
93.034302	2231405.0
93.041702	238768.90625
93.045097	79628.828125
117.751404	5012.450195
118.767097	5376.040039
127.515297	5816.319824
136.892593	6911.720215
137.024307	640225.8125
137.037399	40531.121094
137.042892	23117.330078
147.464905	6092.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122019
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH1924980 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=IJFXRHURBJZNAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122019
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122019
SCANS=3921
65.039497	30411.029297
93.034401	2232041.0
93.041702	226161.09375
93.044998	80993.84375
126.914597	7379.470215
130.545395	7482.410156
137.024307	629748.8125
137.037399	35711.828125
160.3022	8486.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122021
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH1924980 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=IJFXRHURBJZNAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122021
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122021
SCANS=3922
51.4263	7403.540039
53.2089	7482.450195
62.722099	8980.200195
65.039803	14353.0
92.726898	8270.980469
92.817299	8332.049805
93.026802	47894.339844
93.034401	1533229.0
93.041801	167822.90625
93.045097	48469.429688
97.881798	8775.230469
121.971603	8340.599609
123.2836	8083.569824
137.024307	484054.0
137.037598	30725.039062
146.000305	8843.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122024
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH1924980 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=IJFXRHURBJZNAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122024
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122024
SCANS=3923
59.709702	5658.129883
65.039497	11220.879883
93.034401	690914.625
93.041801	75336.40625
93.044998	24469.279297
121.092102	6013.669922
129.683701	5707.899902
134.921295	5495.859863
137.024307	219168.796875
137.037094	13107.0
141.728607	6475.379883
165.522797	5134.629883
173.518997	11901.05957
197.5896	6475.850098
199.703796	6440.810059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122026
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH1924980 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=IJFXRHURBJZNAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122026
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122026
SCANS=3924
93.034302	299050.5
93.041702	29829.669922
93.045197	12236.700195
117.009903	3821.110107
117.019699	3627.189941
136.892502	3976.129883
137.024307	78781.179688
137.036697	5758.899902
183.316299	4243.509766
191.461899	3950.320068
202.1017	287.51001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122028
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH1924980 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=IJFXRHURBJZNAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122028
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122028
SCANS=3925
53.2472	370185.8125
57.091099	412813.0
65.039497	3089483.0
67.489304	375311.8125
93.034401	199439200.0
97.356102	419785.40625
104.598999	423988.40625
107.488503	385760.5
136.294098	429048.8125
137.024399	36326360.0
153.572998	439100.90625
171.311493	421173.09375
178.136902	434098.0
201.288101	766197.875
202.873093	612387.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122031
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH1924980 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=IJFXRHURBJZNAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122031
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122031
SCANS=3926
65.003098	530058.375
65.039299	3356040.0
93.034203	202280704.0
137.0242	35741780.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122034
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH1924980 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=IJFXRHURBJZNAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122034
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122034
SCANS=3927
64.508003	506224.3125
64.603203	434776.40625
65.039299	2308550.0
89.098999	504606.8125
93.034203	188367904.0
93.044998	4699537.0
130.710297	540514.875
131.3125	417133.3125
136.3936	443343.09375
137.0242	34466900.0
173.506302	445142.8125
201.070694	611793.375
201.289093	805336.3125
202.873001	996437.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122036
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH1924980 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=IJFXRHURBJZNAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122036
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122036
SCANS=3928
52.298	508903.8125
54.766899	450728.3125
62.756901	408929.3125
65.039299	2045387.0
78.909302	389572.5
90.953499	427925.5
93.034203	180777504.0
100.576698	457701.09375
137.0242	31152650.0
173.505493	707952.0
201.070602	715393.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122038
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH1924980 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=IJFXRHURBJZNAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122038
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122038
SCANS=3929
65.039299	2200716.0
81.624199	417091.09375
93.034203	158101600.0
111.5382	468727.40625
127.4487	417665.3125
137.0242	29004700.0
201.073898	490072.40625
201.288895	1206908.0
202.872894	1201124.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122040
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH1924980 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=IJFXRHURBJZNAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122040
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122040
SCANS=3930
53.687401	372073.09375
65.791801	327060.1875
82.550003	343262.09375
93.034203	150422704.0
107.071602	395594.0
129.865799	391377.6875
201.070297	692038.375
201.289795	1223422.0
202.871399	1103341.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122043
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH1924980 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=IJFXRHURBJZNAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122043
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122043
SCANS=3931
51.813099	405923.1875
58.918301	427847.90625
60.809601	412552.8125
69.325798	449990.59375
82.204102	505077.90625
93.034203	165963296.0
126.911201	482093.59375
128.861801	437206.6875
201.070297	838375.3125
201.288193	1637565.0
202.873993	1785806.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122045
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH1924980 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=IJFXRHURBJZNAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122045
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122045
SCANS=3932
67.236397	474718.90625
76.386597	450150.3125
93.034203	170004400.0
115.782799	498830.3125
141.973495	464785.8125
170.2621	523187.0
192.071106	423490.40625
201.071503	701658.8125
201.290298	1147117.0
202.871002	1314381.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122047
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH1924980 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=IJFXRHURBJZNAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122047
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122047
SCANS=3933
50.816399	530422.5
93.034203	138590896.0
95.056099	534234.875
111.411201	563222.125
122.762398	537329.375
201.071198	1131064.0
201.291199	851266.875
202.870804	723529.5
204.143707	571883.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122049
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH1924980 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(=O)O
INCHI=InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=IJFXRHURBJZNAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122049
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122049
SCANS=3934
55.496799	437147.40625
65.107101	424576.0
93.034203	107630304.0
93.2248	471742.8125
142.015594	468842.8125
201.070297	935703.875
201.290604	710906.6875
202.871994	997181.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122052
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122052
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122052
SCANS=3935
51.824299	3507.449951
65.003197	8515.219727
65.035202	65975.476562
65.039398	1764134.0
65.043701	292246.90625
65.045898	68244.203125
67.014198	79771.117188
67.0187	2235209.0
67.023201	351771.40625
67.025398	88495.789062
71.605698	3386.77002
81.904503	3767.72998
102.017502	3743.370117
109.029297	4594164.0
109.038597	377064.09375
109.042603	154775.40625
153.019104	4468118.0
153.0345	227981.703125
153.040695	153499.90625
156.761703	4090.159912
196.755905	3538.929932
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122054
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122054
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122054
SCANS=3936
62.9646	23923.949219
65.035202	157626.203125
65.039398	4468738.0
65.043701	730094.875
65.045898	183950.5
67.014198	175837.796875
67.0187	5424078.0
67.023201	864091.875
67.025398	226918.796875
98.240303	22332.109375
109.029297	11790650.0
109.038597	957591.125
109.042603	414436.5
115.448303	21395.630859
139.0755	20892.050781
153.019196	12887370.0
153.0345	686533.625
153.040802	442797.6875
162.643997	21085.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122057
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122057
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122057
SCANS=3937
65.039398	5716853.0
65.0438	905705.375
65.045898	235082.703125
67.0187	6797924.0
67.0233	1077016.0
67.025497	249321.40625
109.029404	15331250.0
109.038696	1262603.0
109.042702	532274.875
152.900497	59826.550781
153.019302	16851710.0
153.034607	889166.875
153.040894	573457.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122059
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122059
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122059
SCANS=3938
60.683701	55969.328125
65.039398	4498598.0
65.0438	752358.375
66.8162	58143.839844
67.0187	5089886.0
67.0233	812904.1875
67.025497	206001.0
74.2164	70506.742188
74.862297	55229.859375
92.735603	54486.21875
109.029404	12675570.0
109.038696	1089499.0
109.042702	399631.59375
125.340302	72496.476562
133.5849	57633.480469
153.019196	13905490.0
153.034607	774444.8125
153.040894	448636.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122062
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122062
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122062
SCANS=3939
65.039398	2629245.0
65.0438	434210.6875
65.045898	95021.59375
66.697899	51089.078125
67.0187	2936617.0
67.0233	454732.90625
80.837898	48711.839844
86.008301	50145.609375
109.029404	7101685.0
109.038696	614028.625
109.042702	239971.40625
111.123497	47299.589844
117.895302	49931.289062
153.019196	7410282.0
153.034607	414757.1875
153.041107	267461.6875
159.688507	52284.761719
165.742905	52444.078125
173.515793	97502.367188
198.524506	55631.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122064
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122064
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122064
SCANS=3940
57.3241	3329.659912
65.008003	3179.889893
65.039398	39049.839844
67.019096	7164.52002
83.515602	3320.97998
108.988403	11901.530273
109.029297	1527485.0
109.038696	133425.0
109.042702	56042.71875
114.925903	3381.030029
123.356598	3541.860107
135.009094	5381.009766
153.019196	36981.191406
173.498001	8216.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122066
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122066
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122066
SCANS=3941
65.039703	10586.540039
72.889999	6584.029785
80.145599	6874.359863
96.011597	6156.899902
108.989197	12769.259766
109.029404	506270.8125
109.038696	40156.0
109.042397	18573.400391
110.759598	6378.089844
153.019394	13331.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122068
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122068
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122068
SCANS=3942
60.640099	3965.149902
78.992104	3233.300049
108.988403	13313.639648
109.029297	92506.882812
109.038399	8078.870117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122071
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122071
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122071
SCANS=3943
50.502899	664659.375
65.039497	150485904.0
67.0187	138892400.0
109.029404	282032512.0
153.019302	197315104.0
201.289398	2022059.0
202.871796	1907929.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122072
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122072
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122072
SCANS=3944
56.9048	695238.625
57.020599	654001.8125
65.039398	138959392.0
65.043602	4513963.0
67.0187	129909696.0
75.2901	653462.1875
77.758698	679001.3125
87.634598	779342.8125
109.029404	252185600.0
126.253601	772777.375
139.214203	724675.875
153.019302	192825296.0
188.616104	785864.125
197.550293	686140.0
201.290405	853361.5
202.871796	1219487.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122075
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122075
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122075
SCANS=3945
57.974899	825986.8125
65.039497	157287504.0
65.045601	5284103.0
65.794899	754869.125
67.0187	146869200.0
67.025299	4631130.0
104.384903	777255.1875
109.029404	311343008.0
129.840897	833157.3125
137.235992	769346.375
153.019302	225323600.0
173.485107	976930.8125
201.291595	2147624.0
202.871796	1927776.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122077
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122077
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122077
SCANS=3946
65.003197	882056.6875
65.039398	153470496.0
65.043602	4799949.0
67.0187	144202896.0
79.956703	696188.6875
92.279198	727461.375
109.029404	305236992.0
119.430298	717137.625
153.019302	222796000.0
153.542892	771185.3125
201.072601	1102326.0
201.265305	753717.625
201.289597	1432251.0
202.873993	1014281.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122079
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122079
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122079
SCANS=3947
51.587299	703528.8125
56.259998	791445.8125
56.667301	772797.3125
56.9646	749485.625
62.003899	747880.3125
65.039398	151273600.0
65.043602	4836009.0
65.045502	4219209.0
65.515602	764925.8125
67.0187	136423392.0
67.025101	3758131.0
109.029404	307598912.0
112.845497	796619.6875
133.046997	1029722.0
144.645599	765325.5
152.922195	907832.0
153.019302	236993296.0
155.096603	875889.125
182.476501	853286.125
199.185501	795919.125
201.290695	1624962.0
202.872406	1676194.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122081
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122081
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122081
SCANS=3948
54.7187	676939.125
58.111301	745471.1875
65.036003	805410.375
65.039497	9085469.0
67.018997	1185986.0
74.103401	690626.125
109.029503	249048992.0
112.257401	597644.625
128.918106	696955.0
148.371902	771308.125
151.598495	672884.125
153.019196	1679235.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122084
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122084
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122084
SCANS=3949
57.681702	609279.8125
65.039299	11137360.0
86.926598	712714.6875
109.029297	284660800.0
138.366302	734417.5
153.018906	1299431.0
201.071198	1088844.0
201.290497	1446244.0
202.436096	849482.0
202.869202	1836237.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122086
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122086
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122086
SCANS=3950
65.039299	11205760.0
67.018799	926528.125
75.876701	787837.875
104.375198	861500.625
109.029297	295052608.0
109.7342	826152.625
153.018707	1588025.0
201.289398	1944552.0
202.873795	1699783.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122088
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122088
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122088
SCANS=3951
65.039299	12211430.0
67.0186	1715833.0
67.5065	670640.875
76.016197	692747.875
89.215202	671797.5
92.7911	667664.8125
107.0625	726302.5
109.029297	314988704.0
152.249893	709765.3125
153.019196	1848636.0
201.289993	1627754.0
202.871307	1959106.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122090
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,4-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)O)C(=O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122090
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122090
SCANS=3952
50.8125	734089.625
56.588902	742939.375
62.321098	723388.375
65.039299	13519800.0
75.428299	747918.5
88.670403	786917.3125
109.029297	311677696.0
153.019608	1786262.0
180.365097	804845.8125
201.072006	1372884.0
201.290604	1636090.0
202.870193	1858614.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122093
PEPMASS=154.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Histidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122093
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122093
SCANS=3953
50.437599	3228.129883
52.0191	3539.149902
57.486	3407.780029
66.034698	29780.890625
66.039001	4858.379883
67.029999	61796.738281
67.0345	7881.819824
72.008797	44038.75
74.024597	11486.919922
74.029099	4284.870117
74.834602	3366.850098
80.037697	68721.9375
80.043701	10489.75
81.045601	69437.976562
90.460602	3681.449951
93.045601	412957.5
93.053001	46569.878906
93.056297	13639.610352
105.1381	3747.360107
108.056702	33945.011719
109.040497	17959.419922
110.072197	76083.8125
117.682701	4054.830078
118.041199	16165.179688
118.0504	5714.839844
134.351196	3390.419922
136.051605	64135.378906
137.035599	197971.59375
137.048492	13805.150391
154.062103	701591.875
154.077606	40043.96875
154.084	23188.960938
202.102203	298.440002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122095
PEPMASS=154.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Histidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122095
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122095
SCANS=3954
66.034698	24680.320312
67.029999	72297.796875
67.0345	12264.19043
72.008904	44664.75
74.024902	6658.509766
80.037804	75584.726562
81.045601	68241.382812
81.292198	3239.879883
88.431198	3790.449951
93.045601	401825.6875
93.053001	44507.960938
93.056297	12619.179688
100.728104	3652.649902
108.056602	34570.929688
109.040497	17603.310547
110.072197	77917.5625
118.041	11957.75
136.051605	53468.359375
137.035599	192720.59375
154.062103	721937.625
154.077606	39295.980469
154.083893	23590.740234
173.495407	6432.100098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122097
PEPMASS=154.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Histidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122097
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122097
SCANS=3955
66.034698	11409.589844
67.0299	35536.441406
72.008797	19351.890625
74.024902	5446.129883
80.037804	38986.359375
80.043602	8838.429688
81.045601	41461.25
93.045601	218174.703125
93.052902	20299.640625
108.056602	21043.820312
109.040901	10313.679688
110.072197	40359.25
110.081299	4696.910156
118.041199	8457.80957
136.051498	26599.800781
137.035507	109499.203125
154.062103	382607.59375
154.077499	20784.900391
154.084305	10961.150391
173.498306	8772.900391
189.556198	3332.790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122099
PEPMASS=154.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Histidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122099
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122099
SCANS=3956
59.013802	180364.90625
65.014503	4377.689941
66.034897	45055.480469
67.030098	103894.601562
72.009003	68115.632812
74.024696	12280.919922
76.9701	7039.189941
80.037903	113429.398438
81.0457	117079.296875
81.0513	6911.290039
93.0457	608414.5
108.056801	55353.230469
109.040802	29394.220703
110.033203	6397.740234
110.072502	101133.101562
118.041199	17280.0
136.051697	66463.101562
137.035706	237681.703125
137.136795	3585.159912
141.415497	3777.790039
154.062302	619646.375
201.071396	6974.509766
201.289307	7992.529785
202.874695	8188.890137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122102
PEPMASS=154.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Histidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122102
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122102
SCANS=3957
59.013802	170204.90625
66.034897	35450.769531
66.9561	3431.100098
67.030098	92402.078125
72.009003	60615.628906
74.024803	11434.589844
80.037903	115927.5
81.0457	105907.898438
88.205597	4656.52002
93.045799	536570.125
108.056801	42129.269531
109.040901	17947.990234
110.072502	90603.179688
118.0411	17966.089844
136.051697	60893.800781
137.035706	221053.90625
138.742706	3442.060059
154.062302	576805.375
201.071106	8734.709961
201.287201	11709.019531
202.874802	11718.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122104
PEPMASS=154.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Histidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122104
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122104
SCANS=3958
59.013599	161218.09375
66.034698	38899.910156
67.029999	90478.6875
72.008904	63531.730469
74.024498	17911.779297
80.037697	98556.46875
81.045601	104360.398438
93.045502	539188.625
93.056297	14001.389648
108.056702	50468.53125
109.040703	22983.189453
110.033203	5393.060059
110.064903	5324.319824
110.072304	94573.453125
118.040901	17423.789062
132.621002	3952.77002
136.051407	61784.488281
137.035507	246284.703125
154.062195	574401.3125
154.948303	4655.089844
158.416794	3548.300049
188.572098	3886.5
201.071701	4989.569824
201.291107	9118.799805
202.870697	9580.040039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122106
PEPMASS=154.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Histidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122106
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122106
SCANS=3959
59.013802	169938.40625
65.014397	3532.209961
66.034897	42226.609375
67.030098	93552.78125
72.009003	62504.660156
74.024597	11885.650391
76.969902	5027.080078
80.037903	104169.0
81.045799	115422.601562
93.0457	554753.3125
108.056702	39838.519531
109.040703	30596.150391
110.072502	91339.117188
118.041199	14859.799805
136.051697	60267.5
137.035599	228779.203125
154.062302	608418.3125
158.896698	4192.410156
201.288406	7939.430176
202.873306	6100.310059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122109
PEPMASS=154.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Histidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122109
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122109
SCANS=3960
59.013802	145246.5
65.831001	4250.310059
66.034798	31928.130859
67.030098	85640.789062
72.009003	63479.5
73.440697	3588.969971
74.024696	13771.160156
76.969704	3549.179932
80.037903	103518.601562
81.0457	105367.398438
81.051201	5702.419922
84.318901	3457.669922
84.7761	3471.790039
93.0457	511353.8125
93.181702	4505.02002
95.056	3458.699951
106.567001	3290.659912
108.056801	40778.320312
109.040703	21232.349609
110.0336	4249.180176
110.072502	93439.0625
118.041	18852.710938
125.133202	4016.719971
136.051697	51953.960938
137.035706	215997.796875
148.205597	3640.879883
154.062302	587737.875
155.129807	4522.319824
186.219604	3974.419922
201.068802	4013.379883
201.290802	6752.740234
202.871796	7475.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122111
PEPMASS=154.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Histidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122111
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122111
SCANS=3961
56.988201	3520.320068
58.886299	3187.570068
59.0135	19500.800781
59.1614	3365.120117
62.176498	3248.070068
72.008797	17496.619141
81.045403	7563.410156
93.045403	73845.0
108.056503	31821.119141
109.040497	42232.429688
110.072098	61447.089844
118.040901	23417.359375
132.179993	3901.129883
136.051407	335625.0
137.0354	461172.59375
154.062103	17869.279297
193.381302	3141.780029
201.071793	5930.060059
201.288193	10824.660156
202.873703	10057.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122113
PEPMASS=154.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Histidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122113
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122113
SCANS=3962
59.013401	17852.490234
63.935001	4063.189941
72.008797	25689.919922
81.045403	5082.040039
93.039597	4339.419922
93.045403	58618.46875
108.056503	32673.039062
109.040497	48521.320312
110.072098	50946.339844
118.040802	19527.679688
136.051407	300906.09375
137.0354	435978.8125
137.877899	3925.550049
154.0625	18103.839844
201.289597	12293.790039
202.872803	11614.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122115
PEPMASS=154.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Histidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122115
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122115
SCANS=3963
52.118099	3630.370117
55.661201	3767.590088
56.895401	3293.790039
59.013699	14454.299805
65.254303	3350.530029
72.008904	22967.710938
81.0457	4953.600098
93.045601	70957.359375
104.549698	3377.409912
108.056602	36794.179688
109.040802	45825.96875
110.072304	71444.15625
118.0411	27545.140625
136.051605	330031.09375
137.035599	460366.1875
154.062393	22284.609375
201.071304	5681.740234
201.2892	5066.930176
202.873199	4834.02002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122116
PEPMASS=154.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Histidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122116
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122116
SCANS=3964
51.785999	3437.149902
59.013699	13705.730469
59.659401	3491.51001
62.424099	3376.409912
63.645901	3431.560059
66.976303	3156.360107
72.008904	16365.849609
72.562401	3358.929932
81.045799	6775.919922
91.7686	3407.679932
93.0457	65772.3125
94.939201	3367.310059
108.056602	28994.230469
109.040703	47831.089844
110.072403	56595.539062
118.0411	22139.820312
136.039597	5982.399902
136.051605	308492.0
137.035599	439954.59375
154.062393	18031.349609
183.105804	3437.560059
201.289597	4602.589844
202.872192	4542.569824
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122118
PEPMASS=154.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Histidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122118
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122118
SCANS=3965
55.5644	3214.52002
59.013599	20669.960938
63.7015	3334.439941
72.008904	21355.720703
81.535599	3672.23999
93.045601	66739.210938
100.880699	3728.330078
108.056801	26856.080078
109.040802	49131.621094
110.072304	62424.75
118.0411	20003.919922
136.051605	336267.1875
137.035599	444330.3125
146.646805	4214.990234
154.062393	21847.330078
184.587799	3658.340088
201.070099	4765.930176
201.290207	6271.509766
202.872406	5407.02002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122121
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyladipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
INCHIAUX=SYEOWUNSTUDKGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122121
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122121
SCANS=3966
62.855999	8418.509766
68.995499	578932.1875
69.000298	90005.703125
76.102097	8452.040039
76.707603	11223.400391
80.026497	83401.75
81.034401	449261.3125
81.040398	59146.890625
94.937897	7701.819824
95.050003	1007267.0
95.057701	103149.101562
95.060997	36497.121094
97.065598	4683706.0
97.073402	470534.3125
97.077003	175892.203125
98.555603	8127.439941
110.027702	8612.110352
112.985397	228959.09375
112.995201	18562.419922
115.076302	4644042.0
115.086502	359991.1875
115.090698	156350.5
141.055603	83789.679688
143.891205	8785.849609
150.140701	9707.049805
159.066101	3294153.0
159.082504	170692.703125
159.089096	105458.898438
173.494507	16224.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122123
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyladipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
INCHIAUX=SYEOWUNSTUDKGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122123
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122123
SCANS=3967
68.995499	656944.125
69.000298	98728.226562
74.7062	24355.099609
80.026604	76733.976562
80.558403	27269.679688
81.034401	651261.3125
81.040298	69040.476562
95.050003	1501538.0
95.057602	155131.40625
95.380096	29146.060547
97.065598	6625783.0
97.073502	644798.8125
97.077003	239251.5
108.1035	27220.820312
112.985497	286449.59375
115.076302	6907903.0
115.086502	534825.3125
115.090698	227612.796875
141.055695	119914.5
159.066193	4736118.0
159.082397	243792.0
159.089294	150115.59375
171.577896	24621.259766
177.706497	32228.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122126
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyladipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
INCHIAUX=SYEOWUNSTUDKGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122126
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122126
SCANS=3968
68.995499	789028.375
69.000298	128547.0
80.026398	113511.898438
81.034302	489840.1875
81.0401	61242.191406
95.050003	1174828.0
95.057701	114452.203125
97.065598	5492869.0
97.073502	541604.125
97.077103	199143.40625
112.985497	270535.8125
115.076302	5644890.0
115.086502	431620.40625
115.090698	191665.5
140.108002	30540.380859
141.055801	105896.203125
142.077896	31028.720703
159.066193	3922411.0
159.082504	193053.203125
159.089005	134865.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122128
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyladipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
INCHIAUX=SYEOWUNSTUDKGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122128
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122128
SCANS=3969
50.237801	23648.810547
56.4039	22194.339844
68.056503	26841.960938
68.995499	748508.8125
69.000298	116863.898438
69.326401	24268.660156
80.026901	35937.871094
81.034302	297309.0
81.040199	39204.039062
95.050003	773901.8125
95.057602	77781.921875
96.399101	25891.869141
97.065598	3422489.0
97.073502	349032.09375
97.077003	126542.601562
112.985397	289899.90625
115.076302	3411975.0
115.086502	263016.40625
115.090698	121348.203125
141.055801	69024.453125
152.125793	22396.029297
159.066101	2265776.0
184.547607	22481.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122130
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyladipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
INCHIAUX=SYEOWUNSTUDKGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122130
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122130
SCANS=3970
57.172401	13211.700195
68.995499	800886.625
69.000298	123198.203125
72.136101	14644.769531
80.0271	19342.439453
81.034401	117408.296875
91.725998	12154.889648
95.050003	266323.09375
95.057503	23097.900391
97.065697	1333682.0
97.073502	131715.296875
97.077103	55912.300781
103.474503	14061.879883
112.985497	320773.1875
115.076302	1406307.0
115.086502	102394.5
115.090698	49321.371094
141.056107	28149.070312
159.066193	973998.0
159.082504	57113.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122132
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyladipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
INCHIAUX=SYEOWUNSTUDKGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122132
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122132
SCANS=3971
52.938599	158912.203125
55.4589	164898.796875
60.777302	163220.203125
61.287201	206308.59375
77.738098	171341.296875
80.026703	2016489.0
81.0345	11431690.0
95.050102	27135400.0
97.065697	104985600.0
97.330101	265489.6875
99.925598	582437.6875
115.076401	100612200.0
115.417099	231119.5
116.928497	1183919.0
127.060501	176144.5
135.234802	168012.796875
141.055603	4389609.0
159.066406	44374832.0
198.909805	182497.5
201.288498	337049.5
202.873001	329341.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122134
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyladipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
INCHIAUX=SYEOWUNSTUDKGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122134
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122134
SCANS=3972
54.011002	323190.1875
65.269897	306436.3125
71.037498	321591.09375
80.026703	3486548.0
81.0345	16940990.0
95.050102	36935120.0
97.065697	150458096.0
97.330002	326100.90625
99.9254	702476.625
114.737099	372807.6875
115.076401	143627696.0
115.416702	411062.8125
116.9282	1299261.0
125.036598	303323.09375
141.055603	7087049.0
148.277206	343696.59375
159.066406	63790720.0
173.502502	386304.6875
201.289093	720448.3125
202.872894	842563.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122136
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyladipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
INCHIAUX=SYEOWUNSTUDKGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122136
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122136
SCANS=3973
50.959301	413113.6875
53.6078	413367.90625
64.656799	450348.3125
78.073097	409691.6875
80.026802	2221997.0
81.0345	10278630.0
95.050102	21862300.0
97.065697	93233592.0
99.925598	687663.125
109.460297	371499.8125
115.076401	89450496.0
116.928596	1300879.0
141.055695	4827683.0
159.066406	38247592.0
196.824905	444691.6875
201.071594	751857.5
201.288895	991824.375
202.873306	1238126.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122139
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyladipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
INCHIAUX=SYEOWUNSTUDKGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122139
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122139
SCANS=3974
80.026703	595395.375
81.034302	2816792.0
85.725403	334343.6875
95.050003	7285716.0
96.068001	293305.1875
97.065498	27802030.0
99.925499	1530804.0
114.9487	443040.5
115.076302	27544810.0
116.928299	3168360.0
141.055496	1288279.0
158.939896	377481.3125
159.066299	11389530.0
201.194	385185.59375
201.290604	387371.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122141
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyladipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
INCHIAUX=SYEOWUNSTUDKGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122141
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122141
SCANS=3975
80.026703	217888.0
81.034203	1281914.0
84.938499	190856.90625
95.049797	2615259.0
97.065399	10911370.0
99.9254	969941.3125
114.9487	439649.90625
115.076202	9799628.0
116.9282	1953707.0
141.055298	465732.6875
153.982605	94129.140625
158.939499	144384.296875
159.066299	4588691.0
172.760498	94538.117188
201.289703	98824.132812
202.871994	149335.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122143
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methyladipic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CCC(=O)O)CC(=O)O
INCHI=InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
INCHIAUX=SYEOWUNSTUDKGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122143
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122143
SCANS=3976
52.821701	55080.179688
54.771999	60330.851562
66.984398	66775.15625
81.034302	184399.40625
85.835899	80988.851562
95.050201	711491.6875
96.802597	186004.09375
97.065697	149965600.0
97.330002	180700.203125
114.736801	148756.796875
114.949402	176237.796875
115.076401	90122512.0
115.417397	127583.203125
116.928398	278114.0
141.055695	10517950.0
159.066406	10827030.0
169.905807	69743.4375
202.874405	100022.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122145
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gallic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)C(=O)O
INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122145
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122145
SCANS=3977
51.0238	73207.0625
51.026901	16586.509766
53.002998	15535.320312
55.0187	16371.290039
58.6791	4034.23999
60.780399	4331.390137
67.0187	51231.199219
67.023201	11852.910156
69.034302	509041.5
69.039101	78824.03125
69.041397	18405.710938
79.0187	82118.507812
79.0243	8958.780273
80.026604	9573.330078
81.034401	251689.796875
81.040398	32908.261719
83.013702	28012.980469
90.688904	4381.879883
95.013603	24380.070312
97.029297	355854.3125
97.037201	36683.789062
107.013802	27100.900391
108.0215	24198.560547
123.008698	35898.820312
124.016403	255304.59375
124.027901	20693.089844
125.0243	4252652.0
125.035698	296457.3125
125.040497	151886.296875
169.014206	2019965.0
169.031799	100329.101562
169.0392	64183.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122148
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gallic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)C(=O)O
INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122148
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122148
SCANS=3978
51.0238	99912.992188
51.026699	25014.509766
53.0033	26925.699219
55.018902	15762.589844
67.0187	77886.132812
69.034401	724714.3125
69.0392	113971.703125
79.018799	126140.0
79.024399	29780.199219
81.034401	413746.8125
81.040497	54668.140625
83.013603	43611.988281
95.013702	39988.398438
97.029297	589116.625
97.037201	66269.679688
107.013603	47492.960938
107.021301	15796.459961
108.021599	46819.890625
123.008499	52068.839844
124.016403	407298.1875
124.027702	30337.919922
125.0243	7027853.0
125.035698	511085.0
125.040604	233787.796875
169.014206	3515612.0
169.031799	177143.59375
169.039307	114749.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122150
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gallic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)C(=O)O
INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122150
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122150
SCANS=3979
51.0238	91039.078125
51.026798	31609.660156
53.0033	35779.320312
53.005798	21427.189453
55.018902	18768.429688
57.819401	19800.109375
67.018799	69533.203125
69.034302	648234.3125
69.039101	104868.296875
73.948601	16135.299805
79.018799	108346.898438
80.026703	22120.570312
81.034302	385978.6875
81.040497	56184.109375
83.014	29426.179688
95.014297	34080.851562
97.029198	510292.3125
97.037201	52226.769531
107.014397	35879.25
108.022202	34934.789062
118.545197	19407.880859
123.008499	55038.949219
124.016296	381590.0
125.0242	6498468.0
125.035698	465780.3125
125.040497	218741.296875
169.014099	3312999.0
169.031799	170850.796875
169.039307	95380.507812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122151
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gallic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)C(=O)O
INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122151
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122151
SCANS=3980
51.023899	53842.558594
51.026199	27288.160156
53.903099	15416.929688
67.019096	29209.169922
69.034401	360364.8125
69.039101	62661.539062
79.0187	89496.226562
81.034401	172693.203125
83.013901	24123.890625
88.699799	17674.539062
95.014	21997.929688
97.029297	285564.6875
107.014397	28922.800781
108.021896	28719.589844
123.009201	35036.140625
124.016403	222773.59375
125.0243	3568997.0
125.035698	253060.796875
125.040497	117843.398438
169.014206	1739172.0
169.031601	84406.210938
169.039398	52380.25
178.966904	17621.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122153
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gallic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)C(=O)O
INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122153
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122153
SCANS=3981
51.024101	17065.269531
51.026501	10206.269531
58.179501	8834.480469
67.018997	19620.470703
69.034302	144078.796875
69.039101	24314.210938
79.018997	20811.869141
81.034401	78401.28125
83.014	14246.860352
83.686096	10089.360352
94.379402	9714.75
97.029297	115538.101562
123.008797	19014.039062
124.016403	96515.921875
125.0243	1515094.0
125.035698	123522.898438
125.040703	47894.191406
169.014206	785192.125
169.031693	43877.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122155
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gallic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)C(=O)O
INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122155
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122155
SCANS=3982
51.023701	249876.296875
53.003201	27694.099609
61.483898	27963.289062
67.018799	94535.75
69.034401	1069627.0
69.192703	27600.609375
79.018799	228679.90625
80.026802	33159.859375
81.034302	625626.875
82.315804	24057.449219
83.013802	58203.800781
95.013298	54120.570312
97.029198	786699.1875
107.013901	111232.101562
108.0215	35159.339844
123.008904	76244.851562
124.016502	506748.90625
125.024399	9574376.0
125.411797	26313.519531
169.014206	3434555.0
201.287399	73651.328125
202.873901	72951.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122157
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gallic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)C(=O)O
INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122157
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122157
SCANS=3983
51.0238	275045.1875
53.003201	33906.601562
55.018799	52724.53125
55.2192	21171.75
67.0186	102648.796875
69.034401	1049574.0
70.487198	23295.130859
79.0187	223868.59375
81.034302	514131.5
83.013702	51771.800781
95.013496	39342.53125
97.022697	40774.660156
97.029198	750650.8125
107.013702	91918.65625
108.0215	49634.5
118.037003	22191.070312
119.498901	25530.460938
123.0084	55848.761719
124.016502	505980.3125
125.0243	8571331.0
136.746597	24424.880859
159.7854	24246.929688
169.014206	2924065.0
171.259293	21734.869141
201.069595	30144.009766
201.288696	66971.257812
202.872498	50493.441406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122159
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gallic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)C(=O)O
INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122159
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122159
SCANS=3984
51.0238	280585.6875
53.003101	27474.320312
55.018799	34927.898438
60.352001	20901.330078
67.0186	77467.59375
69.034401	1059330.0
73.088097	18857.929688
79.018799	235684.40625
80.026802	23925.480469
81.034302	505406.09375
83.013603	70508.023438
84.138397	20147.230469
95.013702	46897.089844
97.029198	692175.625
107.013901	103986.101562
108.021599	51788.289062
123.0084	57091.648438
124.016502	490061.6875
125.0243	8176972.0
169.014206	2928148.0
201.286194	39227.210938
202.874496	43016.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122161
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gallic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)C(=O)O
INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122161
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122161
SCANS=3985
51.023998	237433.703125
53.003101	22368.990234
55.0187	37183.480469
67.018898	107423.703125
69.0345	1040220.0
78.7024	23435.910156
79.018898	220473.296875
79.098999	25464.699219
81.0345	550580.875
83.013802	57389.679688
94.042	25317.660156
95.013702	47858.359375
97.029297	657723.625
107.014	86612.46875
108.0214	44493.289062
123.008698	39929.28125
124.016701	445862.8125
125.024498	7952663.0
169.014297	2796379.0
201.071304	48806.640625
201.289307	44258.53125
202.874298	36776.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122163
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gallic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)C(=O)O
INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122163
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122163
SCANS=3986
51.0238	231948.5
53.003101	23383.990234
54.816502	20084.929688
55.018799	40928.71875
63.489101	18311.490234
67.0187	110987.0
69.034401	1010823.0
71.895699	18685.220703
73.505402	19351.779297
78.315002	21927.900391
79.0187	232374.203125
79.806801	21776.869141
80.026703	24208.210938
81.034302	507481.90625
83.013603	55038.421875
89.323898	20086.810547
95.013802	45103.71875
97.029198	667687.3125
107.013802	108323.703125
108.021698	53258.851562
123.009003	62780.609375
124.016502	458673.90625
125.024399	8028147.0
169.014206	2792134.0
169.028793	40143.808594
169.048706	25376.779297
201.072205	21496.169922
201.290405	34332.578125
202.872604	26009.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122166
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gallic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)C(=O)O
INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122166
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122166
SCANS=3987
50.1227	32124.859375
125.0242	17528010.0
201.071503	43755.789062
201.290497	48195.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122168
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gallic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)C(=O)O
INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122168
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122168
SCANS=3988
58.664299	24521.359375
124.640198	38318.691406
125.024399	19777550.0
125.409698	42851.300781
149.551407	24811.179688
163.926697	27651.669922
169.014099	47086.121094
201.290298	66327.726562
202.871002	80848.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122169
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gallic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)C(=O)O
INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122169
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122169
SCANS=3989
54.423698	7496.370117
58.0256	8017.799805
124.639099	34812.070312
125.024101	17557600.0
125.410698	34845.050781
169.014099	33738.039062
170.017105	16382.099609
194.617599	9131.639648
201.071899	20037.589844
201.289398	20002.630859
202.873398	19325.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122172
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gallic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)C(=O)O
INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122172
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122172
SCANS=3990
51.7677	9248.240234
64.538597	8489.160156
73.837097	7586.669922
124.6409	20442.490234
125.0242	15582750.0
125.409698	18744.810547
126.452599	9512.980469
169.013901	41066.289062
201.291794	10793.849609
202.870895	11693.879883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122174
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gallic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(cc(c(c1O)O)O)C(=O)O
INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122174
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122174
SCANS=3991
54.437199	7247.069824
55.9636	7775.02002
59.265999	8691.610352
79.101097	10380.629883
81.034203	8820.969727
112.0401	10250.679688
112.424797	8487.19043
124.641098	27943.220703
125.0242	11703000.0
125.409302	28803.640625
169.014893	16743.519531
201.071106	12458.129883
201.291901	24765.539062
202.871597	19494.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122176
PEPMASS=173.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Arginine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122176
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122176
SCANS=3992
51.1912	3392.909912
53.089401	3715.76001
58.041	7760.839844
83.061699	7842.97998
84.957703	6081.799805
87.483704	3544.800049
100.952301	10720.790039
100.958702	3281.610107
104.164803	3194.870117
111.082397	5635.589844
112.0886	7003.02002
114.056	16765.310547
116.947197	52594.359375
128.947693	7691.439941
128.957306	4091.169922
131.082504	1200951.0
131.094696	83087.039062
131.100006	41208.511719
144.941895	10030.080078
156.077896	52402.398438
173.104401	118123.203125
173.122498	6071.740234
173.497406	5963.799805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122178
PEPMASS=173.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Arginine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122178
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122178
SCANS=3993
58.0411	8521.179688
58.0438	4107.330078
74.865303	3316.419922
75.614502	4120.529785
83.061699	7101.589844
84.957802	6771.669922
97.084602	3499.159912
100.952202	10247.769531
102.533997	3182.570068
111.081497	8685.719727
111.983803	3338.800049
112.088699	5337.279785
114.056	16456.359375
116.947197	54475.769531
116.957298	5708.509766
120.739502	3346.669922
128.947006	9896.349609
131.082504	991920.125
131.094696	69214.476562
131.100006	32260.050781
144.942703	6256.189941
153.997894	3495.48999
156.077896	46772.0
173.082001	3996.22998
173.104401	95339.890625
173.517899	6675.109863
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122180
PEPMASS=173.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Arginine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122180
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122180
SCANS=3994
50.5079	3451.090088
58.0411	7930.97998
61.349899	3156.810059
69.055	3856.659912
83.061096	4053.23999
84.957703	6625.759766
100.952698	7420.459961
106.326401	3366.850098
111.082199	5881.109863
114.056503	9012.099609
115.534103	3791.639893
116.947197	54444.5
116.957199	4681.609863
128.947205	11198.450195
131.082504	563009.875
131.094604	37853.878906
131.100006	20700.060547
144.9422	7683.419922
156.078003	23027.300781
173.081696	6492.149902
173.104401	57439.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122183
PEPMASS=173.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Arginine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122183
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122183
SCANS=3995
50.920399	13987.169922
58.041	147868.09375
72.009102	15745.820312
75.0084	15109.599609
76.970001	65869.921875
83.061302	91568.570312
85.077103	53115.171875
92.663399	13999.620117
94.405701	14402.94043
110.072601	16600.759766
112.087997	81266.328125
113.072098	64126.039062
114.056	205051.796875
130.670303	25980.640625
131.082596	12049270.0
131.496994	16889.160156
154.932999	26072.25
154.947495	456902.5
156.077896	383600.40625
172.957199	49649.78125
173.104401	780454.8125
190.484604	14611.679688
194.149094	13742.209961
201.289597	46614.070312
202.872604	32090.400391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122184
PEPMASS=173.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Arginine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122184
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122184
SCANS=3996
52.7183	16165.509766
53.226101	15584.75
58.040901	126936.101562
61.4436	20452.380859
72.168198	14832.990234
73.689499	15900.030273
76.969902	59307.140625
83.061203	90813.4375
85.076797	56144.589844
112.087898	89148.601562
113.071999	59658.410156
114.055901	150423.5
130.670303	27948.169922
131.082596	11874060.0
131.496902	21783.039062
154.947296	478977.90625
156.077896	414705.40625
156.091095	25683.009766
163.719299	17045.490234
171.063797	17708.800781
172.958496	22123.869141
173.104294	698717.625
201.288498	44527.140625
202.872604	49202.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122186
PEPMASS=173.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Arginine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122186
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122186
SCANS=3997
58.040901	144684.5
60.729	17185.890625
63.727699	15266.330078
66.162598	19363.779297
76.969902	72993.15625
83.061302	83855.632812
85.076897	73089.953125
112.087997	85566.039062
113.071999	54746.949219
114.055901	195894.203125
130.669495	19917.880859
131.082596	12423180.0
131.497498	24032.339844
154.947403	538237.375
156.077896	410809.90625
172.958496	36756.46875
173.104294	850892.875
174.091995	17783.189453
201.022797	20702.740234
201.2901	43806.578125
202.873306	38241.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122189
PEPMASS=173.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Arginine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122189
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122189
SCANS=3998
58.040798	132392.5
76.969803	74672.21875
82.689796	14880.549805
83.061302	73295.953125
85.076897	48231.730469
99.816399	17029.0
112.087799	69327.171875
113.0718	25776.359375
114.056	171084.0
130.670593	19848.779297
131.082504	10610680.0
131.497299	31454.769531
154.947296	546960.125
156.077896	343973.0
172.957703	52762.339844
173.104294	687848.875
201.070007	24276.470703
201.289398	61301.488281
202.872299	57251.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122191
PEPMASS=173.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Arginine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122191
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122191
SCANS=3999
58.040901	124435.203125
60.550598	16337.349609
76.969902	72569.953125
83.061302	86112.578125
85.076698	47058.75
86.212799	16282.370117
94.980103	25041.830078
112.087898	67967.328125
113.072098	47037.03125
114.055901	147168.5
130.670502	25016.310547
131.082596	10554910.0
131.496796	28668.740234
154.947403	491922.0
156.077896	349064.90625
167.834702	16760.089844
172.957596	30748.490234
173.104294	648202.875
173.503403	18986.140625
183.684998	19418.419922
190.8685	15585.669922
201.289993	53322.148438
202.872498	48254.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122193
PEPMASS=173.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Arginine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122193
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122193
SCANS=4000
53.1269	8538.540039
54.448399	8561.469727
67.715401	8541.599609
84.264801	9808.419922
89.510803	8693.679688
95.542702	9654.980469
111.081497	14643.160156
114.056	42673.210938
130.670502	23257.339844
131.082596	15427340.0
131.497101	25720.640625
133.573807	10751.910156
154.947495	350873.8125
155.094406	24921.900391
155.946503	15950.19043
156.077896	1951646.0
172.957794	18116.380859
173.485107	12865.490234
201.289597	20141.900391
202.872604	19269.150391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122195
PEPMASS=173.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Arginine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122195
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122195
SCANS=4001
67.9272	15343.410156
71.998001	14611.69043
114.056	21314.349609
130.670807	25532.369141
131.082504	15857770.0
131.496597	31102.460938
154.947403	361163.5
155.095093	17962.869141
156.077896	1930790.0
201.290405	32845.300781
202.871399	43245.421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122197
PEPMASS=173.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Arginine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122197
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122197
SCANS=4002
60.2999	13475.80957
73.514297	17220.109375
101.486603	15212.910156
114.056503	25645.359375
131.082596	13398740.0
154.947495	362068.90625
155.095001	23186.650391
156.077896	1688241.0
172.957504	21785.769531
173.485001	20196.800781
201.071304	28526.25
201.289093	27455.609375
202.872604	21692.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122199
PEPMASS=173.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Arginine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122199
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122199
SCANS=4003
74.276001	14211.929688
99.098503	16192.660156
111.080902	13256.700195
114.0569	16684.929688
130.670593	14969.830078
131.082596	10943980.0
131.497101	20573.890625
154.947296	125883.398438
155.093994	15148.030273
156.077896	1304569.0
173.482605	14552.820312
201.071594	18887.439453
201.290298	28528.210938
202.871994	33886.808594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122201
PEPMASS=173.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-Arginine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=N)N
INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122201
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122201
SCANS=4004
51.002102	6779.089844
53.148899	7231.529785
67.3843	7654.990234
67.421097	7480.390137
74.188004	7406.310059
79.653503	8569.230469
84.417198	7280.799805
111.081802	13275.089844
114.056	7992.399902
131.082703	5860838.0
154.947495	20726.070312
156.078003	701564.875
173.487793	14407.679688
201.070099	19234.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122203
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenyllactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)(C(=O)O)O
INCHI=InChI=1S/C9H10O4/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,10,13H,1H3,(H,11,12)
INCHIAUX=HXIPUYVSSGKLFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122203
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122203
SCANS=4005
54.263401	3541.860107
68.995499	24862.320312
72.992798	279434.8125
72.998001	41788.640625
73.000397	10590.320312
74.000603	26292.529297
86.986504	7236.350098
92.9935	51127.601562
93.034401	29087.429688
95.050499	4962.540039
106.042198	21064.609375
107.050102	97817.289062
107.0588	6979.709961
107.063499	4490.549805
112.985497	129931.398438
112.995102	11493.389648
117.0345	40911.480469
119.050003	490180.6875
119.060799	38520.179688
119.065102	16138.25
123.044998	19489.289062
126.979698	4111.080078
132.021698	9774.860352
133.029495	23421.640625
134.037094	369788.5
134.050003	24260.919922
135.044998	1007793.0
135.0578	65622.65625
135.063202	35990.308594
136.983505	68132.40625
163.039993	1012739.0
163.056595	54675.898438
163.063797	32680.990234
180.973099	16082.94043
181.050507	962295.1875
181.070496	41619.160156
181.0784	32706.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122205
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenyllactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)(C(=O)O)O
INCHI=InChI=1S/C9H10O4/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,10,13H,1H3,(H,11,12)
INCHIAUX=HXIPUYVSSGKLFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122205
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122205
SCANS=4006
60.120602	7755.970215
68.995903	12924.969727
72.992798	546417.6875
72.998001	77882.929688
73.000397	21451.050781
74.000702	49125.148438
74.737297	6881.75
79.794403	7226.140137
92.9935	47816.339844
93.034401	70291.523438
95.050301	11717.490234
100.8367	7566.220215
101.307098	6433.660156
106.042099	44680.738281
107.050003	192307.703125
107.058998	14904.599609
112.985497	93308.40625
117.034401	87931.890625
119.050003	1017737.0
119.060699	78546.5625
119.065102	32440.460938
123.044899	26236.960938
123.053902	8243.889648
132.022095	12953.75
133.029495	38021.191406
134.037201	743958.5
134.050003	46414.960938
134.055496	21438.470703
135.045105	2004726.0
135.0578	125606.601562
135.063095	69615.8125
136.983398	70216.8125
154.855103	6595.399902
163.039993	2064181.0
163.056702	109211.398438
163.063797	66122.359375
179.035797	14668.160156
181.050507	1835933.0
181.070496	76552.5
181.078506	55314.261719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122208
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenyllactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)(C(=O)O)O
INCHI=InChI=1S/C9H10O4/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,10,13H,1H3,(H,11,12)
INCHIAUX=HXIPUYVSSGKLFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122208
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122208
SCANS=4007
70.758202	18006.970703
71.991798	17178.669922
72.992798	696099.8125
72.998001	98997.398438
74.000702	58975.410156
83.990898	18117.490234
85.486702	18380.279297
85.6138	23239.050781
87.208298	16864.400391
92.9935	53147.070312
93.034401	87774.132812
106.042397	53449.429688
107.050003	266958.6875
112.985397	125440.5
117.0345	119236.898438
119.050003	1164245.0
119.060699	80574.601562
123.045403	44749.480469
128.907394	17917.619141
131.192795	18865.939453
132.021103	18622.810547
132.673004	16318.320312
133.029404	52375.339844
134.037201	855313.625
134.949707	16846.289062
135.045105	2436446.0
135.057907	145003.59375
135.063202	81308.84375
136.983505	75778.6875
142.1418	17429.980469
163.039993	2323786.0
163.056702	122404.601562
163.064301	81232.382812
168.775208	14808.099609
181.050507	2276047.0
181.070496	87782.882812
181.078598	67909.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122210
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenyllactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)(C(=O)O)O
INCHI=InChI=1S/C9H10O4/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,10,13H,1H3,(H,11,12)
INCHIAUX=HXIPUYVSSGKLFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122210
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122210
SCANS=4008
53.82	17147.0
68.996002	34343.179688
72.992897	418571.40625
72.998001	69805.023438
74.0009	43209.75
82.621597	20426.650391
92.993599	69229.796875
93.034302	74029.21875
96.977997	19676.390625
102.088303	19939.039062
106.042702	38128.300781
107.050102	130127.203125
108.990898	20069.259766
112.985397	162427.09375
117.034203	55440.371094
119.050003	718180.8125
119.0606	48576.949219
125.1996	20889.820312
134.037201	591735.125
135.045105	1515585.0
135.057999	91959.046875
136.983597	91386.398438
163.0401	1659015.0
163.057098	86095.96875
173.497299	36318.410156
181.050598	1449250.0
181.070602	57283.101562
202.737595	19071.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122212
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenyllactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)(C(=O)O)O
INCHI=InChI=1S/C9H10O4/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,10,13H,1H3,(H,11,12)
INCHIAUX=HXIPUYVSSGKLFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122212
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122212
SCANS=4009
60.538898	11460.179688
62.232101	11529.490234
68.996002	16795.710938
70.790298	13109.509766
72.992897	229930.703125
72.9981	34764.449219
74.001099	18348.210938
92.993599	74158.59375
107.050201	79418.3125
112.985497	173558.296875
117.0354	20904.320312
119.050003	400068.90625
119.060799	35944.339844
133.029907	22954.589844
134.037201	325680.09375
135.045105	848949.375
135.057907	46863.109375
136.983597	111799.601562
163.039993	848484.3125
163.056396	41725.78125
173.517502	43882.5
177.718506	14803.830078
180.973297	14458.740234
181.050598	730352.0
181.070007	27691.179688
204.754303	14348.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122214
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenyllactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)(C(=O)O)O
INCHI=InChI=1S/C9H10O4/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,10,13H,1H3,(H,11,12)
INCHIAUX=HXIPUYVSSGKLFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122214
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122214
SCANS=4010
63.947899	154497.296875
72.992996	9611445.0
74.0009	1961040.0
76.957603	131246.0
93.0345	1277817.0
102.999199	155043.0
106.042503	695465.5
107.050301	3203610.0
117.0345	1396070.0
119.050201	17788110.0
123.045097	499656.5
133.0298	699705.375
134.037399	12051270.0
135.045197	31596030.0
163.040207	31644900.0
181.050507	23133070.0
201.2892	410005.59375
202.873306	419179.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122217
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenyllactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)(C(=O)O)O
INCHI=InChI=1S/C9H10O4/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,10,13H,1H3,(H,11,12)
INCHIAUX=HXIPUYVSSGKLFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122217
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122217
SCANS=4011
67.8974	164864.40625
72.993103	10255800.0
74.0009	1797623.0
79.355598	169539.09375
82.9758	162566.296875
93.034599	1431234.0
106.042603	940669.375
107.0504	3277592.0
117.034599	1193993.0
119.050201	17910830.0
123.045303	373204.5
132.021606	180705.203125
133.029694	867438.625
134.037506	11998820.0
135.045303	33221020.0
163.040207	33168220.0
173.503601	404710.3125
181.050598	24870240.0
190.498306	165318.0
201.289001	377812.0
202.871902	318423.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122220
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenyllactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)(C(=O)O)O
INCHI=InChI=1S/C9H10O4/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,10,13H,1H3,(H,11,12)
INCHIAUX=HXIPUYVSSGKLFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122220
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122220
SCANS=4012
54.9631	140549.90625
54.966499	163177.703125
55.639801	141297.59375
57.339298	131983.40625
63.013901	135276.59375
72.992996	9284358.0
74.0009	1804385.0
93.034401	1204834.0
95.049698	254225.203125
106.042503	916296.8125
107.0504	2660526.0
112.659302	164582.90625
117.034599	1412374.0
117.688797	193489.796875
119.050201	16833830.0
123.045197	496809.8125
133.029907	686769.375
134.037399	11624340.0
135.045197	30779350.0
163.040207	28235580.0
173.504303	306441.59375
181.050507	21038610.0
201.070694	287569.0
201.287796	277157.40625
202.872803	276851.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122222
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenyllactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)(C(=O)O)O
INCHI=InChI=1S/C9H10O4/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,10,13H,1H3,(H,11,12)
INCHIAUX=HXIPUYVSSGKLFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122222
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122222
SCANS=4013
61.1376	141107.40625
72.992996	8165612.0
74.0009	1228034.0
93.034401	1086954.0
95.049896	179925.703125
97.300102	166991.09375
106.042503	797937.1875
107.050301	2781153.0
117.0345	1229580.0
119.050201	13880440.0
123.044998	515921.40625
132.021896	217662.40625
133.029602	534396.875
134.037399	9719167.0
135.045197	24196300.0
163.040207	24125810.0
181.050598	18731020.0
201.071594	195967.203125
201.288406	398532.6875
202.873703	430101.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122224
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenyllactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)(C(=O)O)O
INCHI=InChI=1S/C9H10O4/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,10,13H,1H3,(H,11,12)
INCHIAUX=HXIPUYVSSGKLFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122224
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122224
SCANS=4014
72.993103	6330884.0
74.000999	935725.125
78.111198	113077.398438
81.247299	138169.0
87.6278	128691.398438
89.949799	118203.101562
91.415497	145236.203125
93.034599	884151.875
95.163696	126054.898438
106.042603	666658.6875
107.050301	1958448.0
117.034698	1022121.0
119.050301	11474620.0
121.702202	111918.601562
123.044998	255240.203125
132.021805	204125.0
133.029907	447425.59375
134.037506	7872882.0
135.045303	20444710.0
163.040207	20493740.0
181.050598	15295320.0
201.291595	351508.8125
202.869995	346490.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122226
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenyllactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)(C(=O)O)O
INCHI=InChI=1S/C9H10O4/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,10,13H,1H3,(H,11,12)
INCHIAUX=HXIPUYVSSGKLFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122226
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122226
SCANS=4015
54.2337	23934.419922
72.992897	1143368.0
93.034401	130316.5
107.050201	95445.570312
119.050102	1406021.0
135.045105	9540084.0
137.060699	179140.203125
162.468994	94648.96875
163.039993	57490220.0
163.614197	93263.289062
171.945496	23211.880859
173.485199	48909.0
181.050598	4157102.0
182.053894	75476.523438
182.705093	18554.089844
192.001099	21464.939453
201.291	37892.5
204.363403	17628.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122228
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenyllactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)(C(=O)O)O
INCHI=InChI=1S/C9H10O4/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,10,13H,1H3,(H,11,12)
INCHIAUX=HXIPUYVSSGKLFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122228
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122228
SCANS=4016
59.503399	120734.296875
59.581902	115621.203125
72.993103	2257052.0
84.236603	102909.898438
93.034897	259189.40625
98.118103	109558.898438
107.049896	195929.203125
119.050301	2194780.0
119.515297	106022.5
135.045197	18300540.0
137.060699	367946.90625
151.804398	113779.898438
163.0401	119772200.0
163.615799	233562.0
181.050201	313778.90625
201.288605	282479.6875
202.873901	297873.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122231
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Hydroxyphenyllactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)(C(=O)O)O
INCHI=InChI=1S/C9H10O4/c1-9(13,8(11)12)6-2-4-7(10)5-3-6/h2-5,10,13H,1H3,(H,11,12)
INCHIAUX=HXIPUYVSSGKLFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122231
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122231
SCANS=4017
54.062099	183598.5
62.989201	188873.796875
67.8479	171628.09375
69.304298	158314.0
72.992996	2253266.0
93.034698	365190.0
93.433403	167326.796875
107.050003	202417.90625
119.050201	1856216.0
135.045197	15604940.0
137.060898	313022.1875
163.0401	109837104.0
195.909103	180212.796875
201.070999	260938.296875
201.287994	612699.8125
202.873306	558356.625
207.423706	192473.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122233
PEPMASS=188.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homocitrulline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122233
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122233
SCANS=4018
50.3186	3139.929932
51.673	3179.709961
65.387199	3492.909912
69.476799	4123.959961
84.5839	3622.159912
97.076897	9876.509766
97.083099	3804.540039
99.093102	7299.759766
121.047798	3530.429932
127.087601	63387.921875
128.071594	40632.300781
143.899307	3836.830078
145.098099	2292648.0
145.112305	139487.0
145.118195	79682.59375
159.894699	4839.700195
171.077499	90576.851562
188.104095	88879.328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122235
PEPMASS=188.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homocitrulline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122235
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122235
SCANS=4019
73.188202	4028.22998
97.076897	14576.429688
99.093201	4007.830078
111.045197	4245.790039
127.087502	87037.75
127.098999	6737.890137
128.071594	54899.410156
143.898499	4078.159912
145.098007	2815153.0
145.112198	172475.296875
145.118195	90216.007812
171.077393	81860.976562
188.104004	109480.601562
188.134995	4745.709961
204.553497	3780.840088
206.244797	4852.040039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122238
PEPMASS=188.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homocitrulline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122238
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122238
SCANS=4020
67.263397	5100.430176
68.054901	5083.709961
75.720802	5391.720215
77.347504	5647.060059
82.207199	5201.299805
88.129303	5201.839844
97.077202	7631.669922
127.0877	77020.023438
127.197601	5044.370117
128.071594	43317.921875
145.098099	2282438.0
145.112305	134538.90625
145.118195	77957.710938
160.642807	5519.839844
171.077499	77282.132812
188.104095	85311.953125
188.124207	6932.830078
202.101196	227.160004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122239
PEPMASS=188.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homocitrulline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122239
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122239
SCANS=4021
55.165298	6312.870117
95.444702	5703.509766
121.0308	4952.720215
127.087601	32159.769531
128.071503	24629.890625
145.098099	1189941.0
145.112305	73874.171875
145.118195	35456.140625
159.895004	8918.299805
171.077194	37524.929688
188.104202	50749.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122241
PEPMASS=188.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homocitrulline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122241
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122241
SCANS=4022
61.407501	4321.759766
61.988499	3652.889893
65.6091	3278.669922
73.685204	3432.5
87.058601	3729.379883
92.832703	3502.459961
127.087601	10869.980469
128.071899	4752.310059
145.098099	370399.09375
145.112305	22744.539062
145.118607	11503.019531
159.894608	6964.209961
171.077698	9736.830078
188.104294	14165.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122243
PEPMASS=188.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homocitrulline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122243
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122243
SCANS=4023
54.1409	17463.75
59.024601	22675.199219
61.987999	51302.199219
62.0798	18271.210938
72.008904	20022.630859
97.076698	144678.296875
99.092499	88035.632812
109.0774	25299.839844
111.0448	38109.140625
127.087502	445886.1875
128.071594	321556.59375
129.507202	19070.400391
145.098007	18352280.0
171.077301	582023.0
188.103897	438980.1875
201.071701	26213.039062
201.288193	37278.398438
202.873306	50798.96875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122245
PEPMASS=188.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homocitrulline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122245
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122245
SCANS=4024
50.077	26082.339844
51.578899	25329.919922
61.987999	61961.890625
64.204803	27717.410156
66.205498	26640.490234
66.614098	23846.640625
70.676903	25582.810547
97.076599	166600.59375
99.0923	84872.84375
101.253197	26950.359375
114.8536	26168.240234
123.3461	24058.449219
127.087502	417498.40625
128.071503	329399.0
141.035507	25738.410156
145.098007	19335720.0
171.077393	643191.8125
188.104004	372780.90625
201.071396	47390.410156
201.291702	34802.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122248
PEPMASS=188.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homocitrulline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122248
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122248
SCANS=4025
51.5378	22562.039062
59.024899	27703.25
61.988098	29945.509766
72.009102	33002.511719
97.076797	155573.0
99.092499	81480.960938
111.0448	32134.640625
127.0877	384340.59375
128.071701	302735.5
136.636902	24564.769531
145.098099	18780060.0
145.579407	32347.119141
171.062607	37520.179688
171.077393	570404.125
173.488297	27867.509766
188.104004	418090.0
201.290604	34480.269531
202.871597	28389.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122250
PEPMASS=188.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homocitrulline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122250
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122250
SCANS=4026
51.752602	26405.990234
55.1404	26362.660156
56.569302	22028.990234
59.024601	24301.220703
61.988201	40013.640625
72.008904	29295.960938
97.0765	122532.101562
99.092102	50636.429688
103.088501	22452.130859
127.087601	360930.8125
128.071503	276473.5
145.098007	15288630.0
148.099396	27080.359375
171.077301	478404.59375
184.063599	30504.300781
188.103897	377195.40625
194.678497	24230.990234
201.070099	35235.160156
202.871002	30381.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122252
PEPMASS=188.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homocitrulline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122252
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122252
SCANS=4027
54.5387	17924.429688
57.3964	21762.539062
61.987999	42456.898438
62.055199	19507.519531
77.177498	16182.389648
79.883904	18647.810547
91.875198	19507.910156
97.076599	99685.007812
99.0924	46221.460938
111.044998	23607.810547
127.087502	248633.40625
128.071503	221300.703125
144.617004	26258.25
145.098007	11963350.0
171.077301	383537.3125
181.925003	19554.330078
188.103897	282243.8125
201.072205	35054.480469
201.289902	44797.480469
202.871796	48319.988281
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122254
PEPMASS=188.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homocitrulline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=O)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
INCHIAUX=XIGSAGMEBXLVJJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122254
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122254
SCANS=4028
52.841301	9580.429688
62.447399	9186.870117
127.087799	584856.125
128.072205	12445.69043
144.6185	49205.730469
145.098206	22688200.0
145.5802	53307.75
146.1017	20303.619141
171.077499	2764202.0
173.486298	11393.799805
201.072205	10424.849609
201.290497	32163.699219
202.871902	31841.939453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122256
PEPMASS=225.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Carnosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122256
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122256
SCANS=4029
55.0187	17357.449219
57.034302	14213.110352
58.005901	3932.050049
58.029598	108753.203125
58.033298	21530.019531
59.009998	45919.628906
59.013599	1158516.0
59.017399	233482.796875
59.019299	45803.378906
67.0299	33272.730469
70.029602	17411.269531
71.008797	19772.789062
71.013603	579182.8125
71.0186	92963.859375
71.021004	22165.160156
72.009003	16477.880859
72.0131	7926.22998
73.029297	10987.80957
74.024696	10327.299805
80.037697	99005.398438
80.043701	11766.480469
81.045601	240394.5
81.051598	32356.25
83.013702	16552.150391
85.029297	48206.21875
87.009003	9390.209961
87.056198	29029.339844
88.040199	74489.710938
89.0242	364510.90625
89.031097	44611.699219
89.831001	4001.429932
93.045601	159672.09375
93.053001	16220.540039
95.013603	37449.679688
97.041199	6357.419922
101.0242	199756.59375
101.032402	19745.439453
108.056602	23995.810547
109.040901	8871.80957
110.072197	1254148.0
110.081802	112780.0
110.085899	40213.929688
113.0243	161651.0
113.033997	13129.759766
118.041397	7769.669922
119.034798	52913.128906
127.051201	66545.820312
131.034897	17908.089844
134.072403	9896.160156
136.051605	22300.089844
136.087997	4511.120117
137.035599	89789.078125
137.048492	7895.899902
143.034897	25572.869141
149.046005	7933.959961
152.082993	4505.330078
154.062103	837133.8125
154.077606	48962.058594
154.084	26873.480469
161.0457	16557.820312
162.164001	4084.860107
163.098907	112423.601562
164.082794	14012.769531
164.097107	3801.929932
173.497406	9117.799805
179.056396	35634.789062
181.109406	50446.351562
207.088501	11266.610352
225.099503	558502.8125
225.126694	24003.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122258
PEPMASS=225.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Carnosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122258
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122258
SCANS=4030
55.018902	20493.310547
55.0215	8775.629883
57.034302	26881.300781
58.029598	93750.070312
58.0331	17358.929688
59.009998	77495.492188
59.013599	2073052.0
59.017399	395850.09375
59.019299	79438.429688
67.029999	28528.800781
71.013603	989106.3125
71.0186	150611.796875
71.021004	36826.710938
72.0093	14509.570312
73.029503	17606.589844
74.024902	14089.480469
80.037697	72953.382812
81.045601	178802.40625
81.051697	25861.490234
83.013603	22702.439453
83.0186	9325.259766
85.029198	104242.398438
87.008904	17613.779297
87.056396	19901.300781
88.0401	55332.691406
89.0242	630519.375
89.031097	71223.09375
93.045601	132131.5
93.052696	12799.799805
95.013603	61318.589844
95.021202	13628.429688
101.0242	328256.09375
101.032402	30400.320312
108.057098	17115.820312
109.041298	10308.759766
110.072197	981696.6875
110.081802	78890.9375
110.0858	36526.519531
113.0243	282197.0
113.033897	26750.929688
119.034798	96869.296875
127.051102	63885.800781
131.034805	27283.330078
136.052002	19924.720703
137.035507	59508.53125
143.035004	45718.738281
146.072296	9083.419922
149.045807	13790.799805
154.061996	684762.625
154.077499	36193.0
154.084305	23117.880859
161.045502	29087.720703
163.098999	92426.28125
164.082199	10550.269531
173.622498	7923.109863
179.055893	76754.25
181.109299	55004.460938
183.416794	9021.200195
202.101395	211.300003
225.099396	439115.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122260
PEPMASS=225.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Carnosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122260
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122260
SCANS=4031
55.0187	29258.759766
55.021599	16799.980469
57.034401	22038.460938
58.029598	40996.359375
59.009998	68182.671875
59.013599	1828640.0
59.017399	352709.09375
59.019299	75421.023438
62.334999	10486.610352
65.155098	8222.019531
67.030296	13398.679688
71.008797	32117.689453
71.013603	895678.875
71.0186	134400.09375
71.021004	35615.191406
73.029503	13293.019531
80.037804	39907.730469
81.045502	80370.382812
83.013603	23158.820312
85.029198	89619.726562
87.008698	8811.139648
87.056503	9077.070312
88.040199	22885.349609
89.024101	592516.1875
89.030998	66940.203125
89.034302	26952.25
93.045601	58696.191406
95.013603	58570.199219
101.0242	291577.8125
101.032402	26694.570312
108.783798	9156.799805
110.072197	517886.6875
110.081802	46324.800781
113.0242	239254.0
113.033997	17864.160156
119.034798	74493.960938
127.051201	22102.789062
131.034698	27400.810547
136.051697	8913.099609
137.035706	29553.939453
140.799606	7967.339844
143.034897	40959.480469
149.045807	15946.320312
154.061996	347703.3125
161.045303	29643.029297
163.098999	48576.179688
179.056107	62704.609375
181.109497	26225.519531
207.089798	9912.129883
225.099396	229420.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122263
PEPMASS=225.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Carnosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122263
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122263
SCANS=4033
53.746601	68568.226562
58.0298	3512227.0
59.013901	81036.953125
66.034798	209806.296875
67.030098	1456261.0
70.0298	601649.8125
72.009003	558572.375
72.045601	69101.53125
74.024696	388191.3125
79.030502	82411.15625
80.037903	3623386.0
81.0457	7928005.0
87.056297	961678.1875
88.040298	2485499.0
93.0457	5411840.0
93.192596	72276.226562
97.040604	212664.703125
99.056	224624.0
107.061302	138874.59375
108.056801	800219.0
109.040802	353349.1875
110.072403	42619080.0
110.391098	81272.15625
111.076202	104395.0
113.473602	81334.789062
118.041	187423.59375
127.051399	2387736.0
134.072296	246369.5
136.051697	753785.125
136.087708	173064.5
137.035599	2839122.0
146.072205	202398.90625
152.083099	140443.296875
154.062302	25961740.0
163.098999	4186422.0
164.083206	384303.6875
181.109299	1934014.0
201.289093	148609.59375
202.872894	126711.5
207.088699	484350.8125
208.071793	87911.15625
225.099106	15824150.0
226.100403	138196.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122265
PEPMASS=225.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Carnosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122265
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122265
SCANS=4034
58.0298	4196196.0
66.034698	138346.203125
67.030098	1570501.0
70.029701	619581.375
72.009102	680951.625
72.044899	129783.398438
74.024696	508390.6875
80.037903	3893432.0
81.0457	9172861.0
87.056198	1232343.0
88.040298	2736400.0
93.0457	5708580.0
97.040604	278636.90625
99.056099	174116.09375
107.061996	166666.09375
108.056801	898313.875
109.040802	276894.1875
109.755203	167045.90625
110.072502	47167680.0
110.391098	107841.898438
111.075798	153650.703125
118.041	233405.796875
127.051399	2683459.0
134.072998	214844.90625
136.051804	685676.8125
136.087799	138584.40625
137.035599	2945385.0
139.051605	96296.726562
146.072998	126261.101562
152.082794	140646.40625
154.062302	28710900.0
155.065399	152474.09375
163.098999	4185271.0
164.083206	380940.3125
171.905502	97100.59375
181.109406	1936887.0
201.290497	338159.09375
202.871094	256316.0
207.088806	582986.8125
208.072998	107779.101562
225.099197	16613400.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122268
PEPMASS=225.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Carnosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122268
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122268
SCANS=4035
58.029701	3759649.0
58.232601	124108.796875
66.034798	138916.09375
67.029999	1133554.0
70.029701	605702.0
72.008904	614965.5
74.024597	360426.90625
80.037903	3569292.0
81.0457	7558767.0
83.893898	119070.5
87.056198	1215677.0
88.040298	2148838.0
93.0457	5184662.0
97.040604	354866.5
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107.061203	123845.703125
108.056702	716632.8125
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127.0513	2274283.0
134.072403	174361.703125
136.051605	587670.875
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152.082504	117784.203125
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157.629807	118139.796875
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201.070908	153403.703125
201.288605	250065.796875
202.872498	274865.8125
207.089096	395655.0
225.099197	14694420.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122269
PEPMASS=225.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Carnosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122269
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122269
SCANS=4036
50.895699	106616.0
56.995998	100401.203125
58.0298	2928051.0
58.3423	102153.898438
67.030098	1116962.0
67.767403	100626.898438
70.0298	524985.625
72.009003	378834.09375
72.045601	111198.703125
74.024597	357984.40625
80.032799	241405.296875
80.037903	2789626.0
81.0457	6899297.0
84.149399	118898.5
87.056297	1025562.0
88.040298	2033210.0
93.0457	4490478.0
97.040703	244607.0
99.055901	132754.59375
101.693199	104306.296875
108.056702	769195.625
109.040802	212030.40625
110.072403	35119288.0
118.041603	144170.09375
126.870102	98099.09375
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134.072296	222444.203125
136.052002	504022.3125
137.035599	2410819.0
137.613007	108696.898438
154.062302	21726300.0
163.098999	3264964.0
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164.082794	434738.3125
181.109406	1476435.0
201.070602	182789.09375
201.289993	234587.296875
202.871399	253572.203125
207.089096	354183.8125
225.099197	12462060.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122272
PEPMASS=225.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Carnosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122272
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122272
SCANS=4037
58.0298	2137644.0
66.034897	96506.09375
67.030098	714299.125
70.0298	389178.0
70.099503	80260.15625
72.009003	245805.0
74.024803	158117.09375
80.037903	2559414.0
81.0457	4915101.0
87.056297	823569.875
88.040298	1525776.0
93.0457	3200917.0
97.040497	163838.203125
107.061302	90445.726562
108.056702	530355.375
109.040901	151522.40625
110.072502	26638990.0
127.051399	1440619.0
134.072601	137147.5
136.051697	406336.3125
137.035706	1701583.0
146.072098	171965.296875
154.062302	15888810.0
163.099106	2107344.0
164.083206	207891.296875
181.109497	1122901.0
201.289902	201485.296875
202.873795	153694.296875
207.089401	326605.1875
208.071899	125952.296875
225.099197	9881190.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122274
PEPMASS=225.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Carnosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122274
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122274
SCANS=4038
60.9095	79625.429688
88.040298	5712784.0
93.0457	159643.296875
94.694	87630.953125
110.072403	6021935.0
115.051102	89505.289062
127.051399	165295.09375
133.853897	90466.25
134.072098	250040.203125
136.050995	101139.5
136.087799	123673.0
137.0354	368601.3125
146.072098	224017.5
152.082703	150504.40625
152.895004	95782.023438
153.537292	117086.601562
154.062195	75724680.0
154.589996	129684.0
155.065598	217093.40625
161.083298	251388.40625
163.098999	22925100.0
164.083694	252967.5
164.101898	126021.296875
173.503403	109177.203125
181.109299	4949619.0
184.863297	85059.570312
201.069504	157956.0
201.289795	232538.296875
202.872192	234228.703125
207.088699	4692978.0
208.072906	707715.8125
225.100006	218229.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122276
PEPMASS=387.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lactulose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
INCHIAUX=JCQLYHFGKNRPGE-FCVZTGTOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122276
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122276
SCANS=4039
55.0187	18494.210938
57.034401	15877.269531
59.009998	18608.410156
59.013599	518819.59375
59.017399	102884.898438
59.019299	19893.289062
63.750301	3373.02002
69.034302	71416.15625
69.039101	11862.0
71.008797	19045.039062
71.013603	557053.1875
71.0186	87799.398438
71.021004	19988.419922
71.0504	5401.560059
73.024101	39142.859375
73.029198	1029294.0
73.034401	155720.09375
73.036903	36790.71875
81.034302	58488.878906
81.040298	6655.319824
83.013603	241151.796875
83.019897	29680.699219
85.029198	64138.539062
87.008499	81425.953125
87.015099	10625.889648
87.045197	7509.299805
89.024101	199526.09375
89.031097	23579.759766
92.2565	3708.389893
95.013496	35395.5
97.029198	710176.375
97.037102	76524.0
97.040703	21947.220703
98.0327	6245.910156
99.044899	30115.029297
101.024101	914172.1875
101.032501	90381.398438
101.036201	32215.349609
102.028	8949.700195
113.0242	195769.90625
113.033897	15404.599609
115.039902	127037.703125
115.049797	10152.629883
116.879799	3677.76001
119.034698	40744.449219
125.0243	77338.382812
131.034897	20766.990234
133.050598	26514.759766
143.034805	224435.296875
143.048798	13982.19043
149.0457	6512.299805
161.045395	1667243.0
161.061996	86966.382812
161.068802	55861.550781
162.048706	11130.469727
173.493393	4200.629883
179.056	184170.5
179.0755	8927.160156
206.342499	3814.419922
301.843597	3844.169922
341.109497	16643.820312
341.151093	3841.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122278
PEPMASS=387.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lactulose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
INCHIAUX=JCQLYHFGKNRPGE-FCVZTGTOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122278
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122278
SCANS=4040
55.0187	19359.919922
57.034199	20142.970703
59.010101	24297.710938
59.013599	731535.375
59.017399	139478.40625
59.019199	29173.679688
60.0173	7718.569824
61.9151	7140.450195
69.034401	93462.796875
71.008797	25227.820312
71.013603	776033.8125
71.0186	120337.101562
71.021004	27373.0
72.544601	6384.740234
73.029198	1399884.0
73.034401	202567.09375
73.036903	56635.289062
79.018898	7809.379883
81.034401	89952.476562
81.040298	11400.860352
83.013603	347151.0
83.019897	41709.21875
85.029198	91771.429688
87.008499	115198.703125
87.045403	15344.370117
89.0242	263846.5
89.030998	29136.330078
95.013603	57227.691406
97.029198	999273.125
97.037201	98807.640625
97.040604	34842.050781
98.032799	14821.75
99.044899	39162.339844
101.024101	1249310.0
101.032501	119566.796875
101.036301	44758.96875
102.027901	11938.969727
113.0242	273403.1875
113.033897	23252.710938
115.039902	182432.59375
115.049698	14631.660156
119.034698	58084.71875
125.0242	111718.703125
131.034698	32788.578125
133.0504	37077.289062
143.034897	285466.59375
143.048492	16024.790039
149.046097	11722.080078
155.763306	7085.0
161.045502	2177941.0
161.062103	111264.296875
161.068802	71823.382812
162.048798	24016.980469
173.519608	28335.140625
179.056107	265371.09375
221.067093	6775.490234
341.109802	22580.089844
371.623413	7297.319824
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122280
PEPMASS=387.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lactulose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
INCHIAUX=JCQLYHFGKNRPGE-FCVZTGTOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122280
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122280
SCANS=4041
55.019001	22640.699219
57.034401	30161.830078
59.013599	636889.1875
59.017399	119732.898438
59.019402	28404.199219
60.258999	12675.44043
64.064697	14202.839844
69.034302	86468.6875
71.013603	671017.875
71.0186	98872.851562
71.020897	27738.359375
73.029198	1244195.0
73.034401	180831.203125
73.036797	51360.558594
81.0345	55435.601562
83.013603	280407.6875
83.019897	39238.96875
85.029198	89606.023438
87.008499	96380.382812
89.0242	220568.59375
95.013397	38196.039062
97.029198	892601.625
97.037102	93944.398438
99.045403	29119.359375
101.0242	1125642.0
101.032501	111297.601562
112.986504	29036.810547
113.0243	234108.59375
113.033897	21807.390625
115.040001	147499.0
119.035301	35423.878906
125.0243	132746.59375
131.035294	24544.259766
133.0513	28036.740234
143.034805	254162.796875
143.048203	17616.240234
151.839996	12317.320312
161.045502	1938856.0
161.062103	92333.132812
161.069	71781.546875
162.050095	15752.879883
179.056107	223241.5
222.721603	12111.599609
341.110992	25492.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122282
PEPMASS=387.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lactulose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
INCHIAUX=JCQLYHFGKNRPGE-FCVZTGTOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122282
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122282
SCANS=4042
55.019001	15432.80957
55.372898	11925.549805
57.0345	13070.44043
59.013599	357770.09375
59.017399	66743.359375
69.0345	53675.011719
69.038399	22695.0
71.013603	349171.6875
71.0186	54260.429688
72.3974	13522.259766
73.029297	653519.125
73.034401	95354.390625
73.878998	11994.0
81.034798	31032.429688
83.013702	153804.90625
83.019699	17849.400391
85.029503	32796.609375
87.008598	65489.359375
89.0242	130246.101562
95.014297	26593.759766
97.029297	512076.1875
97.037201	49526.890625
99.045403	18526.169922
101.0242	601953.3125
101.032501	62901.449219
112.985603	38116.28125
113.0243	146031.59375
115.039902	67835.101562
119.035202	25232.900391
125.024498	60812.339844
143.035004	153876.90625
152.417099	14805.519531
161.045593	1193652.0
161.062195	61584.519531
179.056107	145090.0
363.703705	14522.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122284
PEPMASS=387.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lactulose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
INCHIAUX=JCQLYHFGKNRPGE-FCVZTGTOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122284
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122284
SCANS=4043
59.013599	113398.0
59.017399	23378.439453
66.555099	6907.850098
69.034203	10382.169922
71.013603	130253.5
71.0186	17837.300781
73.029198	212689.59375
73.034302	29949.839844
81.034599	12978.169922
83.013603	48986.949219
85.029503	18770.070312
87.008301	20634.380859
87.013802	7072.330078
89.024101	44784.828125
89.767899	6968.75
97.029198	157755.203125
101.024101	216251.0
101.032402	18951.169922
112.985298	22842.789062
112.993202	7262.149902
113.0242	37774.621094
115.039803	33870.578125
120.0476	8016.919922
125.0243	19814.820312
131.034805	6781.430176
143.035095	37914.460938
145.897797	7624.850098
158.059998	7506.109863
160.989304	15263.94043
161.045395	379230.59375
161.0616	19298.320312
173.497498	36428.328125
179.056107	42927.050781
252.327805	7294.529785
283.777588	7479.689941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122286
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lactulose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
INCHIAUX=JCQLYHFGKNRPGE-FCVZTGTOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122286
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122286
SCANS=4044
50.847099	8365.660156
53.2005	8166.910156
55.0187	34624.871094
57.034302	22035.960938
59.013599	658011.375
59.019001	24018.130859
62.2052	8286.44043
69.034401	76958.023438
71.013603	603989.375
73.029297	974418.8125
73.036598	31249.460938
79.019096	9934.19043
81.034302	83970.023438
83.013603	179302.703125
85.029297	78867.96875
87.008499	80436.523438
89.0242	300955.40625
95.013397	29696.830078
97.029198	692078.8125
98.0327	12093.080078
99.045097	21906.640625
101.0242	956355.3125
101.036301	25794.150391
102.027298	9920.480469
113.0243	164827.5
115.039902	110008.0
119.034798	44299.820312
125.0242	75540.25
131.034897	17265.529297
143.023804	11865.820312
143.034698	192249.296875
149.985107	17578.029297
161.045593	586376.8125
162.049896	12083.929688
179.056	80335.59375
194.699997	10143.530273
201.071106	13185.349609
201.291107	24721.369141
202.870804	24105.769531
237.966293	12764.209961
281.248993	10629.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122288
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lactulose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
INCHIAUX=JCQLYHFGKNRPGE-FCVZTGTOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122288
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122288
SCANS=4045
55.018902	34331.738281
57.0345	24201.080078
58.0061	8959.599609
59.013802	639970.625
60.017101	7681.5
62.827	8815.099609
63.887501	8058.379883
64.752899	7630.290039
69.0345	80570.65625
71.013802	588844.8125
72.2089	8546.169922
73.029404	990461.875
77.264198	8569.870117
81.034401	80944.367188
81.334	8790.200195
83.013702	194437.09375
85.029503	66859.976562
87.008698	83977.890625
89.024399	318969.09375
90.501999	8514.610352
95.013603	29926.269531
97.029297	699898.875
98.032501	12775.570312
99.008698	10359.509766
99.045097	18549.839844
101.0243	1045418.0
102.028	18923.410156
113.024399	172417.40625
115.040001	146472.296875
119.034798	57139.140625
125.024399	75053.25
131.035294	17201.529297
133.050903	11719.110352
143.034897	203034.5
146.084396	8555.459961
161.0457	655271.6875
162.048706	13721.139648
173.472305	8702.610352
179.055893	89433.710938
193.9758	10216.879883
201.288101	12320.259766
216.990295	16873.269531
236.995605	17797.449219
347.811188	9834.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122290
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lactulose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
INCHIAUX=JCQLYHFGKNRPGE-FCVZTGTOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122290
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122290
SCANS=4046
50.663898	7379.629883
50.983898	7262.140137
55.018902	38408.890625
57.034599	24340.050781
58.428001	7906.069824
59.013802	670340.8125
63.491299	7654.419922
69.0345	81806.132812
71.013802	557865.125
73.029503	1044427.0
74.032898	13563.669922
79.018997	10170.509766
81.0345	69941.367188
83.013802	219123.40625
84.094002	9716.629883
85.029503	71016.351562
87.008698	94123.828125
89.024399	321013.1875
95.013802	27747.980469
97.029404	696860.625
98.0326	8852.990234
99.045403	17813.279297
101.024399	996511.625
102.027702	14276.769531
113.024498	160921.5
115.0401	120957.5
119.035202	50071.128906
123.008301	12421.929688
125.024597	75237.351562
143.034897	179825.296875
149.985397	12710.049805
161.0457	598487.5
162.048996	16368.700195
175.940994	8642.820312
179.056198	82430.71875
193.9767	15706.929688
201.070496	14850.839844
201.287399	15292.80957
202.875504	18998.599609
216.989395	16094.160156
237.964798	11635.839844
341.19751	13849.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122293
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lactulose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
INCHIAUX=JCQLYHFGKNRPGE-FCVZTGTOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122293
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122293
SCANS=4047
55.018902	27731.529297
57.0345	17159.679688
59.013802	577167.375
69.0345	76581.65625
71.013802	552744.3125
73.029404	920184.1875
76.347801	8201.540039
81.0345	68014.921875
83.013802	191520.40625
85.029404	62548.710938
87.008698	73525.6875
89.024399	293323.3125
95.013603	27452.150391
97.029297	600883.3125
98.032898	12634.299805
99.045197	21714.830078
101.0243	975191.625
113.024399	167980.203125
115.040001	122344.898438
119.034798	39508.0
125.024498	73077.476562
131.035004	15765.19043
143.034897	193164.703125
149.045593	10530.049805
149.986694	9751.429688
161.045593	549181.0
162.049103	10835.089844
179.056305	69836.1875
201.290695	14617.950195
202.870804	14455.030273
216.988602	19229.099609
236.993607	9892.55957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122295
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lactulose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
INCHIAUX=JCQLYHFGKNRPGE-FCVZTGTOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122295
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122295
SCANS=4048
55.0187	24780.25
57.034401	22723.380859
59.013599	538991.875
65.300797	8830.660156
66.499298	7927.189941
67.393997	9136.69043
69.034401	79399.226562
71.013603	512969.0
72.0168	9690.94043
73.029297	863927.875
73.036697	25159.880859
74.033096	8051.779785
81.034302	71652.75
83.013603	176509.09375
85.029198	72748.953125
87.008598	72456.929688
89.0242	280793.6875
95.013496	28816.580078
97.029198	601781.125
98.032799	10620.929688
99.044701	23567.230469
101.0242	918543.3125
102.027901	14787.490234
109.719498	8055.680176
113.015999	11552.280273
113.0243	154087.90625
115.039902	119786.398438
119.034698	39698.5
125.024399	67457.59375
131.035095	16311.099609
143.034698	144408.296875
143.955505	8402.660156
149.044907	14222.919922
149.985794	11973.400391
161.045593	536248.375
162.049606	11966.0
170.375595	8417.799805
178.987106	8066.549805
179.056	58487.710938
193.976303	11125.389648
201.292007	24000.099609
202.870407	20180.240234
216.988403	14871.639648
236.9953	11239.05957
237.964798	12956.05957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122297
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lactulose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
INCHIAUX=JCQLYHFGKNRPGE-FCVZTGTOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122297
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122297
SCANS=4049
89.024101	4684.540039
97.029297	8091.109863
101.0242	59757.109375
113.024902	7995.830078
115.039803	5961.569824
119.035103	7035.5
143.034698	25168.689453
161.0457	1102679.0
162.048798	15261.389648
163.384399	6654.350098
179.040604	10314.009766
179.056	179229.203125
188.620102	7513.169922
201.287094	36779.691406
202.874405	36663.691406
257.002197	12933.610352
281.955109	33605.539062
323.098297	26494.230469
341.197388	14579.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122299
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lactulose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
INCHIAUX=JCQLYHFGKNRPGE-FCVZTGTOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122299
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122299
SCANS=4050
89.024002	8044.339844
97.029099	6968.410156
101.024101	58904.5
108.458801	4934.029785
113.024002	5628.310059
115.040001	6698.009766
116.101402	5148.680176
119.034897	7217.359863
125.193398	6444.339844
143.034897	19481.699219
143.607803	7243.549805
161.0457	1029725.0
162.049606	18782.859375
166.997894	10717.30957
179.056198	174562.703125
201.072098	11722.349609
201.2957	15916.839844
202.866592	13141.620117
257.00119	11969.169922
281.087891	11624.160156
281.955414	33017.949219
320.998596	10693.269531
321.690094	9352.110352
323.099915	21921.330078
341.201599	15413.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122301
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lactulose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
INCHIAUX=JCQLYHFGKNRPGE-FCVZTGTOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122301
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122301
SCANS=4051
89.150002	4601.700195
97.029404	7054.029785
101.024101	44711.449219
112.055496	5867.040039
113.024696	9866.330078
121.935402	7105.640137
143.034698	27079.929688
161.0457	971288.0
162.049103	21726.0
166.998703	16969.179688
179.056107	151338.703125
201.071793	14994.389648
201.287094	13482.110352
202.875198	14023.259766
226.030106	8220.919922
257.002594	9448.959961
281.955414	27058.130859
299.908997	11164.990234
323.099487	26023.580078
341.199707	18511.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122304
PEPMASS=135.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-threonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](C(=O)O)O)O)O
INCHI=InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
INCHIAUX=JPIJQSOTBSSVTP-STHAYSLISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122304
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122304
SCANS=4052
55.0187	198168.09375
55.022099	47833.800781
56.998299	33755.5
59.009998	108303.796875
59.013599	2910023.0
59.017399	591973.375
59.019299	119855.101562
68.514801	13664.570312
71.013603	1354414.0
71.0186	212030.5
71.021004	52288.921875
72.992798	623948.625
72.998001	100385.296875
73.029602	20034.470703
75.003197	517464.5
75.008499	15380410.0
75.013901	2303296.0
75.016502	584641.625
87.008499	180475.203125
87.015198	23696.169922
89.0242	1151472.0
89.031097	123746.601562
89.034302	49592.011719
91.767601	12340.830078
99.008499	62292.53125
107.586601	13315.110352
115.993698	13348.389648
117.019203	274143.0
117.029099	19096.380859
132.738403	15556.969727
135.0298	10193090.0
135.042603	665552.6875
135.047897	367158.5
194.1194	12292.049805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122306
PEPMASS=135.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-threonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](C(=O)O)O)O)O
INCHI=InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
INCHIAUX=JPIJQSOTBSSVTP-STHAYSLISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122306
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122306
SCANS=4053
55.0186	313731.5
56.2962	91225.75
56.644501	107727.703125
56.998299	92525.71875
59.013599	4619367.0
59.017399	806199.125
59.019299	194898.90625
60.5182	82299.046875
66.562302	92353.382812
68.148399	90948.21875
71.013603	2027666.0
71.0186	323876.59375
72.992798	915478.3125
72.997803	138763.5
75.003197	868294.875
75.008499	24907550.0
75.013901	3582885.0
75.016502	910976.375
75.338303	92495.898438
87.008499	305522.5
89.024101	1608040.0
89.030998	182518.59375
99.009003	137443.203125
117.019402	505259.8125
135.0298	17498610.0
135.042603	1089691.0
135.048004	638727.125
161.113205	123368.5
167.990005	109793.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122308
PEPMASS=135.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-threonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](C(=O)O)O)O)O
INCHI=InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
INCHIAUX=JPIJQSOTBSSVTP-STHAYSLISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122308
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122308
SCANS=4054
55.0187	351041.6875
55.0214	132860.796875
59.013699	3856640.0
59.017399	773932.3125
60.009499	115189.203125
66.795403	98970.992188
71.013702	1878838.0
71.0187	277700.6875
72.992897	690943.0
75.003304	687840.125
75.008499	21625550.0
75.013901	3171926.0
75.016502	756203.375
87.008598	310257.6875
88.567902	118944.898438
89.0242	1394153.0
99.008698	174036.296875
107.456001	131137.703125
116.434601	118567.398438
117.019302	372916.5
117.997299	104597.703125
126.395798	98864.6875
135.029907	15690650.0
135.042694	1018359.0
135.048096	529688.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122310
PEPMASS=135.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-threonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](C(=O)O)O)O)O
INCHI=InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
INCHIAUX=JPIJQSOTBSSVTP-STHAYSLISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122310
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122310
SCANS=4055
50.1241	99233.039062
55.018799	226675.09375
55.0215	112652.296875
59.013599	2877650.0
59.017399	563451.625
68.761703	100149.898438
71.013603	1115245.0
71.018303	150645.09375
72.992798	458212.8125
72.997704	193866.59375
75.003304	565826.625
75.008499	14797500.0
75.013901	2179981.0
75.016502	481812.8125
87.008904	114210.296875
89.0242	1047652.0
93.6297	99698.109375
96.010002	113575.601562
99.009201	96906.53125
117.019203	293310.09375
135.0298	10280320.0
135.042496	693489.3125
188.983002	104411.601562
203.443695	102481.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122313
PEPMASS=135.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-threonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](C(=O)O)O)O)O
INCHI=InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
INCHIAUX=JPIJQSOTBSSVTP-STHAYSLISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122313
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122313
SCANS=4056
51.981201	59360.46875
55.018902	143512.0
56.998199	65981.320312
59.013599	2007243.0
59.017399	394533.09375
71.013603	744443.6875
71.018402	93277.328125
72.992897	453246.8125
73.029198	54492.058594
74.889397	67375.1875
75.003304	382484.40625
75.008499	11041570.0
75.013901	1573161.0
75.016502	427422.6875
82.167	57878.570312
84.839203	62671.441406
87.008698	164767.09375
89.0242	840892.125
93.135101	71898.0625
96.668404	57856.210938
104.031303	61604.519531
117.019096	162705.59375
118.9524	67239.742188
135.029907	7574944.0
135.042603	472925.40625
135.048096	277441.8125
173.521103	168584.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122315
PEPMASS=135.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-threonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](C(=O)O)O)O)O
INCHI=InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
INCHIAUX=JPIJQSOTBSSVTP-STHAYSLISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122315
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122315
SCANS=4057
55.133801	116972.101562
57.734901	130101.703125
59.013599	7589375.0
59.017399	1563546.0
59.019299	268238.09375
71.013603	2221589.0
71.018501	362725.8125
75.008499	8494023.0
75.013901	1301975.0
81.956596	118709.601562
87.008698	201150.59375
89.0242	4056199.0
89.030998	472692.40625
117.019302	1717991.0
117.454399	125214.898438
135.031296	128259.703125
160.899704	123906.898438
173.497299	320059.90625
184.297501	130974.5
194.675995	128021.0
202.102203	493.859985
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122317
PEPMASS=135.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-threonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](C(=O)O)O)O)O
INCHI=InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
INCHIAUX=JPIJQSOTBSSVTP-STHAYSLISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122317
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122317
SCANS=4058
59.013599	2817536.0
59.017399	554929.875
71.013603	698265.8125
71.018303	205294.5
75.008499	3008109.0
75.013901	468128.59375
84.738197	92118.289062
89.024101	1400234.0
89.031097	201690.203125
101.300201	92263.859375
117.019402	473869.1875
173.522293	111633.703125
202.102005	518.97998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122320
PEPMASS=135.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-threonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](C(=O)O)O)O)O
INCHI=InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
INCHIAUX=JPIJQSOTBSSVTP-STHAYSLISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122320
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122320
SCANS=4059
59.013599	503258.8125
59.017399	102104.5
62.220699	8457.830078
63.881199	7686.910156
66.635399	8435.889648
71.013603	124956.296875
71.018402	17647.199219
73.815201	8460.650391
75.008499	455617.59375
75.013901	68799.9375
79.098503	7865.830078
89.024101	219222.0
89.030998	25411.349609
99.008797	8847.040039
117.019096	84348.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122322
PEPMASS=135.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-threonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](C(=O)O)O)O)O
INCHI=InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
INCHIAUX=JPIJQSOTBSSVTP-STHAYSLISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122322
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122322
SCANS=4060
51.236198	3742.790039
55.0186	13271.540039
56.997799	17515.039062
57.000599	3733.060059
59.0135	111869.703125
59.387199	3470.620117
71.013496	48414.179688
72.992699	26424.320312
73.029198	3301.159912
75.0084	679503.5
87.0084	8054.160156
89.0187	4390.459961
89.024101	66588.90625
92.0252	5659.080078
117.018997	16651.070312
121.206802	3961.76001
134.894501	10136.379883
135.029694	284287.09375
166.889496	4060.76001
173.503006	6526.339844
186.747894	3869.120117
201.291306	4799.189941
202.872498	5817.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122324
PEPMASS=135.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-threonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](C(=O)O)O)O)O
INCHI=InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
INCHIAUX=JPIJQSOTBSSVTP-STHAYSLISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122324
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122324
SCANS=4061
51.847599	4019.320068
54.067699	3382.699951
54.4939	3293.98999
55.0187	15790.650391
56.998001	20752.919922
59.013699	129689.0
59.118999	3720.860107
66.770103	3495.27002
67.785698	3689.719971
71.013702	53089.738281
72.992897	26766.169922
75.008598	736034.125
87.008598	8991.990234
89.0243	77971.0625
92.025299	7091.379883
99.925598	3603.649902
117.019096	22193.560547
127.499397	3783.709961
134.895401	4866.600098
135.029907	297323.0
201.070496	8158.609863
201.290405	7329.990234
202.871506	6394.319824
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122327
PEPMASS=135.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-threonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](C(=O)O)O)O)O
INCHI=InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
INCHIAUX=JPIJQSOTBSSVTP-STHAYSLISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122327
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122327
SCANS=4062
52.829601	3334.639893
55.0186	16540.019531
56.997898	21496.839844
59.0135	145789.59375
71.013496	46752.679688
72.992699	30817.099609
73.028801	3409.040039
75.0084	853975.875
75.016197	21696.75
87.0084	9203.530273
89.0187	6099.959961
89.024101	87465.289062
89.695396	4000.209961
92.0252	4814.399902
99.008102	4558.439941
99.925903	5201.970215
114.205399	3817.090088
117.019203	26054.140625
134.894501	8710.610352
135.029694	362687.0
147.912094	3629.209961
161.579193	4084.570068
173.770096	3645.530029
179.773697	3308.120117
187.817307	3714.23999
190.854599	3221.840088
201.071396	4994.790039
201.289505	12130.150391
202.872604	11767.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122329
PEPMASS=135.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-threonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](C(=O)O)O)O)O
INCHI=InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
INCHIAUX=JPIJQSOTBSSVTP-STHAYSLISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122329
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122329
SCANS=4063
53.8675	3187.300049
55.0186	22669.779297
55.413502	3616.580078
56.997898	21171.029297
59.0135	142538.703125
64.019096	4586.370117
71.013496	57704.058594
72.992798	32546.810547
73.028999	4657.850098
75.0084	888848.3125
76.601501	3729.899902
87.0084	9850.669922
89.018898	4850.600098
89.024101	94043.34375
92.0252	10067.469727
99.008202	6282.120117
117.018898	27602.019531
134.894608	12509.959961
135.029694	381521.0
201.291397	5957.529785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122331
PEPMASS=135.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-threonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](C(=O)O)O)O)O
INCHI=InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
INCHIAUX=JPIJQSOTBSSVTP-STHAYSLISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122331
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122331
SCANS=4064
51.681301	3160.459961
53.213299	4230.189941
55.0186	16744.289062
56.997799	21289.269531
58.570599	3793.639893
59.0135	154036.203125
71.013496	56769.078125
72.992798	30095.509766
73.029297	4199.410156
75.0084	901494.125
82.343697	3550.830078
87.008499	8820.790039
89.0187	5129.299805
89.024101	92073.523438
92.0252	7969.629883
93.004402	3943.280029
99.925499	4290.930176
117.019096	26191.689453
134.894608	11452.389648
135.029694	385039.90625
201.070007	4708.740234
201.288895	4573.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122334
PEPMASS=135.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-threonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](C(=O)O)O)O)O
INCHI=InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
INCHIAUX=JPIJQSOTBSSVTP-STHAYSLISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122334
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122334
SCANS=4065
50.556702	25742.019531
52.165901	29578.529297
52.523201	28071.470703
54.839298	34962.769531
55.868301	28966.820312
56.341	26678.919922
59.0135	1078972.0
67.961197	33098.480469
71.013496	367757.5
75.0084	2172069.0
82.081802	32868.929688
87.008598	41838.101562
89.024002	2602894.0
90.329697	30592.080078
98.785698	30763.189453
99.008301	58256.511719
117.009804	61992.609375
117.018997	1262369.0
131.298996	31883.279297
135.029694	75062.75
142.632202	29252.730469
188.571304	31981.310547
201.070908	69375.359375
201.288101	115852.101562
202.874802	112239.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122336
PEPMASS=135.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-threonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](C(=O)O)O)O)O
INCHI=InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
INCHIAUX=JPIJQSOTBSSVTP-STHAYSLISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122336
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122336
SCANS=4066
59.0135	1063698.0
71.013496	336809.3125
73.749397	8658.120117
75.0084	2090195.0
78.407501	7561.899902
87.008499	37157.488281
89.024101	2592513.0
96.568001	7541.759766
99.0084	48512.699219
117.018997	1257425.0
127.029602	8157.819824
135.0298	50328.210938
136.062195	10114.450195
201.290497	16745.640625
202.871399	20111.310547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122338
PEPMASS=135.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-threonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](C(=O)O)O)O)O
INCHI=InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
INCHIAUX=JPIJQSOTBSSVTP-STHAYSLISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122338
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122338
SCANS=4067
55.285099	7004.439941
56.856602	8970.200195
57.0742	7633.660156
59.0135	1184932.0
59.018902	29043.460938
66.353798	7431.919922
71.013496	342749.40625
75.008499	2333285.0
87.008301	36879.578125
89.024101	2744695.0
99.008301	53854.300781
115.069702	9657.839844
117.018997	1413427.0
135.029907	39204.75
173.502808	12771.969727
201.070801	13102.650391
201.285995	29028.539062
201.304901	8643.070312
202.875793	31737.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122341
PEPMASS=135.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-threonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H](C(=O)O)O)O)O
INCHI=InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1
INCHIAUX=JPIJQSOTBSSVTP-STHAYSLISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122341
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122341
SCANS=4068
56.862301	16907.910156
59.0135	855574.125
71.013496	241669.90625
75.0084	1570333.0
87.0084	21247.900391
89.024101	1941464.0
99.008904	29730.960938
117.018997	919729.625
135.029694	34211.320312
149.455093	15628.75
173.487503	21877.289062
201.070999	25840.390625
201.286896	22157.169922
202.874298	27819.939453
203.742996	19370.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122343
PEPMASS=138.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Nitrophenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[N+](=O)[O-])O
INCHI=InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
INCHIAUX=BTJIUGUIPKRLHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122343
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122343
SCANS=4069
52.812801	470856.40625
64.632004	494256.90625
92.026497	24251720.0
92.033798	2390321.0
96.201599	604506.6875
108.0215	211942208.0
108.030701	17739900.0
108.034698	6942846.0
108.706703	630169.375
122.025002	687298.625
138.019608	412068000.0
138.0327	24914180.0
138.038193	13910350.0
159.887207	558642.8125
185.019501	647573.625
191.754593	511236.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122346
PEPMASS=138.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Nitrophenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[N+](=O)[O-])O
INCHI=InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
INCHIAUX=BTJIUGUIPKRLHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122346
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122346
SCANS=4070
79.947998	915176.875
91.146103	965298.8125
92.026497	28906310.0
92.033798	3017106.0
92.847198	856051.625
93.034302	1446137.0
94.9049	864478.375
101.503098	1069502.0
108.0215	251305904.0
108.030602	20701460.0
108.034698	8762503.0
109.445297	915612.5
114.712799	974373.625
138.019501	500742912.0
138.0327	29976180.0
138.038193	16957430.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122348
PEPMASS=138.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Nitrophenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[N+](=O)[O-])O
INCHI=InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
INCHIAUX=BTJIUGUIPKRLHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122348
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122348
SCANS=4071
68.903099	1042226.0
73.687599	975265.5
76.070099	872054.125
92.026497	28209660.0
92.033798	3073872.0
108.0215	228124192.0
108.030701	21385850.0
108.034798	8113807.0
123.262398	1026870.0
138.019501	438019296.0
138.032806	30636000.0
138.0383	15222110.0
152.033401	970299.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122350
PEPMASS=138.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Nitrophenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[N+](=O)[O-])O
INCHI=InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
INCHIAUX=BTJIUGUIPKRLHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122350
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122350
SCANS=4072
52.750599	943268.375
61.498501	909643.375
92.026604	22758330.0
92.033798	2360401.0
102.425499	1097567.0
108.0215	188951504.0
108.0308	17643510.0
108.034897	6308719.0
138.019608	356495296.0
138.032898	23511350.0
138.038406	12824120.0
156.238098	891928.375
196.541306	958382.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122353
PEPMASS=138.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Nitrophenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[N+](=O)[O-])O
INCHI=InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
INCHIAUX=BTJIUGUIPKRLHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122353
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122353
SCANS=4073
51.370098	702343.625
57.757	901769.8125
90.316498	718127.125
92.026497	13455600.0
108.0215	122790600.0
108.030701	10559410.0
108.034897	4286782.0
138.019608	253403104.0
138.032806	15843420.0
138.038193	8896558.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122355
PEPMASS=138.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Nitrophenol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[N+](=O)[O-])O
INCHI=InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
INCHIAUX=BTJIUGUIPKRLHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122355
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122355
SCANS=4074
106.257202	5464.830078
108.0215	727510.6875
108.030701	66075.65625
108.035004	26295.230469
127.814598	6381.129883
138.019608	61231.78125
141.538406	5108.27002
149.745697	5485.490234
161.512299	6551.02002
202.101395	307.660004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122357
PEPMASS=138.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Nitrophenol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[N+](=O)[O-])O
INCHI=InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
INCHIAUX=BTJIUGUIPKRLHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122357
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122357
SCANS=4075
92.448799	156451.703125
108.0215	11817750.0
108.030701	1113025.0
110.428001	134233.296875
138.019501	1896238.0
192.629501	190235.90625
202.101196	266.799988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122359
PEPMASS=138.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Nitrophenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[N+](=O)[O-])O
INCHI=InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
INCHIAUX=BTJIUGUIPKRLHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122359
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122359
SCANS=4076
50.0037	11308.639648
52.2262	4038.620117
65.999001	6036.149902
67.015404	4525.410156
79.005798	6450.970215
79.019798	7759.040039
91.018997	25119.919922
92.026802	3487295.0
93.034798	26512.619141
95.013496	13604.769531
107.712097	28701.5
108.021797	26947790.0
108.332703	33364.03125
122.024902	24967.259766
137.572906	37549.929688
138.019806	33111080.0
138.468994	41312.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122361
PEPMASS=138.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Nitrophenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[N+](=O)[O-])O
INCHI=InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
INCHIAUX=BTJIUGUIPKRLHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122361
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122361
SCANS=4077
90.984596	174452.40625
91.018501	206724.703125
92.026299	25421210.0
93.034401	163319.40625
93.899803	120140.601562
107.712898	395667.6875
108.021301	191804304.0
108.331299	392155.5
122.0242	174093.90625
126.075996	147624.5
137.573807	584996.875
138.019302	304277408.0
138.466995	655542.625
141.617996	148050.09375
201.290894	163834.59375
202.872696	223636.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122364
PEPMASS=138.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Nitrophenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[N+](=O)[O-])O
INCHI=InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
INCHIAUX=BTJIUGUIPKRLHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122364
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122364
SCANS=4078
62.962601	745623.0
70.546402	691922.375
92.020103	1403880.0
92.026398	32584940.0
108.0214	251364608.0
134.0569	691856.375
138.019394	411166208.0
152.323196	859015.875
201.288895	1081586.0
202.872101	1139426.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122365
PEPMASS=138.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Nitrophenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[N+](=O)[O-])O
INCHI=InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
INCHIAUX=BTJIUGUIPKRLHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122365
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122365
SCANS=4079
58.582401	713071.875
62.554001	752557.3125
77.111504	746669.0
88.849701	781509.6875
92.021103	852483.8125
92.026398	14091240.0
95.8451	756769.1875
108.0215	112325296.0
120.912003	811291.125
138.019394	172877504.0
163.269394	975181.1875
201.071396	1175977.0
201.290405	1216098.0
202.872101	1219678.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122368
PEPMASS=138.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Nitrophenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[N+](=O)[O-])O
INCHI=InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
INCHIAUX=BTJIUGUIPKRLHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122368
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122368
SCANS=4080
75.089104	313722.90625
92.026398	4233976.0
108.0215	29910020.0
126.0532	330204.3125
138.019394	50984712.0
173.503494	475567.8125
201.072495	387495.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122370
PEPMASS=138.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Nitrophenol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[N+](=O)[O-])O
INCHI=InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
INCHIAUX=BTJIUGUIPKRLHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122370
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122370
SCANS=4081
54.400101	8123.759766
70.451897	8516.019531
108.021599	727352.3125
127.704903	9453.990234
138.019608	14568.110352
201.285995	28892.429688
202.876801	22002.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122372
PEPMASS=138.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Nitrophenol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[N+](=O)[O-])O
INCHI=InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
INCHIAUX=BTJIUGUIPKRLHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122372
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122372
SCANS=4082
108.0214	675082.125
116.6017	9384.200195
138.019394	14812.009766
139.022995	11497.629883
141.944	9194.860352
156.412598	8258.820312
201.070694	14265.849609
201.286301	27441.640625
202.447693	8870.360352
202.875702	30275.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122374
PEPMASS=138.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Nitrophenol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[N+](=O)[O-])O
INCHI=InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
INCHIAUX=BTJIUGUIPKRLHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122374
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122374
SCANS=4083
52.195301	74092.960938
101.849403	76537.328125
108.0215	1355958.0
166.099899	96605.09375
201.072495	140152.296875
201.2892	223823.703125
202.872406	162375.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122376
PEPMASS=138.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Nitrophenol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[N+](=O)[O-])O
INCHI=InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
INCHIAUX=BTJIUGUIPKRLHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122376
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122376
SCANS=4084
57.513199	8166.490234
58.636902	8039.009766
67.251198	8288.519531
71.371002	8301.910156
96.2715	7431.5
99.532097	7412.899902
103.887398	7853.220215
108.021599	697009.1875
111.2743	8276.209961
115.2341	9177.240234
138.019394	18383.849609
160.850204	8397.429688
173.485794	11760.280273
201.070496	13341.160156
201.290695	11628.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122378
PEPMASS=138.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Nitrophenol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1[N+](=O)[O-])O
INCHI=InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
INCHIAUX=BTJIUGUIPKRLHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122378
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122378
SCANS=4085
53.428299	7592.27002
54.809101	7538.47998
73.152702	7581.899902
108.0215	609853.375
136.507904	7919.910156
138.019501	13818.450195
201.070007	10125.610352
201.2901	30639.789062
202.871994	31115.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122380
PEPMASS=145.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoglutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)C(=O)O
INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122380
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122380
SCANS=4086
51.185001	7837.779785
55.0187	175716.09375
55.022099	35582.261719
57.030899	79151.34375
57.034401	2214035.0
57.037899	427722.40625
57.0397	93654.4375
59.5835	7699.149902
69.352203	8320.030273
73.029198	501827.3125
73.034401	69345.921875
73.037003	19259.789062
83.013603	155477.203125
83.019699	16228.629883
83.050499	7957.689941
100.933899	16139.410156
101.0242	6806849.0
101.032501	631510.5
101.036301	254885.90625
101.088997	11962.080078
145.014206	926840.6875
145.028305	52377.53125
145.034195	30946.410156
146.218307	11997.429688
146.238495	12402.679688
159.683197	10118.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122382
PEPMASS=145.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoglutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)C(=O)O
INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122382
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122382
SCANS=4087
55.0187	211890.5
57.034302	3324503.0
57.037899	639724.625
72.813904	51166.859375
73.029198	574137.625
83.013603	239820.0
101.024101	9999581.0
101.032501	960470.6875
101.0364	373297.8125
145.014099	1349593.0
173.497498	112099.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122385
PEPMASS=145.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoglutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)C(=O)O
INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122385
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122385
SCANS=4088
51.926498	63884.5
55.0187	303113.0
57.034302	4106278.0
57.037899	785872.125
59.567299	60706.269531
73.029297	843050.375
73.034401	138500.5
83.013603	243081.796875
83.374901	64719.21875
91.306099	64657.75
101.0242	13902850.0
101.032501	1345611.0
101.036301	474250.09375
145.014099	1760257.0
156.813797	77095.101562
173.520401	136577.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122388
PEPMASS=145.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoglutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)C(=O)O
INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122388
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122388
SCANS=4089
55.0187	266221.59375
55.021999	113850.796875
57.034401	4192965.0
57.037899	802916.125
57.0397	157558.203125
73.029198	872214.625
73.034302	133007.09375
83.013702	284949.59375
88.054298	72849.78125
101.0242	13485000.0
101.032501	1289174.0
101.036301	476144.1875
113.782402	64220.851562
123.138298	80285.179688
145.014099	1739954.0
150.046799	66072.023438
191.248901	69256.75
202.101807	328.690002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122390
PEPMASS=145.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoglutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)C(=O)O
INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122390
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122390
SCANS=4090
55.018799	172326.296875
57.034302	2547293.0
57.037899	488623.3125
73.029198	559268.125
83.014099	141113.59375
83.535103	72788.476562
84.2827	69802.976562
101.0242	8678924.0
101.032501	847335.625
101.036102	272534.59375
138.2854	81731.960938
145.014099	1090084.0
173.518005	265777.40625
183.901306	73541.578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122392
PEPMASS=145.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoglutaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)C(=O)O
INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122392
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122392
SCANS=4091
52.081501	55589.480469
57.034302	1404094.0
57.037899	279229.1875
57.039799	68522.34375
57.504398	60381.621094
63.155102	55741.929688
68.4916	54688.46875
73.029602	126491.703125
73.033997	64208.25
84.454002	56642.449219
101.0242	54817848.0
101.032501	5613456.0
101.036301	1986736.0
104.964897	56391.019531
114.620697	51681.871094
134.082108	57814.910156
178.275208	57713.230469
202.101395	203.300003
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122394
PEPMASS=145.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoglutaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)C(=O)O
INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122394
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122394
SCANS=4092
57.034401	722267.375
62.460499	71753.75
72.897903	94372.078125
94.389503	81927.789062
101.024101	29327010.0
101.032501	2959064.0
101.036301	1038050.0
137.464905	103996.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122396
PEPMASS=145.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoglutaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)C(=O)O
INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122396
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122396
SCANS=4093
57.034302	354841.40625
57.037899	79186.046875
63.516102	30119.740234
73.029602	39143.28125
76.821404	28111.330078
100.933502	50994.070312
101.0242	14634210.0
101.032501	1506455.0
101.036301	507986.0
173.521698	75283.171875
179.564407	33060.71875
204.679306	32366.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122399
PEPMASS=145.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoglutaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)C(=O)O
INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122399
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122399
SCANS=4094
54.219898	16218.240234
57.034302	210739.0
57.037899	48977.5
73.0298	15914.900391
91.698799	15135.379883
100.933403	46907.039062
100.940697	23923.519531
101.024101	9946405.0
101.032501	1022480.0
101.036301	337177.5
105.397301	16052.169922
202.101898	419.630005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122401
PEPMASS=145.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoglutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)C(=O)O
INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122401
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122401
SCANS=4095
55.0186	128702.898438
55.021801	4478.580078
56.9161	3318.379883
57.034199	1382494.0
57.037601	46856.089844
73.029099	276535.0
73.034203	5200.27002
80.995499	7777.419922
83.013496	83343.757812
83.050301	5639.779785
99.925499	7352.100098
100.933296	36945.460938
101.024002	3054469.0
112.546303	3847.530029
119.705101	3141.590088
145.013901	268389.1875
173.487595	4876.220215
185.289703	3644.949951
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122404
PEPMASS=145.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoglutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)C(=O)O
INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122404
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122404
SCANS=4096
55.0186	184307.0
57.034302	2053667.0
57.039299	54418.230469
60.394901	12434.969727
73.029099	424470.0
83.013496	102561.898438
93.985001	11281.240234
98.971397	15001.879883
100.933403	30067.919922
101.024002	4569464.0
121.462097	13273.929688
145.013901	409084.8125
163.494293	14296.230469
169.097107	14799.549805
201.288193	38893.839844
202.873505	40736.878906
204.015198	14720.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122431
PEPMASS=145.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoglutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)C(=O)O
INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122431
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122431
SCANS=4097
53.687901	20184.789062
55.0186	192394.09375
57.034302	2150493.0
67.996201	21893.060547
73.025398	28644.789062
73.029198	412977.8125
83.013397	123532.203125
98.971901	25800.589844
100.933601	44003.898438
101.024101	4469120.0
113.813301	25683.669922
145.013901	375376.59375
186.009598	28858.810547
193.156403	22518.25
201.071198	49543.128906
201.2883	41988.25
202.873306	47218.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122433
PEPMASS=145.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoglutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)C(=O)O
INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122433
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122433
SCANS=4098
54.495399	25113.429688
55.018501	141508.0
57.034302	1642070.0
66.471901	28693.460938
67.648598	24417.480469
73.029099	344118.0
83.013397	92490.703125
100.933098	34493.148438
101.024002	3624152.0
145.014008	308516.0
201.069199	29671.720703
202.872406	32310.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122435
PEPMASS=145.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoglutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)C(=O)O
INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122435
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122435
SCANS=4099
55.018501	74473.953125
57.034302	1100132.0
67.734596	23555.75
73.029099	205429.203125
74.824997	24860.810547
83.013496	55950.371094
88.5392	23108.619141
100.933296	37249.0
101.024101	2231366.0
136.027695	28108.919922
137.156693	24237.830078
145.014008	209142.59375
164.466797	27055.550781
201.290497	67565.40625
202.871902	57625.261719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122438
PEPMASS=145.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoglutaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)C(=O)O
INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122438
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122438
SCANS=4100
57.034302	2483549.0
73.029099	250596.296875
83.0131	71774.132812
87.930901	59364.410156
91.928802	69551.84375
100.743797	264735.0
101.024002	144841792.0
101.305397	275804.3125
201.286606	121254.101562
201.813995	61034.191406
202.874298	154192.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122441
PEPMASS=145.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoglutaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)C(=O)O
INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122441
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122441
SCANS=4101
57.034199	1922582.0
100.744102	146435.203125
101.024002	104722400.0
101.305	129169.5
152.688202	112473.0
188.632507	132624.90625
201.070496	170374.0
201.287003	297934.40625
202.873993	264988.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122444
PEPMASS=145.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoglutaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)C(=O)O
INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122444
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122444
SCANS=4102
57.034199	1025329.0
74.645302	71755.242188
82.998802	74154.226562
101.024002	50964168.0
105.856201	72991.210938
144.828201	74453.617188
201.289307	204874.203125
202.873993	189286.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122471
PEPMASS=145.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoglutaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)C(=O)O
INCHI=InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
INCHIAUX=KPGXRSRHYNQIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122471
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122471
SCANS=4103
57.034401	444411.3125
62.935299	49460.269531
100.1427	39713.269531
100.744698	61396.519531
101.0242	24633990.0
101.304901	51506.109375
111.037903	40315.359375
201.071396	58601.691406
201.289307	144673.0
202.873001	134176.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122474
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,6-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122474
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122474
SCANS=4104
51.0065	1198249.0
57.850399	1238734.0
58.809299	1160976.0
65.003098	6957396.0
65.039398	84362408.0
65.0438	13310740.0
65.045998	3021301.0
67.0187	81250064.0
67.0233	13016900.0
68.573196	1250087.0
70.713402	1175412.0
81.3815	1233705.0
82.142197	1126883.0
91.0187	54173648.0
91.025803	5614723.0
109.029404	347481408.0
109.038696	29141530.0
109.042702	12012580.0
135.008606	116140704.0
135.021606	7107028.0
135.026993	2510798.0
153.019196	410858112.0
153.034607	21867570.0
153.040894	13884630.0
174.021606	1420987.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122477
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,6-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122477
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122477
SCANS=4105
65.002998	6258448.0
65.039398	82663672.0
65.0438	13628020.0
67.0187	76587352.0
67.0233	11948200.0
68.444099	1228980.0
68.467201	1170207.0
79.036598	1284120.0
91.0187	54470768.0
91.025902	4836666.0
91.029297	2359222.0
98.073997	1259800.0
109.029404	332258112.0
109.038696	26780460.0
109.042603	12172140.0
135.008698	109863296.0
135.021606	7072181.0
153.019302	382957504.0
153.034607	20241680.0
153.040894	12790760.0
159.699005	1217042.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122480
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,6-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122480
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122480
SCANS=4106
52.456001	1448239.0
55.709099	1301823.0
65.003098	5651515.0
65.039398	81246736.0
65.0438	14989970.0
67.0187	77007728.0
67.023201	13234050.0
67.025497	2971214.0
80.3022	1313864.0
91.0187	56552720.0
91.025902	7203894.0
109.029297	329427904.0
109.038696	29112890.0
109.042702	12990300.0
117.196297	1414477.0
135.008606	113811400.0
135.0215	7600579.0
153.019196	373935616.0
153.0345	21970970.0
153.041	12788510.0
179.061996	1450019.0
197.626907	1479019.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122482
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,6-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122482
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122482
SCANS=4107
57.380402	1056175.0
64.891602	1169384.0
65.003098	5603110.0
65.039398	73965240.0
65.0438	11881910.0
67.0187	66658680.0
67.0233	10531940.0
91.0187	48981872.0
91.025902	4857921.0
91.029198	1604100.0
109.029404	313857984.0
109.038696	26323810.0
109.042702	10306900.0
126.351601	1214337.0
135.008698	110548496.0
135.021606	6886256.0
135.027206	3339270.0
153.019302	398650912.0
153.034607	21941960.0
153.041	13157120.0
158.801193	1340421.0
173.497192	2418012.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122484
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,6-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122484
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122484
SCANS=4108
54.5495	1198797.0
58.275398	1074307.0
65.002998	5039966.0
65.039398	69715024.0
65.0438	11064380.0
67.0187	62881580.0
67.023201	10162260.0
91.0187	43172368.0
91.025902	4406745.0
109.029297	294109888.0
109.038597	24362450.0
109.042603	11605350.0
115.848801	1208890.0
118.145699	1204492.0
135.008606	96774880.0
135.027206	3221119.0
153.019196	343355008.0
153.0345	18109620.0
153.040894	12176280.0
173.498703	2012817.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122487
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,6-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122487
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122487
SCANS=4109
57.566799	96577.046875
61.520401	86084.65625
65.039398	257467.703125
65.0429	84739.242188
67.019302	106405.398438
88.888496	87245.570312
91.018799	490116.1875
99.906502	93452.742188
109.029297	37491240.0
109.038696	3291280.0
109.042702	1464988.0
135.008499	85709936.0
135.0215	5660033.0
135.026703	3010043.0
145.509399	88182.59375
153.019196	8084917.0
153.034393	477006.8125
164.769302	96526.75
173.517303	188137.796875
188.299103	85388.398438
200.700195	95946.023438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122489
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,6-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122489
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122489
SCANS=4110
52.922901	934988.8125
72.462303	824518.875
91.019501	1330087.0
93.156403	945531.125
109.029404	115306400.0
109.038696	10387710.0
109.042702	3524406.0
135.008606	284959392.0
135.021606	19053630.0
135.026703	8919757.0
153.019196	9821332.0
173.516998	2119322.0
191.9207	825798.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122491
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,6-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122491
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122491
SCANS=4111
51.1577	1640147.0
53.596901	1171940.0
108.134598	1138239.0
109.029404	106558600.0
109.038803	9434568.0
114.848	1209453.0
135.008606	259392000.0
135.021606	17104710.0
135.026794	8817642.0
153.019104	8400896.0
202.101593	216.990005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122494
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,6-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122494
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122494
SCANS=4112
50.502998	1052547.0
108.793999	1096461.0
109.029404	96233648.0
109.038696	8625585.0
135.008606	234309200.0
135.021606	15783570.0
135.026794	7386365.0
153.019302	7989414.0
173.516296	2255709.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122496
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,6-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122496
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122496
SCANS=4113
60.3937	1177580.0
69.485603	1019724.0
82.328102	1104850.0
91.019203	1364314.0
91.711899	1203742.0
93.763496	1125759.0
109.029297	66624728.0
109.038696	6329490.0
117.818802	1141113.0
131.649597	1131701.0
135.008606	166082000.0
135.0215	11702330.0
135.026794	5434625.0
153.019196	5520483.0
167.063293	1102703.0
175.764297	1319058.0
188.239807	1321551.0
202.101807	285.23999
205.537094	1129918.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122498
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,6-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122498
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122498
SCANS=4114
50.5303	70583.148438
59.014	84848.90625
63.023899	550822.375
65.003098	5624743.0
65.039398	79394656.0
65.043503	2508435.0
65.045502	2533236.0
67.0187	68947528.0
67.0252	2096041.0
70.733803	86784.65625
79.018501	132396.5
81.034798	99588.023438
91.0187	44815140.0
92.9981	210249.40625
94.005699	99385.8125
107.013802	515371.1875
107.323502	93298.476562
108.716698	156831.796875
109.029198	233143104.0
109.344002	178177.09375
135.008606	68822432.0
152.499298	159208.296875
153.019104	170873792.0
173.502304	107450.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122500
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,6-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122500
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122500
SCANS=4115
52.636002	985377.125
54.5047	960572.875
63.024101	1479975.0
65.003098	15466740.0
65.039497	238880896.0
67.0187	173766400.0
91.0187	123556400.0
107.014	1531518.0
108.021202	1054535.0
108.7173	1195375.0
109.029404	698680896.0
135.008698	211273504.0
135.019806	3292092.0
135.032898	1463755.0
153.019302	544728832.0
201.070694	1081026.0
201.290604	1065358.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122502
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,6-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122502
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122502
SCANS=4116
61.843399	1700105.0
65.003098	14210900.0
65.039497	262482096.0
65.045601	6938414.0
67.0187	182206592.0
78.0382	1775158.0
91.0187	138888800.0
92.409798	1677944.0
98.888298	2034854.0
102.160004	1757249.0
103.757401	1555149.0
105.583603	1834827.0
109.029404	787901184.0
135.008804	232349792.0
135.019897	3502672.0
138.232193	1708844.0
142.884705	1976336.0
153.019302	619444928.0
173.486099	2473069.0
201.070404	2286539.0
201.289993	3150246.0
202.871994	2828438.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122505
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,6-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122505
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122505
SCANS=4117
65.003098	12271460.0
65.039497	165136192.0
67.018799	119157696.0
91.018799	85526192.0
109.029503	501654016.0
135.008804	149298304.0
153.019394	405893184.0
154.147797	2213475.0
166.065704	2280057.0
173.485001	2783114.0
201.071396	3495699.0
202.871704	3161588.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122507
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,6-Dihydroxybenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122507
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122507
SCANS=4118
57.062199	1302764.0
60.855999	1309257.0
65.002998	5068824.0
65.039497	58505008.0
67.0187	43238912.0
74.055496	1371902.0
90.3536	1625686.0
91.012802	1618788.0
91.0187	28075300.0
109.029503	160544704.0
134.997803	2976208.0
135.008804	50013340.0
139.570801	1411607.0
153.019196	136790496.0
175.008301	1452571.0
201.071106	2220041.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122510
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,6-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122510
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122510
SCANS=4119
50.122501	2262808.0
55.707699	2170908.0
64.140602	2247725.0
66.815002	2241879.0
97.248398	2527936.0
101.429802	2549606.0
109.029297	285618112.0
125.859703	2331622.0
135.008606	620160512.0
149.823898	2447026.0
153.018997	4724218.0
201.290497	4330030.0
202.871506	4708048.0
202.957596	2588500.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122512
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,6-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122512
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122512
SCANS=4120
55.013901	2048124.0
65.928802	2312906.0
82.432602	2236297.0
109.029297	251753600.0
135.008606	571610688.0
153.019104	6647576.0
168.906693	2185218.0
182.789795	2624427.0
201.288803	6950621.0
202.873306	7154053.0
205.464798	2253123.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122515
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,6-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122515
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122515
SCANS=4121
85.2491	2478888.0
108.515602	2892338.0
109.029297	227870800.0
135.008606	512684288.0
153.019302	5407891.0
201.290207	5490405.0
202.873596	4326232.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122517
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,6-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122517
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122517
SCANS=4122
54.4716	2197458.0
56.500801	2066929.0
58.462299	2083434.0
81.649498	2305002.0
95.808403	2400252.0
109.029297	206461696.0
117.421204	2472217.0
135.008606	477497600.0
151.527695	2223583.0
153.018906	6132506.0
199.6436	2415685.0
201.289093	4511267.0
202.872498	5276378.0
205.879593	2219337.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122519
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2,6-Dihydroxybenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=AKEUNCKRJATALU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122519
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122519
SCANS=4123
73.817497	1724628.0
93.491096	1746535.0
109.029297	78791136.0
135.008606	175752400.0
153.019394	2560883.0
201.070908	4403392.0
201.2901	5864771.0
202.872299	5133527.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122521
PEPMASS=161.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxylysine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122521
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122521
SCANS=4124
58.029598	17215.609375
58.0331	5603.669922
68.995598	5604.790039
69.711098	3197.169922
70.029999	5076.990234
72.008904	22076.429688
72.045303	37565.289062
72.050201	8467.679688
74.024498	43447.980469
74.029701	6172.0
84.045303	47374.710938
84.051399	5802.5
85.029297	11281.25
85.034599	3934.689941
86.024803	5995.740234
86.061302	7900.060059
87.0569	6439.220215
95.061302	3803.469971
95.914597	3359.550049
96.317299	3331.409912
97.029404	22212.330078
97.040497	33262.011719
97.077499	7678.919922
98.060799	16883.839844
102.055801	48049.03125
102.064003	6206.819824
108.045601	6341.910156
108.978401	3366.75
111.683899	3572.850098
113.071899	20117.310547
114.056	28580.009766
115.087502	237720.40625
115.097603	19134.390625
116.019302	3213.590088
117.103302	11644.80957
120.019302	4919.02002
122.822197	3950.629883
125.0718	135066.59375
125.083099	9759.5
126.055901	19261.830078
132.8936	3571.149902
141.066895	112165.898438
141.080505	6127.600098
143.082504	381056.40625
143.096405	22242.210938
143.102295	14189.599609
143.238602	4255.930176
159.077393	78025.710938
160.842102	37548.550781
161.093002	3110776.0
161.109497	166357.296875
161.116394	99046.65625
170.650208	3704.860107
181.985794	3591.120117
202.101501	212.690002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122524
PEPMASS=161.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxylysine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122524
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122524
SCANS=4125
57.0942	12566.360352
58.0298	27887.220703
58.2854	12201.160156
72.0093	29166.519531
72.045303	38094.800781
72.049896	17941.410156
74.024498	65548.1875
84.045303	61891.871094
92.137604	11758.070312
97.0298	18209.199219
97.040901	41816.441406
98.0616	18306.839844
102.056	57263.878906
113.072502	23949.730469
114.055702	35651.671875
115.087601	289433.3125
117.103897	20959.460938
125.0718	155979.296875
126.056702	17729.75
134.301102	12732.509766
141.066895	139886.0
143.082504	519501.09375
143.095993	29736.669922
159.077499	96995.648438
160.841995	71686.0
161.093094	4045250.0
161.109497	222702.703125
161.116501	126819.796875
173.498001	30650.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122526
PEPMASS=161.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxylysine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122526
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122526
SCANS=4126
54.137699	15530.089844
58.0298	17940.630859
72.045799	32732.0
72.049698	15152.219727
74.024803	38070.871094
84.045303	41612.128906
90.272301	15728.400391
92.928299	34795.691406
95.062202	15054.099609
95.735397	14214.839844
97.041	17179.199219
102.056297	28518.710938
114.056099	29768.539062
115.087601	232572.09375
125.071999	90872.59375
141.067001	91603.078125
143.082596	369694.1875
143.0961	23076.019531
159.077698	60058.230469
160.842102	94710.15625
161.093094	2702717.0
161.109497	136375.5
161.116592	90871.382812
175.879501	15502.650391
191.595001	16907.939453
202.101898	279.570007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122528
PEPMASS=161.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxylysine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122528
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122528
SCANS=4127
51.720501	10632.480469
63.550098	13469.030273
71.278603	12447.519531
72.045502	18684.289062
74.025002	19152.359375
84.045799	17400.919922
85.486603	14434.129883
92.927696	42504.511719
102.056396	25457.550781
109.404701	13981.540039
115.087601	113377.898438
123.766502	12954.950195
125.0718	52995.421875
141.066895	47361.878906
141.078293	14492.69043
143.082504	189066.90625
155.043396	12792.919922
159.078003	46829.398438
160.841995	63561.648438
161.093094	1539697.0
161.109406	77973.9375
161.115997	54218.078125
202.101501	276.649994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122531
PEPMASS=161.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxylysine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122531
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122531
SCANS=4128
51.951801	6658.200195
72.9366	6996.459961
83.391998	6668.220215
88.058601	8193.44043
115.088402	11198.089844
143.082199	19561.740234
161.093002	157408.90625
163.058807	8167.5
167.205399	8029.439941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122532
PEPMASS=161.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxylysine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122532
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122532
SCANS=4129
58.029598	12973.019531
59.013699	6681.709961
61.988201	40080.160156
72.008904	6331.930176
72.045303	13629.290039
74.024696	10385.69043
84.045303	17155.949219
85.029503	4111.040039
97.029602	6193.169922
97.040298	7228.959961
100.968803	5221.850098
101.923897	15930.419922
102.056099	10127.0
103.0495	3793.75
114.056396	9040.599609
115.087502	84319.070312
116.947502	4302.680176
118.926697	30468.779297
125.071999	39857.890625
126.056396	4181.839844
141.067093	25538.279297
143.082397	96471.851562
159.078094	18442.279297
160.892502	4558.419922
161.093307	595022.5
201.071396	5219.209961
201.289307	10379.169922
202.872604	8706.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122533
PEPMASS=161.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxylysine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122533
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122533
SCANS=4130
57.457001	3283.350098
58.029701	10894.429688
59.013599	3385.540039
59.239101	4067.47998
61.9883	47442.191406
65.039497	3918.540039
72.009003	8605.259766
72.045403	12814.19043
74.024696	11371.30957
83.568604	3439.959961
84.045403	18673.390625
85.029404	5129.080078
97.029198	8020.75
97.040604	7754.930176
98.061203	4423.120117
99.925797	5011.399902
100.9263	3619.139893
101.923897	16524.910156
102.055901	13472.120117
113.072098	5243.910156
114.056099	10978.19043
115.0877	79671.429688
116.947098	5315.109863
118.225502	3496.77002
118.926903	23232.550781
125.071899	35108.820312
126.056198	7647.589844
141.067001	30176.589844
143.082504	103027.898438
152.716599	3670.909912
159.077698	23516.460938
160.893295	5709.25
160.936905	4951.720215
161.093307	673228.875
201.070602	6623.899902
201.289795	9349.570312
202.872299	8897.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122535
PEPMASS=161.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxylysine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122535
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122535
SCANS=4131
58.0299	14201.269531
59.013699	5568.040039
61.9883	42189.648438
63.544102	3393.01001
70.155602	3321.949951
72.008904	6498.430176
72.045601	14452.959961
74.024597	12155.30957
84.045403	18531.539062
85.029297	5224.509766
86.061203	3941.550049
86.936798	5217.209961
97.029701	6254.640137
100.968697	4363.97998
101.023903	3737.889893
101.924202	13987.589844
102.056	12562.299805
113.071899	6721.549805
114.055901	10917.320312
115.079102	6481.689941
115.0877	80316.078125
117.103798	4116.120117
118.926903	25165.160156
125.072098	32218.460938
125.0812	5207.609863
126.056396	3918.679932
134.796402	4096.549805
141.066895	26924.949219
143.082504	103889.5
159.077896	19446.609375
160.893097	6544.180176
161.093399	614630.375
201.070496	5227.680176
201.289307	8239.740234
202.872894	7525.02002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122537
PEPMASS=161.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxylysine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122537
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122537
SCANS=4132
56.895802	3583.27002
58.029701	11008.69043
59.013901	6337.129883
61.9883	45113.851562
63.398102	3444.320068
69.1325	3579.560059
72.009102	6316.589844
72.045403	13127.660156
74.024597	9956.530273
84.045502	16326.30957
97.029602	5822.660156
97.040802	5456.779785
98.5905	3991.52002
99.925201	5175.259766
101.024902	3893.419922
101.924004	12587.769531
102.056	8982.730469
102.4786	3311.929932
113.071602	4774.939941
114.055801	5001.040039
115.0877	74006.71875
116.947197	4700.180176
117.103798	5154.850098
118.926804	25332.580078
122.0187	3298.179932
125.072098	29678.539062
126.055702	5495.149902
141.066803	28202.900391
143.082504	80203.710938
158.296402	4046.659912
159.078003	14395.450195
160.938004	5062.790039
161.093307	583083.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122539
PEPMASS=161.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxylysine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122539
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122539
SCANS=4133
58.0298	10816.429688
59.013699	5421.97998
61.988201	44864.171875
72.009003	3602.889893
72.045502	11944.730469
72.8787	3233.98999
74.024597	9416.669922
84.045303	16844.619141
87.056602	4126.209961
92.780602	3267.810059
97.040604	9020.070312
101.923897	12362.679688
102.055901	10969.280273
110.616699	3376.300049
114.056	8392.55957
114.7295	3467.469971
115.087601	58007.519531
116.946999	4218.370117
117.103798	5691.620117
118.926903	27682.599609
125.071899	25152.039062
126.056396	4924.669922
128.343002	3671.02002
141.067001	20303.869141
143.082504	77603.296875
145.022705	4334.009766
147.906799	4044.590088
159.077606	14805.879883
161.093307	527901.3125
173.485306	6048.609863
201.071304	5924.490234
201.2901	7309.220215
202.872101	8416.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122542
PEPMASS=161.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxylysine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122542
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122542
SCANS=4134
58.029499	50391.589844
59.2332	11307.980469
70.029404	90011.929688
71.024696	17414.859375
72.045097	434662.6875
74.024498	14705.5
84.045097	503989.09375
87.055801	12333.610352
91.980499	12432.820312
92.000702	11005.040039
95.7173	11593.519531
97.029099	86981.523438
97.040298	465546.09375
97.076599	45652.179688
98.060699	50223.199219
102.055603	36755.660156
108.045097	22567.410156
108.580498	10568.419922
113.071899	46692.519531
114.055702	449287.59375
115.087402	1097597.0
117.102997	121622.898438
125.0718	2102141.0
126.055901	37112.449219
141.066803	1153401.0
143.082306	5797838.0
144.079407	11614.700195
161.093597	35418.308594
201.071503	17225.679688
201.289902	19576.060547
202.870407	18813.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122544
PEPMASS=161.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxylysine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122544
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122544
SCANS=4135
57.950199	14990.05957
58.029598	55882.609375
65.457802	16041.480469
70.029701	87307.960938
72.041199	27476.699219
72.045303	488529.0
84.045303	557111.625
89.761299	16563.269531
97.029297	107015.203125
97.040398	494289.59375
97.077003	27041.880859
98.060501	29255.160156
99.008797	17233.900391
102.055603	26318.189453
106.217201	16382.080078
108.045197	30227.810547
113.071999	33007.070312
114.055901	504926.6875
115.087601	1135240.0
116.947304	19266.660156
117.103203	117731.0
125.071999	2192630.0
126.056198	29466.699219
141.066895	1155654.0
143.082504	6318130.0
153.449799	20831.300781
155.331604	19389.369141
161.093704	33646.980469
201.070602	21283.880859
201.290497	49958.808594
202.872696	40980.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122547
PEPMASS=161.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxylysine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122547
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122547
SCANS=4136
54.1889	18860.509766
56.6404	16900.130859
57.2285	15934.740234
58.029499	41669.699219
59.536598	16968.779297
70.029404	76593.742188
72.045097	360177.3125
84.044998	420431.3125
97.028999	65352.019531
97.040298	353503.3125
97.076797	32728.300781
98.060898	41814.058594
102.055603	26195.699219
108.045197	40050.25
108.311401	16699.160156
112.264397	19599.029297
113.071701	22941.669922
114.055702	353177.6875
115.087402	906477.8125
117.102997	89935.992188
125.0718	1693921.0
126.056	21622.400391
129.247192	19819.320312
141.066803	923168.375
143.082306	4724372.0
188.567902	19051.089844
201.070999	31705.960938
201.289993	37729.230469
202.871201	41709.648438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122549
PEPMASS=161.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxylysine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122549
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122549
SCANS=4137
50.077499	13339.009766
51.500099	14861.629883
58.029598	24625.75
70.029701	62634.21875
71.025002	15904.69043
72.045403	303332.1875
84.045303	320868.5
97.029099	49357.339844
97.040398	281420.5
97.076897	20312.630859
98.060997	35418.050781
102.055702	23925.869141
108.045197	24062.339844
113.0718	27884.099609
114.055901	290154.40625
115.087601	683561.5
117.103203	60909.890625
125.071999	1359146.0
126.055603	28936.470703
141.066895	777073.125
141.794998	13494.900391
143.082397	3936014.0
163.430405	18650.730469
187.276398	14692.209961
201.072098	14931.400391
201.291901	28768.310547
202.868805	35514.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122552
PEPMASS=161.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydroxylysine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122552
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122552
SCANS=4138
58.029701	23190.679688
70.029602	52825.929688
72.045097	219153.5
74.024399	12846.080078
84.040398	15262.049805
84.045097	259729.0
86.378098	14139.150391
90.5989	11239.620117
97.0289	44292.648438
97.040298	220782.90625
97.076797	22262.109375
98.060898	21988.109375
108.044899	15556.950195
111.6884	11481.919922
113.071899	23675.800781
114.055801	220859.09375
115.087402	539130.8125
117.103104	52537.859375
125.0718	1005605.0
139.259293	11866.679688
141.066803	542093.8125
143.082306	2907246.0
147.114105	14397.169922
180.862	12310.330078
201.2901	46293.921875
202.871994	50663.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122554
PEPMASS=168.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122554
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122554
SCANS=4139
50.747898	22114.460938
52.060299	25864.810547
56.466702	28670.349609
67.1633	22353.589844
67.2425	25121.070312
79.0186	65457.398438
80.050301	78669.5
82.476997	27972.859375
83.6278	23395.880859
92.0504	193176.5
94.029503	35780.519531
94.066399	54664.148438
105.021896	26893.939453
106.030197	42398.261719
107.037498	1000970.0
107.0466	100977.703125
108.045303	2226102.0
108.054604	199556.5
110.060997	201121.796875
120.045197	180248.703125
121.0532	1441430.0
121.064003	103316.898438
122.024101	72601.703125
122.060997	3753581.0
122.072098	269652.5
122.076698	122106.0
123.033096	32163.240234
135.032394	265818.90625
136.040405	80075.40625
138.056	1253183.0
138.068802	71591.992188
142.354996	27395.259766
148.041199	59708.519531
150.055893	5839939.0
150.070908	333717.59375
150.076996	188335.5
166.050903	1597431.0
166.0681	86790.578125
168.066605	2037573.0
168.084305	84971.03125
173.521606	26654.609375
202.102005	257.799988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122557
PEPMASS=168.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122557
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122557
SCANS=4140
77.253799	25504.880859
79.0187	83981.476562
80.050301	80526.773438
82.278099	27519.089844
92.0504	162513.703125
107.037498	932829.875
107.0466	82468.4375
108.045303	2228852.0
108.054497	184561.703125
110.060898	239024.40625
120.006699	26903.759766
120.045403	225679.90625
121.0532	1416477.0
121.064102	102708.296875
122.024498	73698.257812
122.060898	3800224.0
122.071999	271921.40625
122.076401	117520.101562
123.032997	33599.980469
135.032303	260404.203125
136.041306	56688.378906
138.056	1312860.0
138.068802	93731.5625
148.040207	89977.828125
150.055893	6011548.0
150.070908	309006.5
150.076996	217139.203125
154.703598	29901.240234
166.050903	1498419.0
168.066498	2040359.0
168.084396	94718.5625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122559
PEPMASS=168.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122559
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122559
SCANS=4141
68.1745	29324.589844
76.730797	27422.669922
79.018898	60841.121094
80.050797	59380.441406
80.055603	28200.150391
84.740601	26823.150391
92.050301	207332.0
94.066498	36216.761719
107.037498	992413.375
107.0466	77435.09375
107.669098	26949.789062
108.045303	2197899.0
108.054604	193951.40625
110.060997	201968.0
111.668503	30337.980469
115.540604	24907.349609
120.045403	163304.703125
121.0532	1302732.0
121.063599	97220.3125
122.060997	3627671.0
122.071999	258311.296875
122.0765	118954.5
123.033401	31366.179688
135.032501	242537.203125
136.040298	97724.898438
138.056	1281155.0
138.068802	68203.078125
148.040207	105871.398438
149.048996	39436.808594
150.056	5797905.0
150.070908	321826.59375
150.076996	191237.09375
164.479599	32786.738281
166.050903	1581473.0
168.066605	2122181.0
168.084396	89805.671875
197.210403	32014.160156
202.101395	240.970001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122561
PEPMASS=168.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122561
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122561
SCANS=4142
79.019203	54018.550781
80.050797	64992.691406
88.058998	32780.941406
92.050201	211209.09375
94.0662	60488.019531
107.037399	996445.375
107.046501	101056.296875
107.909203	27191.140625
108.045303	2209756.0
108.054604	203990.09375
110.060898	218768.703125
120.045502	162875.796875
121.053101	1310838.0
121.063599	91005.46875
122.060898	3648343.0
122.071999	263237.59375
122.076698	134954.40625
135.032394	262654.1875
136.0401	89254.09375
138.055893	1266624.0
138.068604	76032.976562
146.360794	28422.109375
148.040207	91931.34375
148.052795	30376.640625
150.055893	5810165.0
150.070908	309521.1875
150.076996	219362.796875
166.050797	1512587.0
166.0681	68839.789062
166.075699	40856.429688
168.066498	1982491.0
168.084396	88541.609375
173.496399	62874.601562
190.785995	30993.550781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122563
PEPMASS=168.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122563
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122563
SCANS=4143
61.766998	21420.220703
64.574402	22124.490234
74.168602	22140.599609
74.802399	22057.539062
77.041801	25445.480469
81.2631	21328.179688
92.051201	25308.199219
103.715302	21455.519531
108.045898	28802.119141
120.308601	23290.970703
122.060898	82008.109375
136.040298	134902.09375
138.055801	3334794.0
138.069	214577.0
138.074799	116645.703125
150.055801	12693100.0
150.070801	723259.8125
150.076904	435678.6875
164.035599	37851.441406
166.0513	37448.570312
190.616898	19940.019531
206.584595	20486.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122565
PEPMASS=168.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122565
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122565
SCANS=4144
79.0299	25354.199219
90.574402	25631.679688
93.646896	33953.398438
108.045898	45818.660156
122.060699	96040.726562
136.0401	159336.296875
138.055893	3821665.0
138.068893	248473.796875
138.074905	144516.09375
150.055893	15051920.0
150.070801	897576.375
150.076996	527692.125
164.036407	40527.851562
173.518295	40154.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122567
PEPMASS=168.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122567
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122567
SCANS=4145
88.443497	33458.949219
108.045303	55106.429688
122.060799	104654.898438
125.476303	31298.029297
136.040298	191075.796875
138.055893	4229277.0
138.069107	298622.6875
138.074997	142448.703125
149.717499	42077.96875
150.055893	16583030.0
150.070908	1024788.0
150.077103	558770.6875
164.036499	48740.929688
179.854706	39521.691406
202.664703	36643.859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122570
PEPMASS=168.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122570
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122570
SCANS=4146
51.7192	33377.921875
55.530899	42681.019531
62.4151	27901.919922
72.7836	26334.609375
102.623199	30693.830078
108.046303	57739.648438
109.685303	25923.330078
122.060799	103470.898438
136.040298	172882.40625
138.055893	4302834.0
138.069107	292838.90625
138.074905	155805.203125
150.055893	16114820.0
150.070908	983837.5
150.076996	523301.8125
155.182999	32495.550781
164.035294	47127.339844
167.185501	32400.449219
173.518707	51123.898438
202.101593	259.850006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122572
PEPMASS=168.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122572
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122572
SCANS=4147
57.9468	26898.589844
80.976898	24289.539062
106.684998	27252.849609
108.045998	53492.390625
122.060898	92593.609375
136.040207	171446.703125
138.056	3698946.0
138.069107	237571.5
138.074997	146408.796875
143.265701	25347.099609
150.055893	14425550.0
150.070908	854789.3125
150.077103	517072.09375
164.035706	36324.71875
166.051407	38051.699219
202.388199	26071.619141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122573
PEPMASS=168.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122573
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122573
SCANS=4148
56.681	114347.296875
57.008801	102153.101562
62.752998	113925.101562
65.003403	124595.0
65.039597	214876.0
68.627403	102046.796875
69.034302	174024.796875
79.018799	588975.625
80.0504	645519.375
89.291603	93782.757812
92.0504	1738958.0
94.029701	300377.3125
94.066101	642702.875
106.029602	322370.0
106.199303	108514.0
107.037598	8391444.0
108.045403	17771390.0
110.060997	1563192.0
120.045403	1430089.0
121.053299	10572480.0
121.690102	115387.0
122.024696	305565.40625
122.061096	30338590.0
123.0327	301958.8125
132.044907	174495.90625
135.032501	1940261.0
136.040405	672625.3125
138.056	9412129.0
148.040298	535246.125
149.048706	143088.59375
150.056	40152480.0
155.113403	111674.898438
166.050903	10901510.0
168.066605	10831550.0
173.503006	190162.5
201.071899	146976.0
201.289993	216185.796875
202.871704	230746.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122575
PEPMASS=168.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122575
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122575
SCANS=4149
56.98	115570.703125
65.039398	165688.796875
79.0187	703740.0
80.050201	478891.5
92.050301	1512599.0
94.029701	269547.1875
94.065804	541612.625
104.455902	129412.296875
106.030296	350050.5
107.037598	8355178.0
108.045403	17480410.0
110.061096	1808659.0
120.045303	1756374.0
121.0532	9675033.0
122.061096	28768650.0
123.0327	229382.5
132.045303	134536.40625
135.032501	2057608.0
136.040497	710431.6875
138.056	9374030.0
148.040298	501610.0
149.047897	287068.5
150.056	37373360.0
166.050903	10263650.0
168.066605	10442980.0
184.960297	128847.296875
192.584503	127837.296875
201.288193	199963.09375
202.871994	167107.90625
204.774307	147554.296875
207.222198	139270.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122578
PEPMASS=168.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122578
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122578
SCANS=4150
54.724201	124187.203125
69.5345	117476.398438
79.018799	536246.875
80.050499	557589.5
85.096199	154503.796875
92.050499	1696571.0
94.029701	228486.703125
94.066002	622922.125
106.030098	406587.3125
106.420403	169810.203125
107.037697	8400338.0
108.045601	18178490.0
110.061203	1470480.0
120.045601	1501980.0
121.053398	9947169.0
122.061203	30438040.0
123.0326	329718.8125
135.032806	1853957.0
136.040298	740030.6875
138.056107	9567663.0
148.040207	515601.90625
148.282593	151996.0
150.056107	38217940.0
166.051102	10512270.0
168.066605	10293520.0
168.083694	166152.203125
171.141998	133616.0
192.510895	143105.296875
199.030502	135046.90625
201.286896	201790.0
202.876205	210304.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122580
PEPMASS=168.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122580
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122580
SCANS=4151
51.333698	141210.703125
70.035599	121241.5
79.018799	507319.0
80.050301	518453.09375
92.050301	1454510.0
94.029701	258470.203125
94.065903	422478.0
97.972298	127834.101562
106.0299	270444.3125
107.037598	7056912.0
108.045403	15006000.0
110.061096	1410432.0
118.382896	137197.703125
120.045303	1236100.0
121.053299	9159117.0
122.061096	25800800.0
123.032898	317158.59375
135.023193	149505.203125
135.032593	1737774.0
136.040405	622718.375
138.056	7954332.0
148.040207	483146.3125
150.056	33570860.0
166.050995	8919736.0
166.067993	224144.5
168.066605	7966902.0
201.071594	170109.5
201.290298	287261.59375
202.871399	244533.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122583
PEPMASS=168.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122583
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122583
SCANS=4152
56.542099	124312.296875
56.8792	130939.398438
65.003502	143536.796875
65.039803	121315.296875
66.034599	125758.703125
69.982597	117364.398438
73.848	121768.601562
76.036499	111184.0
79.0187	683281.375
80.050301	501237.8125
88.638397	122087.703125
92.0504	1622711.0
94.0298	206346.09375
94.066101	344392.0
94.091202	111564.398438
94.971199	117879.5
102.706902	119674.601562
106.029602	309145.40625
107.037598	7921029.0
108.045403	16551990.0
110.060997	1396368.0
120.037003	119687.398438
120.045403	1375287.0
121.0532	9436987.0
122.060997	27912580.0
123.032303	351240.8125
135.023697	134997.90625
135.032593	1889504.0
136.040298	520432.09375
138.056	9574385.0
148.040298	499239.90625
150.056	37591500.0
156.694595	136454.296875
166.050903	9746092.0
168.066605	10136190.0
201.070602	198502.59375
201.290604	311891.8125
202.872604	221619.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122585
PEPMASS=168.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122585
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122585
SCANS=4153
54.898499	318694.8125
108.045799	703875.375
112.193703	303191.8125
122.060997	1323253.0
136.040298	2773593.0
138.055893	71096656.0
149.550797	578316.1875
150.055893	248732192.0
150.563995	533690.875
164.034897	781967.6875
201.071701	444270.8125
201.289093	1179019.0
202.872803	1420848.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122587
PEPMASS=168.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122587
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122587
SCANS=4154
59.584599	357205.6875
62.605598	305937.3125
90.289497	378971.0
94.108002	305741.09375
99.0383	344509.1875
113.924698	337473.59375
122.061302	1393374.0
136.040497	2431001.0
136.706696	326528.8125
138.056107	73370032.0
149.550095	518391.8125
150.056107	262207392.0
164.035599	595242.6875
173.485199	824952.125
201.071304	462657.1875
201.2883	834522.625
202.874496	959587.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122589
PEPMASS=168.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122589
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122589
SCANS=4155
53.183399	378696.40625
76.452499	341424.8125
91.294601	488961.8125
108.045898	485351.40625
122.061401	1441994.0
131.128403	379026.09375
136.040497	2421873.0
138.056107	72170384.0
150.056107	264064704.0
164.035202	1167647.0
199.600693	395833.6875
201.070999	789070.3125
201.284698	1139996.0
202.876297	1044385.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122591
PEPMASS=168.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122591
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122591
SCANS=4156
71.297203	299674.1875
108.045403	392474.90625
109.757301	320797.5
111.084099	332409.6875
115.676102	324045.1875
122.061096	1130356.0
136.040497	2662652.0
138.056107	67143288.0
149.550903	431719.09375
150.056107	245789408.0
150.563995	372985.0
164.035004	610714.5
201.071594	769080.0
201.290604	813595.125
202.871307	671087.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122594
PEPMASS=168.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CO)O
INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122594
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122594
SCANS=4157
50.596401	333846.40625
80.883301	338331.6875
85.196999	370585.3125
108.045403	555067.6875
117.575897	340074.0
122.061203	1163256.0
136.040497	2048754.0
138.056107	66162680.0
149.549805	498328.40625
150.056107	236332704.0
150.563507	458814.5
164.035507	587225.125
165.023804	465012.59375
166.051895	325136.5
173.484802	747280.875
201.070908	517491.90625
201.289093	1448946.0
202.873596	1410591.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122596
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Aconitic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122596
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122596
SCANS=4158
51.584	30123.210938
59.874401	42854.371094
60.538898	30231.279297
85.022797	692541.875
85.029198	20207570.0
85.035698	2441305.0
85.038696	703896.3125
111.008904	38925.191406
129.019196	3100053.0
129.031097	214701.90625
129.036102	101215.601562
173.009796	55054.660156
201.242798	29693.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122599
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Aconitic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122599
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122599
SCANS=4159
80.180901	24823.730469
85.022797	635838.375
85.029198	19354740.0
85.035698	2493880.0
85.038803	711067.1875
111.008598	57913.441406
126.914803	27206.449219
129.019196	2859679.0
129.031097	201019.203125
129.036499	113989.703125
146.025299	37972.011719
173.010803	36053.128906
173.498703	63137.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122601
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Aconitic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122601
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122601
SCANS=4160
64.133102	29390.5
69.195297	31880.310547
75.550903	29400.980469
79.314697	33217.640625
85.022903	668854.625
85.029297	19094850.0
85.035698	2398070.0
85.038803	663749.8125
93.660896	36889.671875
101.286697	35748.898438
111.009102	33638.210938
129.019196	2868604.0
129.031204	214006.90625
135.384201	33208.058594
146.707596	31504.439453
173.0103	51292.738281
173.498901	45581.390625
196.183197	26772.220703
202.101593	229.300003
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122603
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Aconitic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122603
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122603
SCANS=4161
59.852402	32207.949219
62.355202	26016.119141
83.949501	33243.828125
85.022797	582710.3125
85.029198	17076380.0
85.035698	2119174.0
85.038803	588914.375
103.580902	31721.810547
111.008698	67478.171875
120.092003	33396.800781
129.019196	2525848.0
129.031006	159852.5
129.036102	100418.0
173.009201	40123.761719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122606
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Aconitic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122606
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122606
SCANS=4162
60.7304	26237.279297
84.925301	25997.140625
85.022797	484410.5
85.029198	14362710.0
85.035698	1741345.0
85.038696	528844.3125
111.009499	32587.539062
116.947502	31100.210938
129.019196	2213032.0
129.031204	149195.0
173.009995	33682.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122608
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Aconitic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122608
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122608
SCANS=4163
51.4953	25475.720703
85.022797	155408.296875
85.029198	4829148.0
85.035698	619490.3125
85.038803	168258.796875
89.225502	32401.929688
111.008598	222938.203125
128.393005	31502.300781
129.019104	30366830.0
129.031006	2218523.0
129.036301	1056739.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122611
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Aconitic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122611
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122611
SCANS=4164
53.285999	26196.539062
54.815399	32303.089844
55.571999	30390.140625
72.628998	28178.300781
77.059601	24931.820312
85.029198	4905149.0
85.035698	600397.375
85.038803	185107.5
111.008598	227605.5
129.019104	31309250.0
129.031006	2263758.0
129.036301	1109610.0
157.836807	30331.230469
164.755707	30583.150391
183.044006	33152.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122613
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Aconitic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122613
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122613
SCANS=4165
55.648499	27470.460938
85.022797	159576.0
85.029198	4623001.0
85.035698	597325.625
85.038803	147512.703125
86.775398	26190.240234
111.008698	234973.59375
129.019104	29920820.0
129.031006	2213201.0
129.036301	1038899.0
139.392197	30281.369141
187.260605	27063.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122615
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Aconitic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122615
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122615
SCANS=4166
50.6278	33763.109375
60.114399	30954.890625
60.742699	28651.589844
62.3526	29685.689453
77.794296	38567.640625
85.022697	149425.203125
85.029297	4778546.0
85.035698	593505.375
85.038803	167261.296875
111.008698	219878.59375
129.019196	32463130.0
129.031006	2307373.0
129.036301	1130283.0
136.368896	39835.550781
142.220596	36791.28125
173.497299	60030.761719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122618
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Aconitic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122618
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122618
SCANS=4167
50.995998	26426.730469
53.908199	30401.519531
62.373699	28171.630859
79.627602	29048.839844
85.029198	3405117.0
85.035698	418137.40625
85.038696	111768.0
111.008598	219328.203125
129.019196	23959440.0
129.031006	1772581.0
129.036301	782594.8125
153.639603	29520.839844
156.384201	33536.109375
203.992294	31757.880859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122620
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Aconitic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122620
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122620
SCANS=4168
50.271301	6612.089844
55.710701	6593.919922
55.894798	5638.790039
67.018898	10327.150391
76.969704	14849.990234
80.382698	6920.759766
80.575104	6968.899902
84.814102	11518.820312
85.029099	17353800.0
85.244904	13691.400391
89.760399	6652.680176
89.772499	5998.169922
111.008499	44862.339844
129.019104	1668911.0
154.947296	104940.5
163.720093	6441.359863
173.009201	25148.359375
201.071594	9222.870117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122623
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Aconitic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122623
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122623
SCANS=4169
75.287598	10902.009766
76.9701	11780.870117
84.813698	25716.210938
85.029099	19427280.0
85.245598	17675.439453
111.0084	36805.570312
129.019104	1867221.0
130.7939	8374.719727
140.026001	8800.179688
148.808197	8177.779785
154.947296	118584.5
167.695297	9750.519531
173.008804	19314.099609
201.289093	12052.540039
202.871399	14051.610352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122625
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Aconitic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122625
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122625
SCANS=4170
67.0187	7046.189941
76.969902	21278.660156
84.813599	24088.150391
85.029099	17343040.0
85.245499	23834.740234
99.2071	9057.099609
111.008698	29494.720703
125.441399	8017.129883
129.019104	1660365.0
154.947296	134212.09375
173.009506	21288.880859
201.2901	12273.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122628
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Aconitic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122628
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122628
SCANS=4171
50.2449	7900.080078
52.128899	8330.730469
59.126499	9090.44043
76.969704	34549.628906
77.509003	8439.469727
83.234802	8521.160156
84.813202	28394.589844
85.029099	14352590.0
85.245697	25645.560547
89.380898	8221.169922
111.008698	21976.349609
129.019104	1389198.0
154.947205	203852.59375
161.120407	8432.650391
172.956696	16707.050781
173.009399	24078.949219
201.288605	13655.959961
202.873703	15257.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122630
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Aconitic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122630
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122630
SCANS=4172
76.969704	57323.898438
80.219002	9545.160156
84.814003	22611.919922
85.029099	8178492.0
85.245102	22132.650391
95.877602	9539.099609
102.991699	7475.5
111.009102	16865.150391
116.253601	9645.509766
129.019104	784104.625
129.727707	9927.019531
145.246796	8841.070312
154.947296	343762.8125
166.1987	7761.240234
169.343994	8612.179688
171.690994	9039.839844
172.957596	27371.650391
173.009094	13751.709961
173.502808	16501.089844
201.292206	28293.820312
202.870697	25454.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122632
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Aconitic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122632
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122632
SCANS=4173
85.029099	6399557.0
111.008598	299302.6875
129.019104	43925680.0
129.428406	15962.299805
173.009003	1493262.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122635
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Aconitic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122635
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122635
SCANS=4174
51.202999	8575.69043
85.029099	5332777.0
111.008499	262185.8125
128.615799	29214.039062
129.019104	38911940.0
129.424301	29934.599609
154.946793	24660.179688
173.008896	331404.1875
174.012299	24974.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122637
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Aconitic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122637
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122637
SCANS=4175
60.090801	9160.110352
60.118999	8058.890137
62.4701	7672.069824
69.869797	7871.97998
70.2034	8732.570312
85.029099	3065419.0
111.008499	214880.796875
111.082001	12833.860352
128.616592	32140.410156
129.019104	26818110.0
129.423401	35676.570312
154.947205	59371.011719
173.4832	17876.720703
201.070801	12556.900391
202.871399	11671.379883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122639
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Aconitic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122639
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122639
SCANS=4176
50.893398	7927.77002
53.058498	8759.589844
85.029099	2285364.0
100.139	9954.209961
105.059898	9715.990234
106.9534	9174.139648
111.008598	171116.0
111.082298	10441.69043
128.617096	24214.529297
129.019104	22234460.0
129.423294	24344.890625
154.947296	69440.9375
154.960602	12137.019531
201.290695	12789.169922
202.871506	13316.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122642
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-Aconitic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122642
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122642
SCANS=4177
79.367996	8298.5
85.029099	1767235.0
99.206703	8774.870117
111.008598	165643.5
128.614807	31383.380859
129.019104	18966430.0
129.425507	30579.859375
154.947403	67606.75
201.288193	16455.429688
202.875107	14592.110352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122643
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MW5143500 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCC(=O)O)O)O
INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122643
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122643
SCANS=4178
55.0191	9824.719727
57.034401	26719.230469
57.037399	10516.580078
59.009998	276947.0
59.013699	7306856.0
59.017502	1427466.0
59.019402	277469.0
65.003304	19519.660156
65.039902	16945.789062
65.610199	7378.640137
67.018898	8021.5
80.026604	36912.410156
81.0345	242851.0
81.040497	28166.060547
91.018799	47033.640625
91.055099	75093.320312
93.034401	871745.1875
93.041901	92051.867188
93.045303	28614.869141
93.0709	67549.257812
93.078003	16023.5
94.507103	9199.709961
95.013702	23243.310547
95.050102	256594.796875
95.0578	27651.75
106.727402	8979.599609
107.050102	175397.5
107.058998	13543.299805
108.021599	343957.8125
108.030701	31419.380859
109.029503	3201796.0
109.038803	263812.5
109.042801	104894.0
109.065804	1118852.0
109.075203	97952.609375
109.079201	36363.191406
117.035202	10698.679688
119.050201	1439430.0
119.060898	106387.898438
119.065399	42100.558594
121.029404	2690053.0
121.040398	188998.5
121.044899	90437.796875
122.0373	597113.3125
122.048401	38134.949219
122.053101	17478.75
133.574905	9780.959961
134.037506	100877.296875
135.045197	1756627.0
135.058105	108310.703125
135.063293	60428.238281
136.053406	39799.351562
137.060806	7934337.0
137.074005	479362.5
137.079193	255844.5
163.040695	13956.839844
173.519104	14438.919922
181.050705	5868582.0
181.070694	246611.59375
181.078903	169600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122646
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MW5143500 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCC(=O)O)O)O
INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122646
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122646
SCANS=4179
57.034401	37970.410156
57.0373	21180.609375
59.009998	331223.0
59.013599	8734253.0
59.017399	1766462.0
59.019299	325983.90625
60.429798	11071.759766
61.393101	12945.509766
65.003304	20085.679688
65.039497	32472.089844
71.014	27361.279297
80.026703	40364.851562
81.034401	279542.3125
81.040199	33561.109375
85.877403	15181.780273
91.018799	63432.230469
91.055099	78889.140625
91.061996	23733.689453
93.034401	1012325.0
93.041801	108742.898438
93.045303	32900.980469
93.0709	89120.71875
95.014099	22527.25
95.050003	297399.5
95.0578	33336.710938
107.050102	221111.796875
107.059097	23763.050781
108.0215	395622.59375
108.030701	34486.339844
109.029404	3887084.0
109.038696	333872.5
109.042702	126788.296875
109.065804	1400807.0
109.075203	126878.101562
109.079201	51537.109375
111.572899	11121.660156
119.050102	1745384.0
119.060799	137397.40625
119.065399	54729.089844
121.029297	3291183.0
121.040398	253409.40625
121.044899	101658.898438
122.037201	725781.875
122.048203	52976.160156
134.037292	117611.101562
135.045197	2033667.0
135.057999	132564.5
135.063293	67535.726562
136.054001	28154.839844
137.060699	9956647.0
137.073898	611845.3125
137.079102	322556.5
181.050598	7391618.0
181.070602	325774.3125
181.078506	216512.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122648
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MW5143500 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCC(=O)O)O)O
INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122648
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122648
SCANS=4180
59.013599	18768540.0
59.017399	3628981.0
64.6381	321359.90625
81.034302	955448.3125
81.0392	371900.1875
93.034302	2914811.0
95.050003	796194.625
107.050499	672046.625
108.0215	750456.125
109.029404	8752890.0
109.0383	638668.375
109.065697	3190814.0
119.050003	4543765.0
121.029297	8380646.0
121.040199	662228.0
122.037102	1828083.0
135.044998	5706602.0
137.060593	26718360.0
137.073898	1679480.0
137.079193	916588.625
173.520203	869438.8125
181.050507	20812810.0
181.070206	809883.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122650
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MW5143500 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCC(=O)O)O)O
INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122650
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122650
SCANS=4181
56.803001	288070.8125
59.013599	15773560.0
59.017399	2977797.0
81.034599	558728.375
81.291603	325366.40625
93.034401	1934411.0
93.041298	550882.625
95.050301	604465.375
107.050903	625332.375
108.021698	984907.125
109.029404	8318233.0
109.038498	615488.375
109.065697	2994681.0
119.050102	3510550.0
121.029297	7005110.0
122.037102	1325934.0
124.427002	394282.0
135.045105	4859643.0
137.060699	20594200.0
137.073898	1289680.0
163.903107	297940.40625
173.497604	1151112.0
181.050598	17283930.0
181.070801	874926.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122653
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MW5143500 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCC(=O)O)O)O
INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122653
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122653
SCANS=4182
50.774601	211409.59375
52.488998	229430.203125
57.175201	200110.703125
58.658798	214905.09375
59.013599	10524500.0
59.017399	2052592.0
59.9464	253905.5
75.229301	233629.296875
81.034698	280326.09375
93.034401	1447593.0
93.041496	457989.0
95.050499	460276.5
107.050797	401051.90625
108.021797	429389.0
109.029404	5291783.0
109.038498	439333.0
109.065697	1869387.0
109.3349	204703.5
114.036697	220970.203125
119.050003	2498331.0
121.029297	4554756.0
121.039902	340913.09375
122.0373	1037379.0
135.045105	2919675.0
137.060699	14640960.0
137.073898	941693.3125
162.624405	217525.09375
173.519699	215953.59375
181.050598	12245720.0
181.070297	553877.8125
189.290497	245151.40625
197.825104	229050.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122655
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MW5143500 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCC(=O)O)O)O
INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122655
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122655
SCANS=4183
59.013699	186214.796875
59.0173	25607.179688
77.179604	12449.599609
81.034401	66421.648438
81.635696	13269.389648
91.055397	15702.980469
93.070702	102980.0
95.050003	117135.796875
95.801003	13767.820312
107.050697	17700.710938
108.021698	15143.290039
109.029404	979294.625
109.038803	75752.351562
109.065804	1656547.0
109.075203	145995.703125
109.0793	59708.691406
119.050102	2661557.0
119.060799	207339.796875
119.065399	86393.109375
121.029404	600875.0
121.040199	41738.339844
121.045303	20557.349609
122.0373	97468.257812
135.045197	481663.40625
135.057495	23636.550781
137.060699	33312300.0
137.073807	2094465.0
137.079102	1177660.0
158.640396	12849.75
181.050598	6020396.0
181.070496	256182.09375
181.078705	181574.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122658
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MW5143500 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCC(=O)O)O)O
INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122658
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122658
SCANS=4184
58.177601	322895.1875
100.026703	360509.3125
109.029404	1895011.0
109.065697	3613702.0
118.987503	308922.0
119.050003	5670853.0
121.029602	849707.125
135.044907	989309.125
137.060699	83511768.0
137.073807	5382738.0
137.079193	2925366.0
140.787292	339955.40625
173.518005	1361687.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122660
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MW5143500 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCC(=O)O)O)O
INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122660
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122660
SCANS=4185
59.287102	188210.296875
64.658897	220319.59375
77.076897	207441.90625
82.198402	203680.59375
96.702202	179191.296875
109.029297	610446.3125
109.065697	1373264.0
119.050003	1962121.0
121.029701	486811.6875
135.046097	331306.40625
137.060699	31189830.0
137.073807	1965763.0
137.079193	1184631.0
160.6064	235222.90625
170.433899	221407.09375
173.518997	369294.09375
202.101807	401.390015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122662
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MW5143500 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCC(=O)O)O)O
INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122662
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122662
SCANS=4186
51.065601	7564.589844
59.013901	10929.19043
67.026398	7573.100098
67.186401	7165.350098
95.050301	13684.080078
100.781502	7823.470215
104.760803	8024.089844
109.029404	101247.296875
109.065697	185146.59375
109.074799	19184.419922
112.985497	248957.5
119.050003	310572.59375
119.060699	22803.220703
121.029198	58925.640625
135.045197	42117.148438
136.983505	86649.84375
137.060699	4577132.0
137.073807	294512.0
137.079102	159875.296875
148.695496	9933.099609
167.290405	7572.259766
175.1978	7658.669922
185.463593	9218.099609
202.112793	10948.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122664
PEPMASS=181.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MW5143500 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCC(=O)O)O)O
INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122664
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122664
SCANS=4187
58.272999	6960.700195
59.013599	115438.398438
61.0853	7805.390137
75.076897	7775.189941
81.034302	32341.460938
86.074402	9655.709961
91.055099	16915.980469
93.070702	51273.628906
95.050102	42389.421875
107.0494	14318.780273
109.029404	627276.625
109.065804	978317.5
119.050102	1608190.0
121.029297	362671.0
121.045303	9060.0
121.048698	10823.679688
122.0373	31648.740234
135.045197	260567.296875
136.619705	53517.320312
137.060699	22869040.0
137.503601	57937.699219
138.028	19440.919922
139.029099	65030.390625
153.043396	18992.669922
181.032593	12406.530273
181.050598	183678.203125
182.053497	32981.210938
201.289398	26225.660156
201.609207	11794.75
202.872406	24243.859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122666
PEPMASS=181.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MW5143500 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCC(=O)O)O)O
INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122666
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122666
SCANS=4188
57.144199	32753.830078
59.013599	181670.296875
65.138298	29710.849609
75.599403	38829.359375
84.318703	37700.710938
93.070702	93863.0625
95.049896	47456.789062
102.488998	36884.980469
109.029503	876992.625
109.065804	1323939.0
119.050102	2553368.0
121.029297	501633.40625
135.045197	358683.1875
136.620499	55939.378906
137.060699	37096100.0
137.503601	63234.109375
139.030304	89807.78125
201.289597	80828.773438
202.870804	79769.257812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122668
PEPMASS=181.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MW5143500 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCC(=O)O)O)O
INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122668
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122668
SCANS=4189
55.941799	53656.289062
59.0135	177569.796875
72.180702	55863.929688
93.070503	86390.898438
95.049896	55683.828125
101.989304	52498.539062
102.669701	58998.488281
109.029297	786502.3125
109.065598	1251169.0
119.049896	2556309.0
121.029297	576155.875
135.0448	334232.09375
137.060593	38528540.0
139.029099	72646.507812
173.502502	107892.5
194.2565	52572.46875
201.071304	113657.398438
201.291595	84202.382812
202.871307	90257.171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122670
PEPMASS=181.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MW5143500 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCC(=O)O)O)O
INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122670
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122670
SCANS=4190
59.013599	131907.5
61.169998	54161.128906
63.8106	55067.769531
67.488701	47189.480469
67.985298	54173.898438
80.536201	50242.601562
89.097	46456.269531
109.029404	512594.40625
109.058701	63153.128906
109.065598	934091.0
119.049896	1489059.0
121.029198	280721.6875
135.044998	221218.09375
136.736496	49934.46875
137.060593	24093220.0
201.070496	71261.773438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122673
PEPMASS=181.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MW5143500 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCC(=O)O)O)O
INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
INCHIAUX=DZAUWHJDUNRCTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122673
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122673
SCANS=4191
50.6119	34265.410156
59.013599	73703.859375
61.240299	27293.810547
61.750401	30151.009766
69.6884	29981.75
93.070396	47953.621094
109.029404	340957.40625
109.058502	45945.070312
109.065697	474707.8125
119.049896	930652.375
121.028999	188790.703125
123.405197	27680.390625
135.045105	131586.796875
137.060593	14465340.0
201.070297	64387.570312
201.290604	60754.160156
202.869995	61283.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122675
PEPMASS=191.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Quinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@](C[C@H]([C@@H]([C@@H]1O)O)O)(O)C(=O)O
INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
INCHIAUX=AAWZDTNXLSGCEK-WYWMIBKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122675
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122675
SCANS=4192
55.0187	95144.148438
55.022099	20301.390625
57.034302	225957.40625
57.037899	41800.628906
58.006001	13265.30957
59.009998	30883.939453
59.013599	939788.125
59.017399	183888.703125
59.019299	29828.25
60.992901	28543.060547
65.039398	31449.230469
67.0187	219304.0
67.0233	34569.511719
69.034401	237039.59375
69.039101	37293.75
71.013603	364365.5
71.018501	54153.039062
71.050003	31648.460938
73.029198	183826.09375
73.034302	27660.539062
81.034401	296298.1875
81.040497	36516.910156
83.013603	37985.46875
83.050003	228892.90625
83.056	24867.839844
84.021896	18491.310547
85.022797	144065.59375
85.029198	4407448.0
85.035698	514983.59375
85.038696	164862.09375
87.008499	836344.375
87.015198	92855.039062
87.018303	31197.570312
93.034401	1711154.0
93.041801	179209.90625
93.045097	55012.898438
96.022202	12008.80957
97.029297	128672.203125
99.008499	32513.939453
99.044899	186014.09375
99.052902	18956.75
101.024101	36430.378906
108.0215	122352.296875
109.029404	464334.1875
109.038803	34641.398438
111.008598	23734.929688
111.044998	308455.09375
111.054398	21356.339844
113.024399	39056.691406
115.040398	12560.580078
125.024597	8905.0
127.039902	693710.3125
127.051697	47281.859375
129.019806	12329.730469
129.055893	14914.330078
131.929199	10158.94043
137.024399	75523.023438
142.597595	7853.759766
143.034897	23072.189453
153.018997	33812.328125
155.034698	43593.679688
171.029999	172505.5
173.045502	222158.59375
173.497192	15384.509766
191.055893	13892790.0
191.077194	584549.625
191.086395	431504.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122677
PEPMASS=191.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Quinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@](C[C@H]([C@@H]([C@@H]1O)O)O)(O)C(=O)O
INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
INCHIAUX=AAWZDTNXLSGCEK-WYWMIBKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122677
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122677
SCANS=4193
50.0173	8550.349609
55.0187	69717.023438
57.034401	132103.09375
57.037899	25496.480469
59.013599	558837.0
59.017399	104579.0
60.993	18882.900391
60.996201	9634.44043
65.039398	30390.859375
67.0187	160773.5
67.0233	22861.839844
69.034401	159690.296875
69.039101	22424.490234
71.013603	233553.796875
71.0186	34806.929688
71.050102	25416.330078
73.029297	147680.796875
73.034302	23599.779297
74.310501	7753.049805
81.034401	198529.703125
81.040199	23083.759766
83.013603	24850.199219
83.0186	8886.19043
83.050003	169277.90625
83.056198	22353.820312
84.021599	13731.179688
85.022903	93529.40625
85.029198	2893120.0
85.035698	343546.5
85.038803	101004.601562
87.008499	544244.625
87.015198	58726.53125
88.953796	8459.05957
93.034401	1174045.0
93.041801	123805.203125
93.045097	35990.089844
97.029297	88295.3125
99.008301	25597.710938
99.044899	122709.703125
101.0242	35248.671875
108.021599	89596.203125
109.029404	309348.8125
109.038803	26908.789062
111.008797	37922.320312
111.044998	200280.59375
111.054398	16000.55957
113.0243	30903.679688
127.040001	465319.59375
127.051598	32389.019531
129.019501	14505.240234
137.024399	49997.78125
143.034805	11707.969727
148.329498	8652.230469
151.930801	8286.169922
153.019104	27431.890625
155.035004	32166.960938
171.029907	113339.398438
173.0457	164844.90625
173.516998	17631.490234
191.056	10766980.0
191.077194	453304.6875
191.086502	332000.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122680
PEPMASS=191.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Quinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@](C[C@H]([C@@H]([C@@H]1O)O)O)(O)C(=O)O
INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
INCHIAUX=AAWZDTNXLSGCEK-WYWMIBKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122680
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122680
SCANS=4194
51.0844	75659.40625
54.4702	79843.132812
57.034801	120554.296875
59.013699	621140.3125
59.0173	134307.0
67.019096	118648.703125
67.810402	80609.851562
69.0345	198978.90625
69.0382	79071.929688
71.013603	234525.40625
72.122002	78587.84375
73.029602	167549.59375
81.034302	231165.5
81.039597	84226.523438
83.050003	232756.203125
85.029198	2990688.0
85.035698	347891.40625
87.008499	631275.3125
93.034401	1246211.0
93.041603	122095.898438
99.0457	120054.5
106.987099	89134.140625
109.029297	272965.90625
111.008003	89673.359375
111.045601	171153.796875
127.039902	538982.8125
173.046494	172385.0
173.518494	296058.3125
191.056	14640870.0
191.086594	452247.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122682
PEPMASS=191.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Quinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@](C[C@H]([C@@H]([C@@H]1O)O)O)(O)C(=O)O
INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
INCHIAUX=AAWZDTNXLSGCEK-WYWMIBKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122682
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122682
SCANS=4195
55.018902	16602.660156
55.0214	8004.359863
57.034302	35207.820312
59.013599	172799.40625
59.017399	33922.511719
67.018799	38270.628906
69.034302	49366.429688
71.013603	60556.359375
73.029198	35765.128906
81.034302	47217.019531
83.050003	50854.640625
85.029198	817247.625
85.035698	97083.046875
85.038696	30794.320312
87.008499	135771.203125
93.034401	323747.90625
93.041801	29607.060547
97.029503	20084.730469
99.044701	27839.820312
101.0242	26988.960938
108.021698	24753.960938
109.029297	76206.179688
109.501999	8117.680176
111.009201	9583.55957
111.045097	55588.011719
113.281998	9369.980469
113.967598	8208.290039
118.552498	7895.169922
127.039902	117281.0
137.025497	9702.679688
155.034897	12270.389648
171.029999	28992.470703
173.045502	39887.390625
189.931503	9389.889648
191.056	3030681.0
191.077393	124344.398438
191.086304	91316.023438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122685
PEPMASS=191.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Quinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@](C[C@H]([C@@H]([C@@H]1O)O)O)(O)C(=O)O
INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
INCHIAUX=AAWZDTNXLSGCEK-WYWMIBKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122685
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122685
SCANS=4196
50.3559	7806.02002
52.056801	7545.759766
59.013599	53011.828125
59.0173	16768.740234
60.993099	16061.519531
71.013603	52731.609375
71.018303	12891.570312
81.034401	24595.699219
83.050102	21882.259766
85.022697	31743.189453
85.029198	924648.125
85.035698	136778.0
85.038902	29165.630859
87.008499	147733.40625
87.015198	19702.589844
88.191597	8298.330078
93.034401	488897.5
93.041801	60810.75
99.009102	15350.759766
99.044899	37748.398438
109.029297	220839.59375
109.038399	19221.880859
111.008499	28329.419922
111.044998	267220.1875
111.054497	27736.910156
113.024803	9774.019531
115.040703	14739.320312
118.746101	8161.359863
119.490799	7414.299805
127.039902	676209.8125
127.051598	56029.75
132.315399	8441.919922
137.0242	23513.710938
143.034607	23317.919922
153.018997	48924.71875
155.034897	74565.15625
171.0298	214603.09375
173.008896	20527.5
173.045395	516234.40625
173.063599	29521.369141
191.055801	54530.121094
202.101807	458.540009
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122687
PEPMASS=191.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Quinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@](C[C@H]([C@@H]([C@@H]1O)O)O)(O)C(=O)O
INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
INCHIAUX=AAWZDTNXLSGCEK-WYWMIBKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122687
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122687
SCANS=4197
58.137299	8300.820312
59.014099	13577.429688
61.171902	7751.560059
63.357101	8160.819824
71.014099	13985.280273
81.034698	9033.099609
83.0504	10497.780273
85.011597	9378.75
85.029297	249344.5
85.035797	33899.75
86.6194	8281.30957
87.008499	52832.039062
93.034401	146972.90625
93.041603	15201.730469
97.649498	8129.930176
100.585602	8515.240234
102.948799	7494.149902
109.029503	63546.96875
111.009102	11616.379883
111.045097	69335.15625
125.131897	8155.859863
127.021103	12559.480469
127.039902	205874.296875
127.051102	17971.240234
137.024994	7879.140137
153.020493	12462.160156
155.035706	16713.150391
171.029999	49538.160156
173.045593	112550.101562
191.056503	12518.150391
202.101395	268.839996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122689
PEPMASS=191.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Quinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@](C[C@H]([C@@H]([C@@H]1O)O)O)(O)C(=O)O
INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
INCHIAUX=AAWZDTNXLSGCEK-WYWMIBKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122689
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122689
SCANS=4198
59.013901	7335.890137
59.157001	3363.5
71.013702	9967.669922
71.017799	4307.470215
83.0504	5419.839844
85.029198	155514.203125
85.035698	21174.419922
87.008499	23751.070312
93.034401	81734.09375
93.041702	11282.25
99.045502	6096.140137
102.948601	16817.550781
109.029503	35280.441406
111.009003	8308.509766
111.044899	43389.050781
127.039902	121725.703125
127.0513	9079.549805
129.018402	3796.320068
137.025299	4838.080078
139.681595	4718.72998
146.938507	39874.390625
153.019897	6293.189941
154.462204	3793.350098
155.035507	9263.700195
171.029602	31832.130859
173.010498	3674.449951
173.045395	69191.023438
191.057205	8605.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122691
PEPMASS=191.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Quinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@](C[C@H]([C@@H]([C@@H]1O)O)O)(O)C(=O)O
INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
INCHIAUX=AAWZDTNXLSGCEK-WYWMIBKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122691
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122691
SCANS=4199
55.0187	31526.980469
57.034401	72473.1875
59.013599	294315.1875
65.039597	16794.189453
67.0187	60258.199219
69.034401	71781.296875
71.013603	117600.703125
73.029198	64408.109375
77.920403	6557.580078
81.034302	92199.390625
83.013802	11418.629883
83.050003	74313.703125
85.029297	1279993.0
87.003502	12931.459961
87.008499	227666.59375
89.130402	7592.669922
93.034401	490071.6875
97.029099	45093.660156
99.044998	44215.75
108.021698	41190.980469
109.029503	100065.601562
111.0093	8381.69043
111.044998	106628.796875
113.024902	13745.910156
127.030296	11525.110352
127.0401	185056.59375
134.035995	7635.370117
137.024796	16442.740234
155.035706	14263.55957
161.650208	8139.609863
166.776703	8160.200195
171.029694	42985.851562
173.045593	65066.898438
191.056	4359165.0
201.072098	11450.790039
201.289505	14640.049805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122694
PEPMASS=191.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Quinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@](C[C@H]([C@@H]([C@@H]1O)O)O)(O)C(=O)O
INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
INCHIAUX=AAWZDTNXLSGCEK-WYWMIBKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122694
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122694
SCANS=4200
55.0187	31208.339844
57.034401	49790.53125
58.005699	6772.910156
59.013599	258234.59375
65.039597	8278.900391
67.0187	50017.769531
69.034401	65798.992188
71.013702	96137.429688
73.029198	47248.570312
81.034302	71147.40625
83.013802	14498.209961
83.050102	62146.511719
85.029297	1170708.0
87.008499	204564.90625
93.034401	441025.3125
97.029404	26816.400391
99.044899	48263.230469
101.024597	9278.110352
108.021301	25879.369141
109.029404	100580.796875
111.045197	78956.25
113.024597	13593.219727
127.030502	11086.169922
127.0401	176270.59375
137.024307	10776.650391
171.0298	50163.488281
173.045105	58013.980469
177.069595	8510.379883
191.056107	4183938.0
201.071594	12348.160156
201.286194	9605.900391
202.876297	9233.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122696
PEPMASS=191.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Quinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@](C[C@H]([C@@H]([C@@H]1O)O)O)(O)C(=O)O
INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
INCHIAUX=AAWZDTNXLSGCEK-WYWMIBKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122696
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122696
SCANS=4201
50.313202	6790.580078
55.0187	31346.439453
57.034401	54107.550781
59.013599	282259.3125
60.3367	7882.089844
65.039398	12031.320312
67.018799	54218.699219
68.871201	6339.490234
69.034401	51464.429688
71.013702	90815.578125
71.050102	15336.139648
73.029297	50501.460938
81.034401	76519.0625
83.014	7625.310059
83.050102	57147.921875
85.029297	1134633.0
87.008499	192281.203125
93.034401	390744.3125
97.029297	37776.71875
99.0448	49082.300781
100.001602	9180.540039
101.024101	11066.919922
108.0215	44239.128906
109.029503	101348.601562
111.045097	71349.640625
127.0401	160753.59375
137.024307	21101.240234
155.034302	12876.929688
171.029907	46888.519531
173.045395	64332.589844
191.056107	3781225.0
201.289795	10201.700195
202.873093	9218.480469
203.388306	6889.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122699
PEPMASS=191.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Quinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@](C[C@H]([C@@H]([C@@H]1O)O)O)(O)C(=O)O
INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
INCHIAUX=AAWZDTNXLSGCEK-WYWMIBKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122699
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122699
SCANS=4202
55.018902	28688.300781
55.520599	8246.69043
57.034801	57506.839844
59.013901	250775.0
61.568501	7993.919922
67.019096	51656.160156
69.034698	55403.421875
71.013901	80740.882812
73.029602	49636.570312
81.034599	76891.960938
83.050301	51744.648438
84.022102	7558.609863
85.029602	1052830.0
87.008904	179884.5
93.034599	381982.5
97.029404	31123.439453
99.045197	39847.359375
108.022102	27314.869141
109.029701	80149.34375
111.045303	69414.367188
113.024902	9146.30957
127.040398	152981.90625
137.024506	20372.589844
138.670593	7779.040039
145.668594	7935.069824
165.378296	8100.109863
171.030197	40182.070312
173.045303	46658.488281
191.056107	3361995.0
201.289001	24749.519531
202.872406	27060.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122701
PEPMASS=191.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Quinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@](C[C@H]([C@@H]([C@@H]1O)O)O)(O)C(=O)O
INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
INCHIAUX=AAWZDTNXLSGCEK-WYWMIBKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122701
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122701
SCANS=4203
55.0187	17755.970703
57.034401	34940.300781
59.013599	215720.296875
59.119499	6324.180176
67.018799	45127.191406
69.034401	47557.351562
71.013603	71911.632812
73.029297	36999.640625
81.034401	66656.859375
83.014	10418.580078
83.050102	51190.851562
85.029297	928468.8125
87.008499	181272.0
87.7416	6213.319824
90.683502	6499.549805
93.034401	367773.40625
97.029198	29751.140625
99.0448	35285.21875
108.021698	25935.259766
109.029503	75577.632812
111.045097	57375.429688
113.0242	9820.370117
115.106796	6648.330078
127.0401	128148.601562
137.024506	8141.790039
153.019806	7230.029785
155.035202	8565.290039
171.029907	33861.859375
173.045395	51613.808594
174.1026	6623.649902
188.161194	6914.649902
191.056107	3097599.0
201.290405	14256.719727
202.873596	11338.969727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122703
PEPMASS=191.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Quinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@](C[C@H]([C@@H]([C@@H]1O)O)O)(O)C(=O)O
INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
INCHIAUX=AAWZDTNXLSGCEK-WYWMIBKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122703
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122703
SCANS=4204
59.013802	118768.796875
60.993	20478.589844
67.018799	12458.240234
69.034302	9090.389648
71.013802	117411.5
73.029503	14246.44043
81.034302	24763.050781
83.050201	29930.849609
85.029404	1544217.0
87.008598	264506.5
93.0345	800093.6875
97.029297	12040.759766
99.008797	19200.359375
99.044998	59625.269531
101.0242	10686.759766
109.029602	298537.3125
111.008904	30638.589844
111.045197	470901.1875
113.0243	17750.400391
115.039902	27315.960938
127.040199	1136011.0
137.024307	26937.900391
143.034805	24723.070312
145.049301	7848.959961
153.019196	56530.140625
155.035095	110388.0
171.029907	297097.5
173.045502	738437.8125
191.055893	24648.859375
201.071396	13873.360352
201.288605	24459.490234
202.874603	27709.029297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122705
PEPMASS=191.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Quinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@](C[C@H]([C@@H]([C@@H]1O)O)O)(O)C(=O)O
INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
INCHIAUX=AAWZDTNXLSGCEK-WYWMIBKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122705
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122705
SCANS=4205
59.013599	175536.0
60.992901	32183.119141
67.018799	19058.830078
69.0345	16737.240234
71.013603	152395.203125
73.029297	26971.779297
81.034302	50078.699219
83.013397	15222.240234
83.050003	56844.339844
83.121002	10411.959961
85.029198	2503686.0
85.245903	8706.0
87.008499	434790.6875
93.034302	1268541.0
96.0214	8530.429688
97.028999	15139.94043
99.0084	27470.230469
99.0448	82946.84375
109.029404	456840.1875
111.008598	117948.796875
111.044998	692452.8125
113.0242	33536.679688
115.039703	39846.300781
127.040001	1752928.0
129.019501	20217.560547
129.055695	17016.390625
130.735992	8418.929688
132.652496	7978.109863
136.699203	9670.639648
137.024399	53140.050781
143.034698	51271.980469
145.0513	8669.410156
153.019196	88622.523438
155.022095	15478.379883
155.034897	185500.90625
171.0298	465961.8125
173.009293	87129.773438
173.045395	1158405.0
191.055496	46695.289062
200.403595	9611.790039
201.071594	10410.339844
201.288895	32799.878906
202.872803	32548.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122708
PEPMASS=191.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Quinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@](C[C@H]([C@@H]([C@@H]1O)O)O)(O)C(=O)O
INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
INCHIAUX=AAWZDTNXLSGCEK-WYWMIBKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122708
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122708
SCANS=4206
51.0033	23447.009766
59.011101	19431.470703
59.013599	229624.796875
60.992802	28912.640625
67.018799	33715.171875
71.013603	211591.203125
81.034203	58786.101562
83.050102	68175.453125
85.029297	3051560.0
87.008598	503304.8125
93.034302	1483913.0
99.008102	26727.109375
99.044899	97785.671875
109.029404	518332.09375
111.008797	148182.09375
111.045097	871793.625
113.024399	37946.800781
115.039803	55642.601562
127.040001	1978899.0
129.019104	27016.580078
137.024399	59293.929688
143.034195	50164.570312
153.019608	116870.203125
155.035294	190727.90625
171.029907	552119.0
173.009201	125074.398438
173.045395	1380993.0
191.056107	60599.300781
201.071396	29801.349609
201.287094	55555.0
202.873993	53645.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122710
PEPMASS=191.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Quinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@](C[C@H]([C@@H]([C@@H]1O)O)O)(O)C(=O)O
INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
INCHIAUX=AAWZDTNXLSGCEK-WYWMIBKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122710
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122710
SCANS=4207
52.728298	24709.400391
59.013699	133934.09375
60.993	30742.539062
71.013702	138789.703125
73.029503	33330.230469
78.203796	24057.539062
81.034401	27879.529297
83.050201	46991.199219
85.029404	2220330.0
87.008598	363649.59375
93.034401	1053531.0
99.044899	86914.632812
109.029503	499438.90625
111.008698	137586.296875
111.045197	643529.3125
113.024597	43175.441406
115.039299	33557.640625
127.0401	1533403.0
129.019897	27612.5
137.024597	40331.710938
153.019394	85352.15625
155.035294	165779.90625
171.029907	357097.1875
173.009094	144713.90625
173.045502	1095396.0
201.290604	59295.28125
202.871002	51297.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122712
PEPMASS=191.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Quinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@](C[C@H]([C@@H]([C@@H]1O)O)O)(O)C(=O)O
INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
INCHIAUX=AAWZDTNXLSGCEK-WYWMIBKRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122712
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122712
SCANS=4208
50.796398	8036.560059
55.6175	8289.80957
59.013802	101663.5
59.8405	7569.290039
60.880798	8059.359863
60.993	20536.859375
66.020798	7388.470215
67.019096	11993.55957
68.756104	7207.240234
71.013802	107476.796875
81.034599	33314.640625
83.014099	8378.599609
83.050301	30484.730469
85.029503	1381171.0
87.008698	247709.59375
93.0345	702225.625
93.044296	13390.259766
97.029297	7853.819824
99.0084	18709.019531
99.044998	48227.828125
106.465599	7823.240234
109.029602	257671.59375
111.008698	81362.203125
111.045197	434116.8125
115.039902	28876.550781
116.551498	8588.719727
127.040199	1030338.0
129.019501	13074.80957
137.024902	27194.359375
143.035095	34201.261719
153.019302	51305.429688
155.035294	103358.5
171.029907	303570.90625
173.009094	71619.460938
173.045502	675517.125
191.056	22604.320312
201.072006	11737.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122715
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucopyranuronic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
INCHIAUX=AEMOLEFTQBMNLQ-AQKNRBDQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122715
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122715
SCANS=4209
51.182201	43606.691406
54.604599	51133.730469
55.0187	400955.59375
55.021999	74503.039062
57.034401	866159.8125
57.037899	171073.90625
59.009998	269845.6875
59.013599	7524592.0
59.017399	1412685.0
59.019299	319469.5
63.114101	46985.980469
67.018799	133939.5
69.034698	80746.75
69.145401	42547.488281
71.013603	4070733.0
71.0186	599697.3125
71.020798	150105.296875
71.156197	61353.25
72.992798	5045177.0
72.998001	738285.375
73.000397	172059.0
73.029198	1727761.0
73.034401	261954.90625
75.008499	230272.90625
83.013702	314767.6875
84.021896	122051.898438
85.029198	3544459.0
85.035698	442335.40625
87.008904	96981.789062
89.0242	634420.625
95.013603	805055.375
99.0093	83403.796875
101.0242	1223929.0
101.032402	125063.898438
103.003502	872339.125
113.0243	5005318.0
113.034103	397612.3125
113.0383	165225.0
115.003998	116848.5
131.034805	738655.3125
133.014099	476011.3125
157.014008	224172.203125
163.024902	159168.90625
173.520096	146868.296875
175.024506	146167.09375
193.035202	1167075.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122717
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucopyranuronic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
INCHIAUX=AEMOLEFTQBMNLQ-AQKNRBDQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122717
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122717
SCANS=4210
50.2052	100274.398438
55.0187	600212.625
57.034401	1130146.0
57.037899	237698.40625
59.013599	8968212.0
59.017399	1745820.0
59.019299	342398.0
59.390099	93121.546875
67.018997	191889.40625
68.920502	91431.59375
69.034599	142373.90625
70.839897	86031.179688
71.013603	5145859.0
71.0186	755390.375
71.021004	207589.09375
72.992897	6390810.0
72.9981	955768.125
73.029198	2240779.0
73.034302	384420.8125
75.008598	310540.6875
83.013603	430675.59375
83.928497	85923.8125
84.021797	108013.601562
85.029297	4633180.0
85.035797	572711.125
87.008598	142469.796875
89.0242	951429.625
95.013496	998332.3125
99.009102	207912.5
101.0242	1568906.0
103.003502	1010307.0
113.0243	6542630.0
113.034103	535398.625
131.034897	1098778.0
133.014099	527547.625
136.436096	101206.101562
157.014206	170490.90625
163.024597	241114.90625
173.496399	305330.1875
175.025497	185045.203125
176.137497	88536.796875
193.0354	1318383.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122719
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucopyranuronic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
INCHIAUX=AEMOLEFTQBMNLQ-AQKNRBDQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122719
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122719
SCANS=4211
51.0238	123534.0
51.8801	106398.0
55.0187	473597.59375
55.209	104146.601562
57.034302	907359.375
59.010101	345895.0
59.013599	9601642.0
59.017399	1823602.0
59.019299	394592.5
61.662201	122726.101562
64.176498	107727.898438
64.544296	102036.296875
67.019096	167616.0
71.013603	5186455.0
71.0186	761993.625
72.992798	7302839.0
72.998001	1007915.0
73.029198	1829905.0
73.034401	227981.40625
75.008499	336143.59375
80.777	114913.796875
81.0308	104076.398438
83.013603	415679.09375
84.021698	265149.1875
85.029198	4864697.0
85.035698	645339.375
87.008904	144668.296875
89.0242	930080.1875
95.013603	1164265.0
99.009003	169507.203125
101.0242	1495241.0
103.003403	1166644.0
112.605797	104217.398438
113.0243	6880975.0
113.034103	566495.6875
115.003899	129668.296875
131.034897	1020682.0
133.014099	608704.8125
157.014099	333795.6875
163.024902	216856.796875
175.024704	123120.796875
185.383896	113100.703125
193.035202	1555024.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122722
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucopyranuronic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
INCHIAUX=AEMOLEFTQBMNLQ-AQKNRBDQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122722
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122722
SCANS=4212
55.0187	396361.1875
57.034302	762316.625
59.013599	7494154.0
59.017399	1536708.0
59.019299	315132.5
67.018799	158879.703125
71.013603	3720233.0
71.0186	634504.6875
72.992897	5251312.0
72.9981	835445.125
73.029198	1750122.0
73.034401	326827.90625
75.008904	240294.09375
75.944801	94208.34375
83.013702	366623.90625
84.021599	111644.0
85.029297	3988599.0
85.035797	532307.625
89.0242	572292.3125
95.013496	961724.125
99.0093	174424.5
101.0242	1281506.0
103.003502	985712.125
113.0243	4785580.0
113.033897	424153.8125
113.039001	170918.796875
115.0037	101309.796875
131.034805	836678.3125
133.014008	475754.40625
150.648605	101471.398438
157.014694	236640.09375
163.024994	139441.09375
175.025299	191165.0
193.035294	1096449.0
202.102005	334.350006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122724
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucopyranuronic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
INCHIAUX=AEMOLEFTQBMNLQ-AQKNRBDQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122724
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122724
SCANS=4213
55.0187	259447.90625
57.034401	602665.8125
59.013599	5968462.0
59.017399	1111633.0
59.019299	233830.703125
67.018997	80967.039062
71.013603	3164938.0
71.0186	508636.8125
72.992897	4187099.0
72.9981	591817.5
73.029297	1420390.0
73.034401	178829.0
75.008698	140907.796875
83.014	185161.796875
84.022003	96492.03125
84.236	67942.390625
85.029297	2944469.0
85.035698	336983.09375
87.009003	90522.578125
89.024101	589655.0
95.013603	817221.6875
98.807999	66298.273438
99.009102	163826.0
101.0242	985210.375
103.003502	752429.3125
103.011703	158591.5
113.0243	4518999.0
113.034103	369345.09375
115.004204	124594.5
126.0578	69743.65625
131.034805	671149.3125
131.113007	75557.359375
133.014206	444928.59375
157.015106	137062.796875
163.026093	138861.296875
175.025299	123265.101562
193.035202	859416.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122727
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucopyranuronic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
INCHIAUX=AEMOLEFTQBMNLQ-AQKNRBDQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122727
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122727
SCANS=4214
51.028702	97556.976562
57.034698	97643.171875
59.013599	3762399.0
59.017399	778247.3125
68.955399	105857.898438
69.034599	114163.203125
71.013603	2803793.0
71.0187	438468.09375
72.992897	1653592.0
72.997803	213320.09375
73.029297	1403872.0
73.034401	217244.203125
80.238998	82234.953125
83.014099	129202.296875
85.029297	1993544.0
85.035599	190575.703125
87.8573	94748.921875
89.0242	1171689.0
95.013496	399511.6875
99.008797	230363.09375
101.0242	2655090.0
101.032501	297695.6875
103.003601	449937.8125
103.040398	213386.703125
113.0243	9001826.0
113.034103	741579.125
113.038399	317820.5
131.034897	6074334.0
131.047195	430194.40625
133.014099	320216.1875
157.014297	606339.5
163.024796	1404865.0
163.605392	131509.203125
175.024796	3094953.0
175.043106	170116.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122729
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucopyranuronic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
INCHIAUX=AEMOLEFTQBMNLQ-AQKNRBDQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122729
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122729
SCANS=4215
58.619801	110719.5
59.013599	2828634.0
59.017399	572608.6875
61.470001	115245.296875
70.227699	108966.0
71.013603	2470346.0
71.0186	375409.6875
72.992798	1428695.0
72.997803	236259.90625
73.029297	1209091.0
73.034401	244486.90625
83.014099	137882.796875
85.029297	1602884.0
85.035599	189345.59375
87.240601	114482.0
89.024101	961337.5
95.014198	210203.796875
99.008904	201574.703125
101.0242	2564435.0
103.003601	470140.40625
113.0243	8486961.0
113.034103	751570.3125
131.034805	5782146.0
131.047104	374686.0
133.014297	332254.1875
154.391602	124923.101562
157.014099	831073.875
163.024796	1841869.0
175.024704	3687404.0
175.042999	223187.5
202.102097	526.950012
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122731
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucopyranuronic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
INCHIAUX=AEMOLEFTQBMNLQ-AQKNRBDQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122731
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122731
SCANS=4216
50.053799	56143.730469
52.0686	55722.050781
59.013599	240353.59375
59.017101	125876.796875
70.983498	63437.511719
71.013603	200612.296875
72.993401	102045.601562
73.029297	172479.703125
78.870903	64232.308594
85.029198	190586.90625
89.024498	111759.101562
101.024498	136005.203125
113.0242	785338.8125
131.034897	514172.3125
133.014694	70324.859375
147.031097	62023.308594
157.014801	113746.0
163.025101	138406.90625
173.495804	176049.203125
175.024994	315222.40625
197.2108	65873.296875
202.101898	627.710022
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122733
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucopyranuronic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
INCHIAUX=AEMOLEFTQBMNLQ-AQKNRBDQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122733
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122733
SCANS=4217
55.0186	163211.203125
57.034302	207276.796875
59.0135	2213021.0
59.018799	62215.429688
67.0186	33159.949219
68.997498	10825.530273
69.034203	21152.330078
71.013496	1073521.0
72.992798	1389767.0
73.029099	484198.1875
75.0084	64411.210938
83.013397	87542.5
84.0214	38111.289062
85.029099	1105991.0
87.008598	19416.810547
89.024002	356713.1875
90.044197	10781.790039
95.007698	14712.509766
95.013397	188279.203125
99.0084	28392.599609
101.016998	15716.349609
101.024002	336694.0
103.003304	372361.59375
103.040398	13665.349609
113.0242	1324772.0
114.933601	40956.789062
115.003601	32750.580078
131.034698	198778.09375
133.014008	107163.0
151.366196	10411.150391
157.014404	79186.296875
163.025208	25494.839844
174.900803	51644.910156
175.024704	24772.589844
175.908493	62693.660156
192.911407	125102.398438
193.035294	185551.296875
201.291595	28166.679688
202.870193	25851.060547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122735
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucopyranuronic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
INCHIAUX=AEMOLEFTQBMNLQ-AQKNRBDQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122735
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122735
SCANS=4218
51.0238	29359.289062
53.003101	14717.780273
55.0186	176914.5
56.4776	11220.160156
57.034302	254139.5
59.0135	2597020.0
59.138302	12796.709961
67.0186	23178.019531
69.034302	30859.400391
69.2089	15175.599609
71.013496	1196153.0
72.992798	1608199.0
73.029099	538217.6875
75.008499	72238.34375
75.012703	12588.139648
76.969803	14765.410156
83.013397	82928.421875
84.021301	39618.429688
85.029099	1143555.0
87.008499	16124.200195
88.988701	14612.650391
89.024101	438061.6875
95.007698	18198.779297
95.013397	251113.5
99.008301	39598.800781
101.024101	412646.40625
103.003403	378720.3125
107.871002	12642.469727
113.0242	1422331.0
114.933701	36931.890625
115.003197	36030.089844
131.034805	219566.59375
133.014008	121243.398438
157.014099	67362.960938
163.025208	38665.621094
174.900696	54883.019531
175.024399	30805.800781
175.908493	91726.617188
192.911407	108785.203125
193.035202	173469.90625
201.292007	33177.941406
202.872192	31604.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122737
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucopyranuronic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
INCHIAUX=AEMOLEFTQBMNLQ-AQKNRBDQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122737
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122737
SCANS=4219
51.023701	25724.880859
55.0186	207880.40625
56.997898	15477.419922
57.034199	264855.09375
59.0135	2935957.0
59.016998	91468.171875
67.018799	33442.199219
69.034302	31326.289062
71.013496	1348377.0
72.992798	1835331.0
73.029099	572051.8125
75.0084	79782.117188
76.969704	16941.060547
83.013397	87639.203125
84.021202	68155.242188
85.029099	1366574.0
85.0383	33759.371094
87.008698	23603.089844
89.024002	480029.1875
95.013397	290783.09375
99.008202	50904.460938
101.024002	497685.6875
103.003304	517182.5
103.040398	21644.640625
113.0242	1662383.0
114.933601	37444.609375
115.003197	40381.140625
131.034805	279198.6875
133.014008	146609.40625
157.014008	91540.273438
163.025208	32573.669922
174.900696	71734.71875
175.024399	28826.279297
175.908295	71177.273438
192.911301	139280.296875
193.035202	229348.59375
194.189606	12925.469727
201.070297	19534.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122739
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucopyranuronic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
INCHIAUX=AEMOLEFTQBMNLQ-AQKNRBDQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122739
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122739
SCANS=4220
51.0238	15780.469727
55.018501	162138.40625
57.034199	217583.796875
59.0135	2334464.0
67.018799	28818.730469
68.998001	14533.240234
69.034302	22858.480469
71.013496	1018253.0
72.992798	1450299.0
73.029099	515588.40625
75.0084	62156.800781
83.013496	71899.703125
84.021202	53784.789062
85.029099	1065232.0
89.024002	330861.09375
95.013298	189063.703125
99.0084	37775.699219
101.024002	358193.8125
102.996597	24818.839844
103.003304	364714.6875
103.039299	16813.769531
113.0242	1365488.0
114.933701	29960.429688
115.003502	44073.078125
131.034805	193118.09375
133.014206	131940.5
144.1707	19181.300781
157.014404	69551.851562
163.023895	23073.320312
174.900803	56764.039062
175.0242	30628.150391
175.908493	105977.898438
192.911194	152294.5
193.0354	143740.796875
201.070297	21840.779297
201.287598	20016.029297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122742
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucopyranuronic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
INCHIAUX=AEMOLEFTQBMNLQ-AQKNRBDQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122742
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122742
SCANS=4221
51.023602	14101.780273
55.018799	112211.101562
57.034401	150082.796875
59.013699	1726345.0
67.018898	28449.880859
69.034203	16388.689453
71.013702	755353.125
72.992897	1097242.0
73.029297	384075.59375
75.008598	46974.699219
79.383301	12382.280273
82.065102	14687.599609
83.013702	49684.621094
84.0214	39412.480469
85.029297	795001.3125
87.008598	27716.669922
89.0243	276746.1875
95.013603	162009.296875
97.176498	13312.480469
99.008102	19488.349609
101.0242	305169.90625
103.003601	282579.40625
113.0243	994846.3125
114.933701	34602.019531
115.003502	21030.919922
115.376297	13629.150391
131.035004	181042.09375
133.014008	88456.703125
135.227905	12850.009766
157.014206	62716.539062
163.024704	25698.259766
174.900803	74512.367188
175.024506	25598.060547
175.908707	84018.421875
192.911301	144144.796875
193.035294	130919.796875
201.289993	26928.769531
202.872101	23387.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122744
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucopyranuronic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
INCHIAUX=AEMOLEFTQBMNLQ-AQKNRBDQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122744
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122744
SCANS=4222
59.013599	1962460.0
69.034302	50312.339844
71.013603	1982215.0
72.134399	33515.328125
72.992897	1481460.0
73.029297	998083.3125
77.611702	29832.060547
85.029198	949145.875
89.0242	3209383.0
92.371002	28963.710938
95.013802	138639.203125
95.020401	27495.630859
99.008698	62500.921875
101.0242	2377577.0
103.003502	1916635.0
103.039803	357840.8125
113.0243	6621854.0
113.356796	37950.5
119.034798	246504.40625
129.018997	151975.203125
131.034897	8134827.0
133.014206	438335.1875
149.045502	420159.6875
149.076202	37672.050781
157.014297	1157539.0
163.024902	1552018.0
175.024704	3296554.0
201.071793	44913.339844
201.289093	94313.796875
202.873505	97909.367188
207.918106	38704.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122746
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucopyranuronic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
INCHIAUX=AEMOLEFTQBMNLQ-AQKNRBDQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122746
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122746
SCANS=4223
59.013599	2534988.0
68.4701	60746.609375
69.034599	69440.921875
71.013603	2513467.0
72.992897	1901642.0
73.029297	1247983.0
73.369301	46872.878906
83.014	90731.132812
85.029297	1262727.0
85.548401	49304.550781
89.0242	4214188.0
89.903297	46513.390625
95.013496	156928.703125
99.008598	80867.960938
101.0242	3068539.0
103.003502	2403634.0
103.039803	402527.5
113.0243	8479565.0
119.034897	319598.6875
126.9767	51616.980469
129.019394	132711.703125
130.621597	68723.007812
131.034897	11101990.0
133.014206	486351.8125
149.045502	540670.125
157.014206	1446062.0
163.024796	1933844.0
175.024704	4248992.0
197.483398	60808.960938
201.072495	80002.898438
201.2892	208634.40625
202.873306	193473.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122749
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucopyranuronic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
INCHIAUX=AEMOLEFTQBMNLQ-AQKNRBDQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122749
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122749
SCANS=4224
53.442001	61965.101562
59.013802	1836780.0
64.004799	59470.769531
71.013802	1931568.0
72.992996	1548916.0
73.029503	916292.5
85.029404	853878.0
89.024399	3259892.0
90.141296	65824.40625
95.013802	187297.90625
101.0243	1983650.0
103.0037	1863655.0
103.0401	329982.90625
105.927597	56069.429688
113.024399	6248135.0
115.004204	72295.703125
119.034698	197438.203125
129.019302	100683.398438
131.035095	8240420.0
133.014206	325108.6875
149.045807	399643.8125
157.014496	1241583.0
163.024994	1347121.0
165.396393	62969.839844
171.903702	67477.273438
175.024796	3236825.0
201.070908	78006.84375
207.051498	74913.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122751
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucopyranuronic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
INCHIAUX=AEMOLEFTQBMNLQ-AQKNRBDQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122751
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122751
SCANS=4225
59.010601	58707.160156
59.013599	1017073.0
71.0093	49274.980469
71.013603	1003211.0
72.992798	779772.8125
73.029198	408771.3125
85.029198	387892.40625
89.0242	1743307.0
95.013603	72774.0
101.024101	1175937.0
103.003502	927682.3125
103.039803	141302.40625
113.0242	3176323.0
119.0345	118746.101562
129.018707	76605.023438
131.034897	4154475.0
133.014099	150910.796875
149.045395	274930.8125
157.014206	595327.8125
163.024796	813005.875
173.483093	79296.320312
174.901703	65277.949219
175.007996	106831.296875
175.024704	1623403.0
201.071106	101322.703125
201.290604	65848.84375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122753
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucopyranuronic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
INCHIAUX=AEMOLEFTQBMNLQ-AQKNRBDQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122753
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122753
SCANS=4226
58.387402	23949.029297
59.0135	546808.625
71.013496	520307.40625
72.992798	409419.40625
73.029099	198035.296875
76.206902	27292.490234
85.029099	280656.8125
85.1595	25452.720703
89.018501	36939.210938
89.024101	701061.8125
95.013298	33612.078125
101.024101	544933.3125
103.003502	457491.8125
103.039703	48891.398438
113.0242	1606125.0
116.420403	29013.439453
119.034599	54241.410156
131.034805	2117152.0
133.014099	82678.859375
149.045502	140780.09375
157.014206	332951.59375
163.024796	393567.6875
173.4879	34961.761719
175.024704	832703.375
201.070206	45923.140625
201.288498	81406.796875
202.873703	76121.351562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122756
PEPMASS=226.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxycytidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122756
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122756
SCANS=4227
58.861801	3713.629883
62.882702	3233.780029
65.047401	3632.649902
65.682098	3100.679932
66.034698	139116.59375
66.0392	22085.960938
90.084801	3868.669922
93.045601	484081.3125
93.053001	49184.839844
93.056198	18444.869141
94.029999	5850.620117
99.259102	4366.240234
101.513901	3766.620117
123.670898	3837.679932
135.056305	57449.511719
136.051697	10082.650391
226.083405	28849.630859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122758
PEPMASS=226.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxycytidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122758
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122758
SCANS=4228
50.003502	8064.450195
50.006001	3332.959961
50.088299	3158.469971
64.753197	3124.310059
66.034698	158153.203125
66.0392	24013.300781
78.798798	3941.939941
80.076897	4445.240234
88.264999	3305.659912
90.035004	3938.320068
93.045601	566245.5
93.053001	56534.960938
93.056198	21894.539062
94.029999	4291.529785
100.023399	3438.899902
135.056305	62324.488281
136.051697	11291.639648
146.208496	4248.899902
146.237305	4607.290039
174.756195	4307.779785
226.083694	32520.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122761
PEPMASS=226.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxycytidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122761
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122761
SCANS=4229
50.003502	10839.75
50.005798	4022.929932
63.429699	4105.490234
66.034698	163391.0
66.0392	26427.609375
90.682701	3347.199951
93.045601	627142.625
93.053001	64446.371094
93.056297	25970.669922
94.030197	6251.370117
110.036201	7849.009766
135.056305	70442.710938
136.051498	11594.259766
146.216202	5340.899902
146.235794	5659.740234
173.418503	3969.75
182.589493	3999.550049
215.606003	3732.409912
219.300598	3408.469971
226.083405	33093.28125
226.457199	3640.97998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122763
PEPMASS=226.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxycytidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122763
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122763
SCANS=4230
50.003399	6714.709961
65.014297	5645.899902
66.034698	152649.09375
66.0392	25075.480469
67.030197	3899.340088
73.082199	3814.330078
87.689003	4323.959961
90.631401	3555.100098
93.045601	545146.3125
93.053001	58456.300781
93.056297	20888.519531
93.704102	3534.26001
94.030098	5487.560059
100.2202	3931.110107
135.056198	60882.101562
136.051193	10935.830078
183.077805	5983.040039
203.800797	3949.459961
226.083496	33410.871094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122765
PEPMASS=226.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxycytidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122765
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122765
SCANS=4231
50.0037	6492.47998
51.666199	3160.540039
57.429401	3384.48999
61.914902	3565.149902
66.034698	119424.601562
66.0392	20629.779297
76.440399	3820.129883
87.2714	3447.949951
93.045601	448756.09375
93.053001	46598.300781
93.056297	16640.279297
94.0298	4776.649902
94.763496	3716.090088
107.712799	3763.850098
110.0364	3589.100098
135.056305	55881.171875
136.052094	8368.30957
173.496399	6625.450195
211.688797	3528.679932
221.089798	3569.389893
226.083405	26961.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122767
PEPMASS=226.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxycytidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122767
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122767
SCANS=4232
57.791	3721.070068
66.034698	13721.620117
74.051399	3327.100098
78.453003	3682.52002
93.045601	375603.0
93.052902	42083.578125
93.056396	15925.860352
110.035896	17969.699219
135.056305	44260.628906
136.052505	5507.379883
167.931305	3194.909912
173.516907	9453.400391
183.077393	58678.320312
202.102203	478.380005
226.046997	4236.310059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122769
PEPMASS=226.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxycytidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122769
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122769
SCANS=4233
66.034798	15886.700195
93.045601	491612.1875
93.052902	53808.398438
93.056396	20497.160156
110.035797	27649.839844
135.056305	51418.421875
135.902695	4450.240234
136.051498	11366.610352
146.3647	3511.649902
160.093903	3328.969971
183.077499	79374.929688
202.101898	515.26001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122771
PEPMASS=226.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxycytidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122771
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122771
SCANS=4234
50.0033	64371.578125
52.018902	11248.429688
54.743099	9009.259766
59.013401	11737.790039
63.0639	8307.830078
65.014297	27087.869141
66.034599	1135279.0
66.308601	9887.669922
67.029999	12100.209961
68.626801	7743.509766
89.168098	8018.490234
90.034897	18447.820312
92.7985	11376.299805
92.995399	34920.070312
93.045403	4288536.0
93.293602	11330.490234
94.029404	35985.070312
94.048897	12189.5
107.413696	9508.290039
110.035797	20583.140625
117.045403	21921.890625
120.354698	8324.80957
127.195999	8659.099609
135.056198	423211.5
136.051407	70916.96875
142.992706	26761.789062
162.998703	13850.419922
173.485107	12799.549805
183.077499	41703.078125
201.070908	13676.389648
201.288498	33332.050781
202.873901	32988.308594
226.083405	141281.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122773
PEPMASS=226.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxycytidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122773
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122773
SCANS=4235
50.0033	63290.160156
52.018902	11249.330078
59.013599	15844.719727
65.014297	23662.570312
66.034599	1148752.0
67.029999	14650.299805
81.898804	7320.040039
83.917297	7386.580078
87.9674	7725.089844
88.906998	7792.370117
90.034599	19128.699219
92.995499	27903.839844
93.045403	4236944.0
94.029404	32764.509766
94.048897	12244.459961
110.035599	34065.980469
110.203598	8260.019531
112.227798	7930.040039
117.045601	15753.240234
126.248802	8867.019531
135.056198	412803.09375
136.051498	66686.179688
139.959106	8701.519531
142.992004	24452.779297
183.077194	30431.130859
201.285995	12138.570312
202.876297	10064.129883
226.083298	148620.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122775
PEPMASS=226.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxycytidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122775
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122775
SCANS=4236
50.003201	50250.011719
55.902	7264.529785
59.0135	11497.990234
65.014397	14072.5
65.116302	8458.769531
66.034599	936694.625
67.029999	11813.030273
70.811699	8689.589844
90.034599	14691.040039
92.995697	23417.050781
93.045403	3488473.0
94.029404	26392.900391
110.035599	30074.179688
117.045601	10623.929688
135.056198	331023.90625
136.051498	48582.960938
140.359802	8575.030273
142.992004	16453.830078
147.6436	8330.959961
183.077194	30518.519531
201.070496	11774.5
226.083298	116366.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122778
PEPMASS=226.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxycytidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122778
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122778
SCANS=4237
50.0033	42206.191406
52.019001	11523.650391
57.924999	8183.0
59.013699	11752.799805
65.014198	22565.990234
66.034599	845313.3125
67.019402	8954.179688
67.0299	10655.849609
78.149101	8138.25
90.034599	10973.910156
92.995499	16980.390625
93.045403	3257210.0
94.029503	26160.199219
110.035698	19347.609375
117.0457	14137.330078
123.468498	7318.069824
129.618195	8564.990234
135.044693	17393.960938
135.056198	306011.09375
136.0513	52427.480469
142.755997	8808.509766
173.501297	12421.219727
183.077393	27890.099609
201.071396	13303.629883
201.291107	18889.570312
202.871506	20810.720703
209.4935	10524.969727
216.412201	8055.72998
226.083405	123172.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122780
PEPMASS=226.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxycytidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122780
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122780
SCANS=4238
50.0033	42446.289062
51.383999	8223.259766
55.8619	8185.549805
56.800701	7596.529785
59.013699	10515.030273
65.014397	19987.660156
66.034599	896512.875
80.967697	7705.240234
90.034798	8497.330078
92.995598	18753.640625
93.045403	3407969.0
94.029297	35430.878906
94.048698	14333.820312
107.061096	9498.759766
110.035698	24497.480469
117.045097	12960.75
122.790802	7878.560059
135.056198	333823.8125
136.051102	48822.960938
142.993607	11023.459961
173.484406	10233.889648
183.076996	30288.169922
201.070206	14101.349609
201.290604	18657.009766
202.871994	21185.019531
226.083405	122462.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122782
PEPMASS=226.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxycytidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122782
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122782
SCANS=4239
66.034698	75665.171875
67.973701	7796.859863
72.9543	8294.639648
92.798401	10256.740234
93.045502	5881296.0
93.294098	9742.280273
94.048897	18025.259766
110.035896	245887.796875
135.056396	628824.6875
136.051605	105220.601562
140.195999	8610.080078
183.077301	1537914.0
184.080597	9153.110352
201.070908	10792.509766
201.288101	27112.169922
202.874603	31607.400391
228.255295	8266.530273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122784
PEPMASS=226.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxycytidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122784
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122784
SCANS=4240
66.034897	95002.890625
93.0457	7293329.0
93.293999	10767.950195
94.049004	23029.169922
108.821701	7923.439941
110.036102	308730.3125
110.0718	7749.160156
135.056503	759093.8125
136.051697	123853.101562
183.077499	1905409.0
201.071396	18427.150391
201.288498	20774.289062
202.873199	17869.240234
220.660706	9187.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122787
PEPMASS=226.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxycytidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122787
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122787
SCANS=4241
65.755898	8452.660156
66.034698	79589.773438
78.7052	7453.899902
92.799599	11771.570312
93.045502	6636929.0
94.048897	14858.230469
108.584099	8082.819824
110.035896	289738.90625
113.087898	7669.080078
115.425598	9302.339844
135.056305	687001.1875
136.051605	108112.296875
183.077301	1664106.0
184.080994	10601.370117
201.072006	13743.269531
201.291595	14295.879883
202.871201	15610.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122790
PEPMASS=226.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxycytidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122790
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122790
SCANS=4242
58.211899	9338.769531
60.1726	7556.060059
61.210602	7551.25
61.843201	8142.620117
61.847	7450.319824
66.034698	68145.890625
88.016602	8403.549805
90.0783	8341.110352
93.045502	5298330.0
94.049004	12336.480469
110.035896	230295.5
135.056305	502188.1875
136.051697	99007.203125
183.077301	1381208.0
201.070496	27474.289062
201.291107	31704.070312
202.870697	34128.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122792
PEPMASS=226.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxycytidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122792
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122792
SCANS=4243
57.577499	7651.77002
59.5452	9150.0
60.7491	7670.990234
63.917599	7564.72998
66.034698	42380.488281
77.403603	9403.839844
93.045502	2907446.0
110.035797	147948.203125
112.051003	9242.80957
135.056396	289340.5
136.051697	49101.351562
162.999207	10610.30957
183.077301	801276.375
201.071594	14074.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122794
PEPMASS=387.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=beta-Maltose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1
INCHIAUX=GUBGYTABKSRVRQ-QUYVBRFLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122794
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122794
SCANS=4244
53.210899	7641.529785
55.018799	9023.259766
56.3148	7391.0
59.013599	261168.796875
59.017399	54565.960938
59.704601	7853.970215
62.137001	7632.529785
69.034698	14053.080078
69.185501	6968.419922
71.013603	172808.59375
71.0186	25671.529297
73.029198	182354.59375
73.034302	25848.800781
81.034798	13532.980469
83.013603	39913.660156
85.029404	27121.869141
87.009003	15761.540039
89.0242	129480.398438
89.031097	16537.289062
95.014099	11782.769531
97.029297	125542.0
99.009499	9708.429688
101.0242	268434.8125
101.032501	24621.640625
113.0242	85115.15625
115.039902	27312.279297
119.034698	57686.070312
125.024597	15601.150391
126.4403	7851.629883
131.035202	19147.470703
143.035004	67392.507812
161.045502	336568.3125
161.061707	16786.070312
179.056	109227.203125
191.056595	35297.46875
192.059494	31404.240234
193.060501	69038.21875
194.063797	25572.029297
195.065094	23694.429688
221.066895	137182.40625
237.540497	8052.939941
258.55069	7762.259766
263.078491	17605.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122795
PEPMASS=103.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Malonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(=O)O
INCHI=InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
INCHIAUX=OFOBLEOULBTSOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122795
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122795
SCANS=4245
57.0345	23155.259766
57.037498	12412.650391
59.010101	524535.375
59.013599	14406570.0
59.0173	3411402.0
59.019299	636529.0
70.467697	12141.530273
71.848099	9272.05957
103.003403	1232639.0
103.011902	139769.5
103.0159	40705.878906
103.040398	24331.769531
103.046898	10540.719727
103.274101	9442.429688
120.155502	10642.679688
146.024597	13751.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122798
PEPMASS=103.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Malonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(=O)O
INCHI=InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
INCHIAUX=OFOBLEOULBTSOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122798
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122798
SCANS=4246
54.2374	15533.030273
57.0345	23275.769531
59.010101	634049.625
59.013599	17192780.0
59.0173	4210106.0
59.019299	763074.625
60.992599	14200.950195
77.0886	13151.709961
95.272598	12326.830078
103.003403	1457333.0
103.011902	168600.203125
103.015999	59961.921875
103.040298	25732.279297
116.691902	11525.099609
166.315704	11801.129883
168.299194	12831.299805
173.498993	25872.509766
189.244705	13967.360352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122800
PEPMASS=103.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Malonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(=O)O
INCHI=InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
INCHIAUX=OFOBLEOULBTSOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122800
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122800
SCANS=4247
59.010101	767019.5
59.013599	19223590.0
59.0173	4666121.0
59.019299	739323.875
84.333	14409.259766
103.003403	1618163.0
103.012001	194624.796875
103.015999	46994.839844
103.0401	22073.349609
146.024704	14814.700195
179.971603	12737.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122802
PEPMASS=103.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Malonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(=O)O
INCHI=InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
INCHIAUX=OFOBLEOULBTSOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122802
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122802
SCANS=4248
57.034698	16740.800781
59.010101	616611.8125
59.013599	17291400.0
59.017399	4128690.0
59.019299	715751.5
84.156898	14275.160156
103.003403	1497308.0
103.012001	170288.703125
103.015999	50065.519531
103.039902	19651.519531
146.025497	11101.950195
163.600006	11298.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122804
PEPMASS=103.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Malonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(=O)O
INCHI=InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
INCHIAUX=OFOBLEOULBTSOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122804
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122804
SCANS=4249
53.172001	13724.009766
56.5979	11936.019531
57.033699	28810.910156
57.036598	14277.410156
59.0093	550092.8125
59.012798	13826860.0
59.016499	3390996.0
59.018501	539747.6875
103.001999	1188340.0
103.010597	137171.296875
103.014297	36381.640625
103.038597	20916.960938
146.0242	14259.200195
202.075699	3376.939941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122806
PEPMASS=103.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Malonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(=O)O
INCHI=InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
INCHIAUX=OFOBLEOULBTSOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122806
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122806
SCANS=4250
57.0345	8623.169922
59.010101	108499.703125
59.013599	2716111.0
59.017399	639739.125
59.019402	108912.5
65.855499	5170.0
94.667999	4778.879883
142.807205	5257.299805
168.973495	5273.580078
173.520706	10711.660156
202.101196	399.660004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122807
PEPMASS=103.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Malonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(=O)O
INCHI=InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
INCHIAUX=OFOBLEOULBTSOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122807
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122807
SCANS=4251
50.566898	4824.200195
57.034599	7728.950195
58.8605	5115.180176
59.010101	92512.257812
59.013599	2394106.0
59.0173	576524.875
59.019402	97110.828125
67.326103	5005.709961
72.253403	5010.339844
81.227501	4302.22998
97.6931	4288.069824
104.169098	5339.120117
139.016602	4786.319824
155.468704	5186.839844
202.101501	514.700012
207.128799	4497.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122808
PEPMASS=103.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Malonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(=O)O
INCHI=InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
INCHIAUX=OFOBLEOULBTSOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122808
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122808
SCANS=4252
57.034698	7036.430176
58.840302	3517.459961
59.010101	76563.859375
59.013599	1950023.0
59.017399	452622.59375
59.019299	77253.453125
64.735802	3605.02002
65.931801	3536.870117
133.476807	3184.379883
173.498001	7432.390137
173.871506	3656.560059
190.403595	3611.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122810
PEPMASS=103.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Malonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(=O)O
INCHI=InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
INCHIAUX=OFOBLEOULBTSOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122810
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122810
SCANS=4253
56.589199	3198.51001
57.0345	6366.910156
59.010101	81097.210938
59.013599	2101110.0
59.017399	501542.59375
59.019402	83886.640625
61.143799	3469.780029
66.942802	4395.330078
94.280502	3547.23999
123.032501	4575.259766
137.386703	3951.120117
146.024994	3756.800049
202.9263	3819.179932
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122811
PEPMASS=103.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Malonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(=O)O
INCHI=InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
INCHIAUX=OFOBLEOULBTSOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122811
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122811
SCANS=4254
52.417801	3190.659912
57.034599	4750.379883
59.010101	82095.796875
59.013599	2188089.0
59.0173	539131.125
59.019402	92045.101562
60.558498	3849.320068
140.384903	3744.689941
143.910995	3698.070068
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122813
PEPMASS=103.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Malonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(=O)O
INCHI=InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
INCHIAUX=OFOBLEOULBTSOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122813
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122813
SCANS=4255
56.573799	11703.700195
58.888302	13965.94043
59.013401	22987480.0
59.018902	688733.6875
59.139198	16762.880859
79.722099	12556.969727
103.003304	1329555.0
177.466507	11164.5
201.069794	15463.839844
201.283707	12428.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122814
PEPMASS=103.003
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Malonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(=O)O
INCHI=InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
INCHIAUX=OFOBLEOULBTSOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122814
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122814
SCANS=4256
58.225201	15795.860352
58.888599	70364.0625
59.0135	30522970.0
59.018799	918843.375
59.138599	64531.160156
59.552601	16085.400391
69.894402	17222.570312
103.003403	1889933.0
108.801697	15763.169922
141.220306	16481.980469
172.231003	16765.820312
201.288696	31922.140625
202.874298	28377.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122815
PEPMASS=103.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Malonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(=O)O
INCHI=InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
INCHIAUX=OFOBLEOULBTSOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122815
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122815
SCANS=4257
58.888901	42496.710938
59.013599	22744430.0
59.138802	36921.128906
83.629097	20550.470703
97.9543	21290.0
101.424797	22802.619141
103.003601	1249351.0
201.289093	39231.949219
202.873505	27351.859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122818
PEPMASS=103.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Malonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(=O)O
INCHI=InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
INCHIAUX=OFOBLEOULBTSOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122818
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122818
SCANS=4258
59.0135	12916380.0
59.0172	395617.09375
59.018799	351276.09375
63.458698	15120.519531
89.738297	16597.609375
103.003403	707255.625
191.952393	21953.039062
201.070999	28067.039062
201.2901	28366.070312
202.872299	28503.279297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122820
PEPMASS=103.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Malonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(=O)O
INCHI=InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
INCHIAUX=OFOBLEOULBTSOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122820
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122820
SCANS=4259
58.889198	19997.439453
59.0135	11123340.0
59.138401	17428.429688
90.403603	5655.77002
103.003403	605688.125
114.069	5744.959961
201.290894	8469.480469
202.869598	9305.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122823
PEPMASS=103.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Malonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(=O)O
INCHI=InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
INCHIAUX=OFOBLEOULBTSOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122823
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122823
SCANS=4260
56.2038	7813.600098
58.889198	8489.889648
59.013599	6973246.0
64.411598	7741.060059
172.351898	8704.089844
201.070999	9443.969727
201.292206	10426.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122824
PEPMASS=103.003
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Malonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(=O)O
INCHI=InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
INCHIAUX=OFOBLEOULBTSOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122824
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122824
SCANS=4261
59.0135	11142450.0
71.661797	15355.169922
87.184196	16405.900391
119.177803	19183.769531
183.862595	15366.299805
201.072296	32727.960938
201.285599	22686.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122826
PEPMASS=109.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Sulfanyl-1,2-benzenediol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)S)O)O
INCHI=InChI=1S/C6H6O2S/c7-4-2-1-3-5(9)6(4)8/h1-3,7-9H
INCHIAUX=CXMBJBCPGQIVET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122826
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122826
SCANS=4262
53.0397	13054.480469
55.018902	10860.44043
57.818199	8837.5
62.0121	8370.259766
63.0238	87806.75
63.027802	16620.640625
65.002998	523408.90625
65.007401	105252.398438
65.009598	18522.0
65.039398	85163.429688
65.043602	14778.120117
72.508202	9350.049805
80.026497	97504.28125
81.034302	392968.0
81.040398	56773.320312
88.4188	8231.44043
91.0186	1031579.0
91.025803	140911.296875
91.029198	33466.109375
95.2631	8361.669922
99.045601	14539.349609
108.0215	4724139.0
108.030701	490265.6875
108.034897	160491.0
109.029198	17672390.0
109.038498	1817079.0
109.0429	611863.8125
127.557503	8217.19043
164.742599	8252.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122829
PEPMASS=109.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Sulfanyl-1,2-benzenediol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)S)O)O
INCHI=InChI=1S/C6H6O2S/c7-4-2-1-3-5(9)6(4)8/h1-3,7-9H
INCHIAUX=CXMBJBCPGQIVET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122829
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122829
SCANS=4263
51.024101	14305.150391
51.0266	8006.439941
51.4939	8259.879883
53.695801	8241.570312
53.872299	7803.910156
55.019001	13571.799805
63.023701	80890.882812
63.027802	19281.630859
65.002998	636370.375
65.007301	134143.59375
65.039299	88290.601562
65.043602	15368.94043
80.026497	109901.898438
81.034203	453700.3125
81.040298	73304.429688
91.0186	1125977.0
91.025803	152438.40625
91.029198	43063.699219
97.029297	13025.360352
99.045799	15329.349609
108.0214	4902557.0
108.030701	532616.3125
108.034897	160999.0
109.029198	18341720.0
109.038498	1959052.0
109.0429	637877.3125
124.115196	8724.099609
134.473495	8314.379883
143.722794	10734.69043
173.518997	19422.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122831
PEPMASS=109.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Sulfanyl-1,2-benzenediol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)S)O)O
INCHI=InChI=1S/C6H6O2S/c7-4-2-1-3-5(9)6(4)8/h1-3,7-9H
INCHIAUX=CXMBJBCPGQIVET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122831
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122831
SCANS=4264
53.0397	15076.389648
55.0191	12441.139648
55.021801	8611.259766
56.381401	8211.379883
61.6064	7045.109863
63.023701	74169.507812
63.027802	13379.120117
65.002998	527552.3125
65.007401	110142.398438
65.009598	18326.580078
65.039398	86160.84375
65.043701	17232.910156
79.019402	9178.589844
80.026497	90037.726562
81.034302	414110.8125
81.040398	61553.089844
91.0187	1024854.0
91.025803	139252.40625
91.029198	41898.671875
99.0457	17561.369141
101.559502	7212.209961
107.257004	8093.879883
108.0215	4771299.0
108.030701	508148.1875
108.034897	167812.5
109.029198	18663490.0
109.038597	1934725.0
109.0429	697883.6875
123.2938	9144.320312
136.154602	8964.200195
146.828598	8254.280273
171.995407	9521.400391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122833
PEPMASS=109.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Sulfanyl-1,2-benzenediol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)S)O)O
INCHI=InChI=1S/C6H6O2S/c7-4-2-1-3-5(9)6(4)8/h1-3,7-9H
INCHIAUX=CXMBJBCPGQIVET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122833
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122833
SCANS=4265
60.916599	52082.929688
63.024101	109688.796875
63.027401	55302.25
65.002998	711826.6875
65.007202	114056.101562
65.039803	102370.796875
80.026802	134927.90625
81.034302	511895.6875
87.681	56660.800781
91.0186	1519606.0
91.025703	203313.703125
108.0215	7428211.0
108.030701	753451.375
108.034798	248793.203125
109.029297	26967680.0
109.038597	2732105.0
109.0429	939763.1875
133.398697	55064.699219
142.522507	66461.84375
202.101593	297.869995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122835
PEPMASS=109.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Sulfanyl-1,2-benzenediol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)S)O)O
INCHI=InChI=1S/C6H6O2S/c7-4-2-1-3-5(9)6(4)8/h1-3,7-9H
INCHIAUX=CXMBJBCPGQIVET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122835
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122835
SCANS=4266
62.434799	7767.200195
63.023701	42149.660156
65.002998	288622.90625
65.007401	61022.339844
65.039299	42906.261719
66.675499	8917.089844
80.026497	56603.289062
81.034302	237122.203125
81.040298	36040.300781
88.315399	8314.25
91.0186	602641.875
91.025803	75912.53125
91.028999	24761.349609
108.0215	2744225.0
108.030701	289264.5
108.034897	93394.546875
109.029198	10113850.0
109.038597	1052695.0
109.0429	351971.09375
173.518906	11819.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122838
PEPMASS=109.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Sulfanyl-1,2-benzenediol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)S)O)O
INCHI=InChI=1S/C6H6O2S/c7-4-2-1-3-5(9)6(4)8/h1-3,7-9H
INCHIAUX=CXMBJBCPGQIVET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122838
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122838
SCANS=4267
55.018299	239640.703125
63.023602	1053557.0
65.002998	7035591.0
65.039299	1015970.0
71.889702	257903.59375
80.026398	1590891.0
81.034203	7458809.0
81.918198	203724.09375
91.012398	476760.1875
91.0186	14661450.0
108.0214	74419552.0
108.716202	306056.90625
109.029198	225668400.0
109.343498	278649.6875
173.483597	407613.40625
201.069595	323442.59375
201.2901	316994.0
202.872803	403720.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122840
PEPMASS=109.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Sulfanyl-1,2-benzenediol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)S)O)O
INCHI=InChI=1S/C6H6O2S/c7-4-2-1-3-5(9)6(4)8/h1-3,7-9H
INCHIAUX=CXMBJBCPGQIVET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122840
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122840
SCANS=4268
54.094601	190440.90625
63.0238	820433.0
65.003098	5943444.0
65.039497	1021847.0
80.026604	1221724.0
81.034401	6979803.0
91.018799	11917180.0
92.795502	215379.5
97.383003	178283.703125
99.045502	214746.09375
108.021599	58418152.0
108.717201	244167.203125
109.029404	211614400.0
109.342903	297943.5
134.367905	218412.296875
201.070496	279407.09375
201.290298	237384.703125
202.870499	294289.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122842
PEPMASS=109.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Sulfanyl-1,2-benzenediol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)S)O)O
INCHI=InChI=1S/C6H6O2S/c7-4-2-1-3-5(9)6(4)8/h1-3,7-9H
INCHIAUX=CXMBJBCPGQIVET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122842
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122842
SCANS=4269
51.656502	161507.59375
55.0187	157128.90625
58.185699	175754.59375
59.268902	204897.0
59.529301	189739.203125
63.023701	898533.375
65.002998	6547149.0
65.039299	1277564.0
66.7416	174593.296875
80.026398	1273985.0
81.034203	6531513.0
91.0186	13228560.0
99.0448	273269.1875
108.0215	62261180.0
108.7164	306050.90625
109.029198	202170592.0
109.344597	210330.203125
193.075897	182180.703125
201.071594	270262.5
201.288696	306434.40625
202.871704	356247.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122845
PEPMASS=109.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Sulfanyl-1,2-benzenediol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)S)O)O
INCHI=InChI=1S/C6H6O2S/c7-4-2-1-3-5(9)6(4)8/h1-3,7-9H
INCHIAUX=CXMBJBCPGQIVET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122845
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122845
SCANS=4270
55.0186	184828.90625
55.498798	187604.59375
63.023602	884539.625
65.002899	5635022.0
65.039299	838154.375
80.026299	1209693.0
81.034203	6672734.0
91.0186	11805540.0
94.706703	151841.90625
94.714897	188211.5
108.0214	58549440.0
109.029198	197813200.0
109.343803	402741.5
121.843498	172969.796875
128.915802	173466.40625
130.753204	181241.90625
140.439499	184059.796875
179.783203	212595.796875
200.507401	190992.59375
201.070297	240886.296875
201.289597	274756.8125
202.872696	389479.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122847
PEPMASS=109.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Sulfanyl-1,2-benzenediol - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1)S)O)O
INCHI=InChI=1S/C6H6O2S/c7-4-2-1-3-5(9)6(4)8/h1-3,7-9H
INCHIAUX=CXMBJBCPGQIVET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122847
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122847
SCANS=4271
55.018902	201209.09375
63.023602	610277.8125
65.002899	5350286.0
65.039398	920264.875
66.971703	165803.59375
68.236504	161503.0
80.026398	1214999.0
81.034203	6019256.0
91.0186	10545860.0
108.0215	54023940.0
108.715599	354994.1875
109.029198	181749408.0
109.344597	313693.40625
124.442902	173383.703125
165.457993	173470.5
201.069794	185535.203125
201.287399	315060.90625
202.873596	285575.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122849
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122849
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122849
SCANS=4272
55.0187	188860.09375
55.022099	46911.320312
60.4207	22115.609375
66.557198	25613.050781
73.0243	456784.09375
73.029198	13000020.0
73.034401	2308952.0
73.037003	487071.5
99.008499	1391700.0
99.016602	160215.703125
99.900703	22785.339844
99.925598	706707.125
99.933899	87304.601562
116.928398	438077.59375
117.019203	4401409.0
117.029503	409930.09375
117.034302	162614.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122852
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122852
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122852
SCANS=4273
55.0187	217956.203125
66.109901	27009.320312
73.0243	546577.125
73.029297	15290310.0
73.034401	2825173.0
73.037102	563031.1875
83.370201	29278.980469
99.008499	1559210.0
99.016602	203111.5
99.925598	711499.8125
99.933502	82228.039062
116.928398	575708.875
117.019203	5121023.0
117.029602	490738.1875
117.034302	177393.203125
132.023895	26510.470703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122854
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122854
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122854
SCANS=4274
55.0187	205874.5
55.021999	72724.429688
55.056	27495.269531
61.254902	26372.140625
73.0242	550390.125
73.029198	15956500.0
73.034401	2842369.0
73.037003	590419.375
87.056503	30503.080078
92.738197	29156.320312
99.008499	1727936.0
99.016602	210078.5
99.925499	822179.875
99.933502	89642.0625
116.928398	582322.625
116.938499	68811.523438
117.019096	5228610.0
117.029503	499666.5
117.034203	172250.5
125.605598	36304.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122857
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122857
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122857
SCANS=4275
55.0187	221097.0
55.022099	58715.859375
73.0243	594161.0
73.029198	16732340.0
73.034401	2962960.0
73.037003	626829.875
99.008499	1745960.0
99.016602	201922.0
99.020599	51280.820312
99.925598	784252.8125
99.933502	88367.671875
113.835197	26235.919922
116.928398	580693.3125
117.019203	5376937.0
117.029503	505811.1875
117.034302	183841.703125
143.049194	28653.960938
200.286499	29657.359375
201.966095	44458.550781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122859
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122859
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122859
SCANS=4276
55.0186	184747.703125
67.005501	25058.539062
73.0242	498518.1875
73.029198	14608070.0
73.034302	2661666.0
73.037003	558098.0
84.483398	29142.779297
99.0084	1651663.0
99.016502	202974.703125
99.925499	693939.3125
99.933296	73761.742188
99.937698	32810.148438
116.928299	608267.875
116.938499	57625.449219
117.019096	4853546.0
117.029404	465341.8125
117.034203	171533.5
119.024597	24917.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122861
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122861
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122861
SCANS=4277
51.304199	22526.810547
55.0191	47325.261719
73.0243	281482.1875
73.029297	7915892.0
73.034401	1396609.0
73.037102	302796.8125
89.301102	23861.330078
91.653603	32390.009766
99.008499	2588487.0
99.016602	300744.90625
99.020302	92718.757812
123.3423	23446.160156
140.931595	23455.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122863
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122863
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122863
SCANS=4278
50.372299	29254.800781
55.019001	47506.160156
73.0242	318917.6875
73.029198	8833418.0
73.034401	1562628.0
73.037003	323862.1875
99.000504	97702.929688
99.008499	2842878.0
99.016602	345175.3125
99.020699	84490.203125
104.795898	27582.810547
112.934196	26804.560547
139.048599	30135.119141
167.497803	30373.109375
202.101593	434.829987
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122865
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122865
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122865
SCANS=4279
55.018902	51939.988281
55.508301	31678.050781
64.510902	27341.160156
69.223602	27665.019531
73.0242	305645.5
73.029198	8772164.0
73.034401	1512484.0
73.037003	322591.5
92.166496	27639.890625
92.276497	31918.779297
99.008499	2784760.0
99.016602	318825.5
99.020302	104358.398438
99.533798	27260.800781
116.9216	31886.640625
126.330704	32294.189453
132.037903	25377.189453
152.793304	29490.769531
173.518707	89881.359375
202.101593	410.579987
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122867
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122867
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122867
SCANS=4280
52.597	28583.539062
53.3466	31387.589844
55.018902	42112.839844
57.429798	27576.400391
73.0243	309472.09375
73.029198	8727453.0
73.034401	1514176.0
73.037003	315019.1875
78.105598	29196.759766
94.619698	33052.761719
99.008499	2703568.0
99.016701	316108.8125
100.302696	35205.070312
111.405098	33150.160156
173.496796	78184.203125
202.101303	389.829987
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122869
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122869
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122869
SCANS=4281
55.019001	27711.550781
55.229301	27572.339844
64.753601	22434.050781
68.084702	24348.910156
73.0243	218987.40625
73.029198	6169384.0
73.034401	1078598.0
73.037003	234683.90625
99.008499	2194132.0
99.016701	252047.5
99.020302	82381.921875
106.999702	26833.460938
120.721703	29787.539062
129.885696	25949.849609
141.629395	25443.539062
147.576202	26913.359375
171.306793	24255.320312
173.498505	55797.320312
200.206207	27485.429688
202.101395	577.099976
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122872
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122872
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122872
SCANS=4282
55.0187	2287193.0
71.090897	77447.453125
72.857803	215574.90625
73.029297	125118704.0
73.2015	222942.59375
91.594704	68245.867188
99.008499	11474830.0
99.925499	701416.1875
116.928299	401183.59375
117.019203	27291120.0
201.289703	127295.296875
202.871902	154550.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122874
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122874
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122874
SCANS=4283
55.0186	2771353.0
72.858002	267694.3125
73.029099	155306096.0
73.036499	4360366.0
73.201202	185309.203125
79.678101	129347.101562
97.803802	139533.90625
99.008301	14447160.0
99.9254	602917.5
110.821999	129881.703125
113.0914	129158.5
116.928101	287204.3125
117.018997	34457952.0
129.791107	138253.203125
188.797699	147701.90625
201.291107	245381.40625
201.387604	126481.5
202.871307	230428.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122876
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122876
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122876
SCANS=4284
51.570099	156284.09375
55.0186	2311006.0
56.1161	172262.796875
58.544701	167379.90625
60.544601	169218.5
63.5952	153492.5
73.029099	120085104.0
73.2015	164884.796875
83.690498	165600.59375
99.008301	11556960.0
99.9254	807310.125
109.680901	163604.703125
116.928596	504916.90625
117.018997	26437090.0
126.116898	165397.0
155.527893	180635.59375
163.254898	159828.0
201.289093	366420.3125
202.872101	479673.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122878
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122878
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122878
SCANS=4285
52.392502	129754.898438
53.6782	135555.203125
55.0186	1124523.0
73.029198	63700792.0
77.934097	165228.703125
82.280296	145067.90625
99.001701	275738.0
99.0084	5948724.0
99.925499	1319315.0
116.928398	905589.3125
117.018997	13685960.0
130.249802	183229.09375
150.365799	164333.40625
198.874207	155212.203125
201.070801	218832.703125
201.286102	310046.8125
201.722702	158464.703125
202.875793	336507.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122881
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122881
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122881
SCANS=4286
62.249699	18220.529297
64.658997	17341.580078
72.857201	39102.929688
73.029099	19092290.0
73.201599	40734.339844
99.0084	6032182.0
131.193207	18841.589844
147.960007	18574.910156
185.574295	19511.720703
201.071396	36067.878906
201.289398	46259.300781
202.872696	58375.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122883
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122883
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122883
SCANS=4287
53.138802	84262.953125
54.476002	86699.703125
62.7672	96452.726562
72.857803	104197.5
73.029099	64514920.0
78.169601	85475.796875
80.292099	87717.453125
85.582901	86508.476562
99.008301	20661330.0
201.290894	170306.40625
202.870697	203824.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122886
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122886
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122886
SCANS=4288
66.507301	129093.0
73.029099	12358530.0
99.001801	236584.59375
99.008301	3966245.0
195.251694	164105.0
201.071396	263492.8125
201.288803	284026.1875
202.871994	279366.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122888
PEPMASS=117.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Succinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)O
INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122888
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122888
SCANS=4289
53.821201	31536.380859
54.390099	31751.439453
64.418198	38722.800781
73.029297	3780033.0
83.680702	32369.449219
99.008499	1106209.0
133.493698	36807.441406
148.453506	38070.128906
200.357895	32946.339844
201.291199	67962.75
202.8703	74460.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122890
PEPMASS=129.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citraconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122890
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122890
SCANS=4290
53.720798	172900.296875
85.022903	3363044.0
85.029198	90968224.0
85.035698	13389430.0
85.038803	3307992.0
115.9907	190374.296875
117.9814	186816.5
129.019196	14059780.0
129.031296	1190608.0
133.635605	175228.296875
163.691605	199382.40625
173.519302	318390.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122892
PEPMASS=129.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citraconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122892
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122892
SCANS=4291
85.021599	2966149.0
85.027901	80524544.0
85.034401	11813700.0
85.037598	2791258.0
89.964699	169960.59375
90.068497	186432.09375
103.574097	160187.0
129.017197	12863270.0
129.029297	998446.375
202.075699	5534.189941
205.437103	154694.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122895
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citraconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122895
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122895
SCANS=4292
71.318398	209368.5
78.783203	197071.203125
85.022903	3407049.0
85.029198	95118624.0
85.035698	13800070.0
85.038803	3422003.0
85.079803	228623.203125
122.759697	196761.09375
129.019196	15109900.0
129.031204	1239822.0
173.705994	250535.296875
180.818298	258928.40625
201.843094	222425.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122897
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citraconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122897
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122897
SCANS=4293
59.552101	201978.09375
65.503304	190711.90625
67.596397	173354.796875
70.094704	204310.796875
85.022903	2834993.0
85.029198	80439088.0
85.035698	11263180.0
85.038803	3008395.0
126.177399	180550.296875
129.019196	11933020.0
129.031204	913989.3125
132.126297	181623.203125
141.440903	203963.703125
158.823898	170126.203125
173.498795	260725.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122899
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citraconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122899
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122899
SCANS=4294
50.1036	159527.203125
52.263802	143433.59375
57.2897	169144.90625
60.625401	147121.59375
85.023003	2316378.0
85.029198	56065540.0
85.035599	8556945.0
85.038803	1841894.0
129.019104	8386376.0
129.031204	714642.125
134.647293	190425.203125
173.517807	167051.296875
202.1017	350.029999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122901
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citraconic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122901
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122901
SCANS=4295
53.404202	123294.703125
66.549103	122609.203125
85.029099	124844400.0
85.035599	18259010.0
85.038696	4693562.0
111.187401	123892.203125
113.481499	146749.796875
173.499496	191873.0
190.626099	123118.203125
202.473099	135430.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122903
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citraconic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122903
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122903
SCANS=4296
69.854401	161974.09375
85.022903	4692034.0
85.029198	123423104.0
85.035599	18421610.0
85.038803	4090941.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122906
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citraconic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122906
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122906
SCANS=4297
60.8974	145171.59375
85.022903	4390975.0
85.029198	117205800.0
85.035698	17286060.0
85.038803	4167169.0
89.781303	180827.90625
178.544296	170804.09375
202.1017	298.420013
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122908
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citraconic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122908
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122908
SCANS=4298
54.578201	190523.203125
58.028599	193529.5
79.9981	206213.203125
85.029198	64163192.0
85.035698	9296949.0
85.038803	2219318.0
130.448105	198118.5
175.645004	178520.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122910
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citraconic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122910
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122910
SCANS=4299
55.9986	84682.296875
58.626499	87558.023438
60.165298	87328.4375
69.366798	86156.28125
85.027901	17734350.0
85.034401	2941091.0
85.037598	578244.3125
116.834297	84965.90625
145.551605	86557.023438
201.127808	85049.742188
202.075699	6389.299805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122913
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citraconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122913
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122913
SCANS=4300
52.3867	727236.875
64.761398	715593.3125
70.424301	787115.0
84.8134	1095499.0
85.029099	521599296.0
85.245499	1275412.0
108.098396	798894.8125
125.2397	709985.125
129.019196	50942580.0
186.475998	872378.375
196.604797	816390.8125
201.071594	930123.1875
201.288803	2371095.0
202.873901	2189842.0
205.742706	780873.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122915
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citraconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122915
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122915
SCANS=4301
64.895699	741244.8125
84.813202	1167202.0
85.029099	460488512.0
129.019196	41885928.0
194.188995	739021.8125
201.289093	1681265.0
202.872894	1336483.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122917
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citraconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122917
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122917
SCANS=4302
65.399101	731151.0
78.656097	833857.5
84.813599	1264819.0
85.029099	482013792.0
85.245399	1159896.0
100.403198	713852.375
129.019196	42939600.0
201.070496	1575217.0
201.288605	2341939.0
202.873001	2570972.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122919
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citraconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122919
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122919
SCANS=4303
50.612202	852252.8125
56.042	705417.375
62.797501	702680.375
82.304298	727437.6875
84.813698	1145209.0
85.029099	462818816.0
85.245697	997675.625
123.353699	781316.875
129.019196	43038040.0
142.740494	713952.8125
183.012207	725647.375
201.071396	1222054.0
201.2892	2063746.0
202.872498	2112566.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122921
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citraconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122921
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122921
SCANS=4304
59.367401	758667.8125
80.602898	716555.875
85.029099	438854912.0
85.245697	705731.125
118.449402	747908.875
129.019196	42128780.0
201.072693	898503.3125
201.126495	695201.625
201.289597	1779128.0
202.872101	1739876.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122924
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citraconic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122924
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122924
SCANS=4305
58.939999	674275.125
84.813797	872420.875
85.029099	877316608.0
85.245598	1458995.0
85.881203	702177.375
173.694107	668377.5
187.911697	740059.125
201.289993	1091727.0
202.872299	1779108.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122926
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citraconic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122926
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122926
SCANS=4306
76.874901	625905.8125
84.813599	1443026.0
85.029099	858577408.0
85.245399	2128055.0
201.2901	2151064.0
202.871307	2558217.0
204.128693	814311.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122929
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citraconic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122929
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122929
SCANS=4307
54.0205	676338.875
55.514	672473.8125
59.456402	721023.5
84.813599	1438519.0
85.029099	786252928.0
85.245697	1357403.0
125.751404	666043.8125
201.071198	1495117.0
201.289001	2504732.0
202.873199	2434778.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122931
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citraconic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122931
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122931
SCANS=4308
64.763603	689178.375
84.8134	1498718.0
85.029099	864068224.0
85.245903	1396881.0
101.971802	834014.625
201.070007	1448877.0
201.289398	1825059.0
202.874207	1737909.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122934
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citraconic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=C/C(=O)O)/C(=O)O
INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122934
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122934
SCANS=4309
84.813797	883217.625
85.029099	679138304.0
85.2453	1068845.0
100.542999	642293.125
110.456001	610874.8125
163.243698	861002.5
201.290497	1497533.0
202.871902	1585629.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122936
PEPMASS=140.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoryethanolamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(COP(=O)(O)O)N
INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122936
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122936
SCANS=4310
62.964001	20148.75
78.953102	301690.59375
78.958801	8438020.0
78.9646	1424024.0
78.967499	313552.3125
124.772598	6577.169922
140.011795	358509.0
140.024796	27369.810547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122938
PEPMASS=140.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoryethanolamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(COP(=O)(O)O)N
INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122938
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122938
SCANS=4311
62.9641	20923.429688
78.953003	325085.1875
78.958801	9404488.0
78.9646	1538506.0
78.9674	357561.09375
126.2687	8401.019531
140.011597	388889.90625
140.024704	29514.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122940
PEPMASS=140.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoryethanolamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(COP(=O)(O)O)N
INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122940
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122940
SCANS=4312
62.9641	14895.929688
74.566002	7897.22998
78.953003	309793.3125
78.958801	8632207.0
78.9646	1461791.0
78.967499	326954.5
79.003799	19899.009766
97.589798	8987.200195
140.011597	316226.6875
140.024796	23894.949219
177.421204	10011.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122942
PEPMASS=140.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoryethanolamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(COP(=O)(O)O)N
INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122942
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122942
SCANS=4313
55.508499	7776.470215
62.964298	12078.790039
78.953102	225121.09375
78.958702	6097032.0
78.9646	1069778.0
78.967499	236782.296875
79.003899	9498.610352
84.560501	7386.609863
86.236198	8655.570312
89.337997	9177.580078
140.011597	232934.203125
140.024704	20200.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122944
PEPMASS=140.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoryethanolamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(COP(=O)(O)O)N
INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122944
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122944
SCANS=4314
62.118301	7157.970215
66.435204	7561.540039
67.169502	8347.5
78.953102	77357.367188
78.958801	2170898.0
78.9646	354987.40625
78.967499	82629.46875
81.054802	7848.370117
119.790398	7621.049805
139.099503	7609.689941
140.011795	73684.03125
173.518295	14425.860352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122946
PEPMASS=140.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoryethanolamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(COP(=O)(O)O)N
INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122946
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122946
SCANS=4315
50.627102	3256.330078
52.634201	3244.51001
62.964001	8748.400391
74.231697	3679.969971
76.343697	4059.969971
77.922501	3461.939941
78.765602	9714.160156
78.958702	6302748.0
79.152298	11293.030273
96.970001	4400.779785
133.176697	3924.949951
140.011597	129805.203125
140.024094	4841.279785
181.626999	4785.600098
201.289703	6999.75
202.871597	7932.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122949
PEPMASS=140.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoryethanolamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(COP(=O)(O)O)N
INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122949
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122949
SCANS=4316
54.505402	4114.990234
60.192699	3715.699951
60.435001	3491.280029
62.963799	10470.330078
78.764603	10365.320312
78.958603	6544671.0
79.153397	11030.55957
97.767097	3510.389893
122.196701	3804.27002
140.011597	143260.59375
140.024002	6224.589844
173.484695	5674.790039
201.287994	6850.149902
202.875793	5149.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122951
PEPMASS=140.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoryethanolamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(COP(=O)(O)O)N
INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122951
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122951
SCANS=4317
59.2533	3587.459961
62.963902	11949.259766
70.187401	3427.120117
74.028702	3582.939941
78.765503	6674.930176
78.958702	6177100.0
79.153198	11155.740234
85.001198	3460.320068
96.969498	5508.589844
140.011597	130013.5
140.024094	6910.47998
198.569595	4123.259766
201.2892	7620.100098
202.875198	7380.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122953
PEPMASS=140.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoryethanolamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(COP(=O)(O)O)N
INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122953
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122953
SCANS=4318
62.963799	10502.080078
65.630302	3594.050049
78.765999	6327.75
78.958702	6549183.0
79.152298	8917.959961
96.969597	4591.890137
106.169098	3759.080078
119.514	3544.090088
140.011597	141275.703125
140.0242	9665.959961
173.485107	5843.720215
201.289993	6412.609863
202.872299	6179.189941
203.427399	4001.22998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122956
PEPMASS=140.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoryethanolamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(COP(=O)(O)O)N
INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122956
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122956
SCANS=4319
51.4049	4225.879883
62.963902	14015.480469
78.765701	12599.080078
78.958702	6337982.0
79.152397	13751.089844
136.334305	4356.830078
140.011597	134592.90625
140.023605	5930.069824
173.503296	3642.209961
201.072006	4464.52002
201.290695	6684.390137
202.873093	7635.189941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122958
PEPMASS=140.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoryethanolamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(COP(=O)(O)O)N
INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122958
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122958
SCANS=4320
64.349403	3682.590088
67.1707	3690.540039
74.820198	3841.080078
78.958702	3197659.0
114.2472	4468.060059
139.492706	3725.919922
173.659698	4574.75
190.630997	4124.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122960
PEPMASS=140.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoryethanolamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(COP(=O)(O)O)N
INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122960
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122960
SCANS=4321
65.801498	3418.649902
78.765297	5606.839844
78.958702	2966596.0
79.153	4101.02002
93.6716	3235.219971
116.584198	3731.149902
117.1502	4005.419922
170.408707	3336.360107
173.485901	7197.950195
201.070908	5904.390137
201.286896	11208.879883
202.8741	9618.530273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122962
PEPMASS=140.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoryethanolamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(COP(=O)(O)O)N
INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122962
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122962
SCANS=4322
51.202099	3418.590088
53.6026	3636.360107
55.4995	3748.439941
62.515301	3027.47998
69.206299	3972.580078
75.211899	3057.870117
78.765503	5851.600098
78.958702	2899178.0
79.152702	5165.819824
95.9263	3459.639893
201.2883	9373.629883
202.872406	9812.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122965
PEPMASS=140.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoryethanolamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(COP(=O)(O)O)N
INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122965
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122965
SCANS=4323
53.234402	3657.600098
78.958702	2718798.0
79.152802	4403.200195
93.027901	4169.140137
98.028999	3835.070068
105.487	4442.439941
114.695503	3650.439941
121.2668	3111.080078
201.287704	8009.419922
202.873199	7399.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122967
PEPMASS=140.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphoryethanolamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(COP(=O)(O)O)N
INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122967
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122967
SCANS=4324
60.2654	3661.25
60.655399	3217.22998
61.718201	4002.159912
78.958702	2725993.0
114.868401	4050.73999
147.914001	3838.580078
201.071198	5929.540039
201.287506	7630.830078
202.875	7756.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122969
PEPMASS=145.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122969
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122969
SCANS=4325
51.708199	219021.59375
55.0187	2464557.0
55.021999	568274.125
57.314999	210958.296875
58.873798	233261.90625
59.013802	530738.375
71.013702	781395.3125
73.029198	1195023.0
73.034203	441718.3125
79.370697	230388.203125
81.034302	225486.90625
83.050003	15076180.0
83.056198	2263263.0
85.029701	308374.1875
93.689102	267734.8125
100.933899	427433.09375
100.9403	228972.90625
101.060501	103793296.0
101.068901	11588510.0
101.0728	3797521.0
102.290497	252887.59375
127.039902	7294025.0
127.051598	615514.3125
145.050507	45352768.0
145.064499	3096152.0
145.070908	1737188.0
166.725998	235659.5
173.516602	274320.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122971
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122971
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122971
SCANS=4326
54.5704	285911.5
55.0187	2024626.0
56.144501	257874.59375
57.269299	276740.40625
59.013901	590633.6875
62.8624	252306.203125
71.014	663125.125
73.029297	959137.125
83.050003	13770640.0
83.056297	2212382.0
85.029602	471275.3125
100.9338	512541.0
101.060501	87105608.0
101.068901	10116150.0
101.0728	2999737.0
127.039902	5152694.0
145.050507	35290960.0
145.064606	2632044.0
145.071106	1157318.0
159.065399	272810.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122973
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122973
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122973
SCANS=4327
55.017799	1458492.0
55.021099	450086.40625
57.539299	257231.5
59.0131	463420.40625
59.0163	393508.3125
66.584	284018.09375
71.012901	527565.375
73.028099	1174028.0
79.3871	280965.90625
81.033401	312285.3125
83.048698	11720520.0
83.055	1910619.0
85.028	392830.09375
99.924202	306773.90625
100.932602	545743.875
100.939201	279254.40625
101.050697	2464348.0
101.058899	75949056.0
101.067398	9717588.0
101.071297	2474525.0
107.087303	276253.3125
127.037903	4919793.0
127.049698	556691.5
129.006195	280895.5
136.6297	301516.6875
145.048203	31603360.0
145.062302	2657124.0
149.834595	282602.40625
159.579407	280721.8125
202.075607	6065.799805
202.098099	400.529999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122975
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122975
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122975
SCANS=4328
55.017799	1065007.0
59.012901	200969.0
67.162598	193277.296875
71.012703	266630.8125
73.028397	520232.8125
76.980797	224271.796875
83.048698	6034923.0
83.055	747731.0
92.4729	206791.703125
100.9319	632076.3125
101.058998	42982940.0
101.067398	4773329.0
101.071297	1628844.0
127.038002	2837738.0
145.048294	17553280.0
145.062393	1166599.0
145.068497	591779.3125
173.494995	642053.875
202.075699	6500.609863
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122977
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122977
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122977
SCANS=4329
55.0187	472766.40625
55.021801	271636.59375
59.013802	205985.296875
71.013802	204121.40625
73.029602	190102.796875
83.049896	2596533.0
83.056198	409501.8125
100.933296	447100.59375
101.060501	20019240.0
101.068901	2315680.0
101.072899	771467.125
127.039902	1160965.0
145.050507	8331014.0
145.064697	625953.3125
173.496994	311895.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122979
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122979
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122979
SCANS=4330
83.0439	395310.90625
83.050003	11275350.0
83.056198	1702684.0
83.059303	458981.40625
93.576698	76157.070312
99.354797	62848.25
100.933998	148795.296875
101.060501	89985120.0
101.068901	10202540.0
101.0728	3278266.0
106.244904	72489.703125
118.2612	63436.738281
127.039902	16216460.0
127.051498	1373569.0
127.0569	587568.375
145.050507	1312491.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122980
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122980
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122980
SCANS=4331
59.251099	224341.09375
69.566902	248694.09375
83.050003	14316260.0
83.056297	2162454.0
83.755798	268693.5
100.933701	527091.125
101.060501	129991504.0
101.068901	14770480.0
101.0728	4530033.0
127.039902	22231750.0
127.051598	1998083.0
139.623306	265537.6875
145.051102	313500.1875
202.101898	282.220001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122982
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122982
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122982
SCANS=4332
51.960899	206752.59375
57.9081	225208.703125
58.130798	211650.0
76.529099	213181.203125
83.049896	4383105.0
83.056198	733453.8125
87.913498	237430.59375
92.737297	237384.796875
100.933701	349813.8125
101.060501	40451768.0
101.068901	4522376.0
101.0728	1430539.0
102.171402	227158.703125
107.292702	212095.90625
127.039902	7530277.0
127.051498	633176.625
144.179596	266223.59375
158.155304	224419.0
202.101196	370.880005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122984
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122984
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122984
SCANS=4333
63.2132	94331.953125
83.048698	594304.8125
100.931801	377970.0
101.058899	5252818.0
101.067299	646045.625
109.847	92068.476562
120.738297	84705.007812
127.037903	774554.3125
150.404099	91639.34375
178.918106	85544.320312
202.075607	6280.439941
206.400894	93800.078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122987
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122987
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122987
SCANS=4334
55.0186	3561639.0
59.0135	925804.125
71.010002	82036.023438
71.013496	1143566.0
73.029099	1280594.0
75.663101	86560.382812
81.0345	202173.5
83.049797	17360490.0
85.029099	385548.5
90.960197	92486.289062
94.764603	103187.398438
100.781799	154993.40625
101.060402	113267104.0
105.3535	93804.09375
127.039902	7292421.0
145.050293	28185140.0
170.468201	103422.703125
201.071793	128929.898438
201.291199	119017.898438
202.8703	111115.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122989
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122989
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122989
SCANS=4335
55.0186	4268089.0
55.202301	176115.90625
59.0135	1360079.0
71.013496	1398099.0
73.015701	202808.296875
73.029099	2015658.0
75.044502	197684.796875
81.034302	335184.0
83.049797	25064440.0
85.028999	555276.8125
94.331001	175345.796875
100.781097	439029.5
101.060402	175271392.0
101.341103	384712.09375
116.096703	177089.0
117.043503	190139.5
127.039902	12199510.0
144.570099	252636.296875
145.0504	44620792.0
166.122192	193119.0
170.585098	195927.0
201.072006	229603.296875
201.289703	635245.125
202.872604	422255.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122991
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122991
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122991
SCANS=4336
55.0186	4705159.0
55.9841	260554.203125
58.382599	248780.0
59.0135	1074271.0
69.8022	224670.296875
71.013397	1173954.0
71.741997	261993.5
73.029099	2258306.0
81.034203	392682.3125
83.049896	22604180.0
85.029198	438383.40625
85.790001	254348.59375
96.997704	262005.0
101.060402	150191600.0
110.834602	235045.40625
116.1605	296502.8125
120.786499	249830.203125
124.400002	250303.40625
125.970802	267581.1875
127.039902	10072600.0
142.641693	273980.40625
145.050293	38696940.0
184.144104	281748.6875
201.071106	374797.90625
201.290802	715603.375
202.870499	757382.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122993
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122993
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122993
SCANS=4337
50.3736	258628.296875
55.018799	2339844.0
59.013699	894030.3125
65.225998	368151.59375
69.441299	308885.1875
71.013802	802240.3125
73.029404	1389469.0
83.050102	14468950.0
101.0606	98858256.0
127.0401	6766542.0
145.050507	25719010.0
183.104004	328973.8125
201.288696	690452.875
202.873901	723668.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122995
PEPMASS=145.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Methylglutarate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122995
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122995
SCANS=4338
54.526199	133253.703125
55.0186	864680.5
59.0135	197747.40625
71.013802	229576.90625
73.029198	320483.3125
81.0336	163404.5
83.049797	3972663.0
84.752899	161589.59375
85.029198	192295.703125
87.172798	146223.703125
97.596497	158040.5
101.060402	27748290.0
127.040001	2138030.0
128.574493	186893.90625
145.050293	7158291.0
201.070496	189603.90625
201.289902	390634.8125
202.873703	458340.40625
207.680206	161670.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122996
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminosalicylic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122996
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122996
SCANS=4339
50.003399	124834.398438
65.039497	621725.5
65.0438	136544.703125
65.998299	1080391.0
66.0028	208069.796875
66.034698	7481015.0
66.0392	1513244.0
66.041496	270252.5
67.006104	141494.5
67.014503	131393.90625
67.0187	3532390.0
67.0233	712308.1875
67.025597	122442.5
71.934601	39167.25
90.034698	497312.3125
92.013702	38514.390625
92.026497	371780.90625
92.033798	85766.023438
100.282799	40471.410156
107.037598	148495.203125
108.036102	1379566.0
108.045403	42518752.0
108.054604	4552128.0
108.058701	1501725.0
118.677902	37471.160156
143.479507	42055.671875
152.035294	25208160.0
152.050507	1675154.0
152.057007	885271.8125
161.018402	37636.550781
162.302994	44754.628906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006122998
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminosalicylic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006122998
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006122998
SCANS=4340
50.003502	133413.796875
59.068298	115613.0
65.039398	902237.8125
65.0438	177269.0
65.998299	1827896.0
66.002701	381241.3125
66.034599	12353810.0
66.039101	2416839.0
66.041397	476270.40625
67.006302	247617.5
67.0186	5742853.0
67.023201	1124139.0
79.517303	130873.898438
90.034599	802659.125
92.026497	603255.125
107.037804	184619.796875
108.045303	75115688.0
108.054497	7742988.0
108.058601	2859321.0
147.025894	126736.601562
152.035202	46000700.0
152.050293	3026965.0
152.0569	1579034.0
156.435593	120838.296875
202.453796	125880.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123000
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminosalicylic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123000
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123000
SCANS=4341
51.090599	183845.0
53.582802	176501.40625
65.039398	1159266.0
65.998299	1784288.0
66.002602	285417.1875
66.034599	12421060.0
66.039101	2431324.0
66.971397	196295.296875
67.006401	309753.5
67.0187	5416302.0
67.023201	1056905.0
84.6735	197464.40625
90.034599	568456.8125
92.027	454994.90625
96.405403	193072.5
107.037903	334317.90625
108.045303	71088176.0
108.054497	7436459.0
108.058601	2537422.0
152.035202	40363300.0
152.050293	2733909.0
152.057007	1386941.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123002
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminosalicylic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123002
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123002
SCANS=4342
62.671299	209305.5
65.039398	1002414.0
65.043701	371538.90625
65.998299	1495756.0
66.002502	354466.90625
66.034599	11346260.0
66.039101	2184495.0
66.041496	491671.90625
67.006302	222890.296875
67.0187	5457799.0
67.023201	1141460.0
67.439201	173123.59375
74.706703	213897.40625
80.576797	182661.5
84.094101	208550.203125
90.034798	835077.875
92.026398	527857.8125
104.759102	218484.59375
107.037598	220829.5
108.045303	73056480.0
108.054497	7703803.0
108.058601	2442043.0
152.035202	42917568.0
152.050293	2855102.0
152.057007	1557711.0
202.113007	286170.6875
205.259094	220628.59375
206.239197	201085.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123004
PEPMASS=152.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminosalicylic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123004
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123004
SCANS=4343
55.4025	162287.59375
61.648998	141812.40625
63.808498	172061.90625
64.432999	142499.59375
65.039299	495132.6875
65.998299	1148008.0
66.002502	224385.5
66.034599	7573373.0
66.039101	1570930.0
66.041397	275440.8125
67.0186	3436754.0
67.0233	724792.375
69.830002	153294.0
79.718498	162095.796875
81.566299	157130.296875
90.034897	417669.5
92.027	257349.40625
100.915703	145237.203125
103.110901	149413.796875
107.556999	141185.203125
108.045197	46480980.0
108.054497	5136991.0
108.058601	1615454.0
113.911903	164663.796875
119.7332	167756.0
152.035095	27916850.0
152.050293	1990097.0
152.057007	994702.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123006
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminosalicylic Acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123006
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123006
SCANS=4344
90.351898	73560.890625
108.045303	47101192.0
108.054497	4866987.0
108.058601	1813013.0
152.035202	1506589.0
152.049896	128065.398438
173.498001	168211.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123008
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminosalicylic Acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123008
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123008
SCANS=4345
54.160099	177817.796875
56.793999	214612.40625
57.246101	204732.0
61.790901	229846.59375
74.753899	209299.796875
76.268799	232568.5
88.460197	197516.0
91.384102	188732.296875
108.045303	28859450.0
108.054604	2972880.0
108.058701	1087604.0
126.4832	224137.796875
152.035202	856926.5
152.047699	233527.40625
192.335999	221707.203125
202.101303	477.130005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123010
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminosalicylic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123010
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123010
SCANS=4346
50.003399	1269973.0
51.649101	692935.125
52.774399	520543.8125
56.206299	512053.09375
65.039597	7575497.0
65.998497	11189080.0
66.034897	72135664.0
67.006302	2816132.0
67.018898	34194840.0
90.035004	4451324.0
92.026604	2863547.0
93.022102	535640.875
107.038002	1258126.0
107.736603	558581.125
108.045502	412179488.0
108.355301	638173.625
152.0354	155350400.0
152.438705	504756.59375
161.871201	496025.09375
201.290207	940101.6875
202.871994	999042.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123012
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminosalicylic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123012
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123012
SCANS=4347
50.003601	1547676.0
64.019302	602950.8125
65.039703	7003297.0
65.082901	474913.0
65.998497	10299900.0
66.034897	75320480.0
67.006302	2871347.0
67.018898	35203448.0
67.235901	451699.6875
90.034798	3765919.0
92.014198	668301.3125
92.026802	3350461.0
93.021797	453482.0
103.123001	477962.09375
103.814499	490533.0
107.037697	932484.875
107.736702	958334.1875
108.045502	413139808.0
108.355698	742076.6875
152.0354	148035104.0
173.486298	582719.8125
201.289993	1491912.0
202.872192	1308914.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123014
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminosalicylic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123014
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123014
SCANS=4348
50.003502	1041514.0
51.181499	474010.8125
56.471699	517060.6875
60.145199	493696.3125
65.039597	6987885.0
65.998497	9050938.0
66.034897	69374192.0
67.006302	3423601.0
67.018898	34710940.0
84.272102	443809.90625
90.034798	3794323.0
92.026901	3121630.0
93.021896	887541.625
107.037598	1470663.0
107.736702	724229.875
108.045502	383350400.0
108.355598	1069027.0
152.0354	139303296.0
201.289307	1117544.0
202.873398	1143721.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123017
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminosalicylic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123017
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123017
SCANS=4349
50.003502	1428713.0
58.466	534462.3125
59.120602	453481.0
65.039703	7280713.0
65.998497	10708160.0
66.034897	79898176.0
67.006302	3086632.0
67.018898	36422180.0
80.0802	498473.09375
82.143898	542346.375
90.034897	4935879.0
92.013802	475369.40625
92.026703	3933327.0
93.022202	820993.6875
107.037903	1012589.0
107.736603	1201608.0
108.045502	433760096.0
108.3563	1327496.0
152.0354	151614096.0
201.071594	535565.5
201.288696	1681927.0
202.874603	2132600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123019
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminosalicylic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123019
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123019
SCANS=4350
50.0033	896432.3125
61.690399	413416.0
65.039398	7394077.0
65.998299	9581866.0
66.034698	73083880.0
66.810799	472360.40625
67.006104	2384084.0
67.0187	30868780.0
90.034599	4197419.0
92.014	720679.625
92.026497	3208561.0
93.021599	620731.375
107.037399	1375172.0
107.736504	1457230.0
108.045303	426279392.0
108.356003	1018344.0
144.710007	619006.875
151.520096	550650.8125
152.035202	154644896.0
201.289505	1837932.0
202.872604	2091893.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123021
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminosalicylic Acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123021
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123021
SCANS=4351
55.2803	405725.1875
57.760201	419243.0
65.849503	487821.6875
67.0187	421981.8125
69.567902	463643.8125
91.066399	460546.0
108.045197	221874400.0
152.035202	1304476.0
164.800201	505312.90625
199.294907	576237.8125
201.070908	697519.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123023
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminosalicylic Acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123023
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123023
SCANS=4352
64.6745	495273.5
64.951797	579441.8125
87.437698	419190.3125
107.737801	568295.125
108.045403	241443504.0
108.355103	586664.3125
122.237	503932.8125
129.237396	540432.625
152.035294	1385853.0
171.295395	503675.6875
201.071106	819592.3125
201.291397	1628729.0
202.871002	1631217.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123025
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminosalicylic Acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123025
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123025
SCANS=4353
65.020401	569887.8125
66.172203	513434.8125
85.848396	526733.625
108.045303	261666496.0
109.7799	513256.0
152.035294	1412420.0
173.485901	624712.625
201.070908	770135.375
201.289703	1234998.0
202.872604	937666.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123028
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminosalicylic Acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123028
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123028
SCANS=4354
50.660702	492240.90625
57.680199	376689.40625
59.393002	468816.8125
92.849503	503660.09375
108.045197	250673904.0
118.233704	453371.0
152.035294	1501699.0
201.071396	655125.8125
201.289703	1066453.0
202.872406	647890.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123030
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminosalicylic Acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123030
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123030
SCANS=4355
55.429901	466912.59375
107.736504	526648.3125
108.045303	195252192.0
152.035095	1424223.0
201.289505	1868893.0
202.871994	1518552.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123032
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2365378 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(C(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=OLSDAJRAVOVKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123032
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123032
SCANS=4356
53.753201	62894.609375
65.039703	121914.296875
81.905998	58026.890625
92.026497	912017.3125
92.0336	125999.398438
93.034302	1918829.0
93.041603	248108.40625
120.0215	204654.09375
121.029297	38997808.0
121.040199	3517720.0
121.044998	1434666.0
123.044899	5021366.0
123.056	439158.59375
164.334595	55297.039062
167.034897	1494302.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123034
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2365378 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(C(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=OLSDAJRAVOVKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123034
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123034
SCANS=4357
65.039299	83464.570312
65.043602	16606.5
85.663399	9851.259766
91.0187	23304.039062
92.026497	472309.59375
92.033699	62831.058594
93.034203	995767.8125
93.041603	132604.703125
93.045097	39783.820312
102.985199	8854.969727
120.0214	106706.5
120.031799	11558.719727
121.029198	21334410.0
121.040001	1980908.0
121.044899	783621.875
123.0448	2940085.0
123.056	259808.296875
123.060997	103246.796875
167.034805	893196.375
167.052505	53058.398438
173.520004	17373.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123036
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2365378 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(C(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=OLSDAJRAVOVKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123036
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123036
SCANS=4358
55.029499	10252.820312
58.057598	8910.530273
65.039299	90119.226562
65.043602	20262.589844
91.018799	25542.550781
92.026497	474992.90625
92.033798	56244.449219
93.034302	1047128.0
93.041603	133663.5
93.045097	38064.839844
95.014603	10959.799805
95.050499	11703.459961
107.7304	10255.660156
120.0214	125703.0
121.029198	20166860.0
121.0401	1848795.0
121.044899	722815.875
123.044899	2939030.0
123.056	257787.796875
123.060997	101289.296875
167.034805	841653.875
167.052399	49679.101562
167.059601	25648.050781
173.517899	19729.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123038
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2365378 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(C(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=OLSDAJRAVOVKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123038
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123038
SCANS=4359
65.039398	71133.578125
65.043503	16762.019531
68.058197	8646.209961
83.630798	8390.879883
84.604698	8060.470215
90.025398	8174.370117
91.0186	28290.019531
92.026497	396040.1875
92.033699	48516.738281
93.034302	831658.3125
93.041603	108579.796875
93.045097	32019.230469
114.093399	9001.719727
120.0214	95919.859375
121.029198	15275810.0
121.0401	1420750.0
121.044899	555529.3125
123.044899	2096533.0
123.056	187463.90625
123.061096	73464.078125
126.964104	9129.94043
167.034897	646552.8125
167.052307	40014.898438
173.498596	18230.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123040
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2365378 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(C(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=OLSDAJRAVOVKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123040
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123040
SCANS=4360
50.771801	64801.199219
65.039497	87555.273438
65.826599	73631.296875
89.326302	68386.953125
89.361298	78326.398438
92.026398	565512.375
93.034302	1106704.0
97.494499	75971.40625
100.812302	66909.953125
120.022003	165489.703125
121.029297	22972850.0
121.040199	2038133.0
121.044998	867063.375
123.044998	2949533.0
123.056	258763.0
167.035004	969075.875
167.052505	133674.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123042
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2365378 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(C(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=OLSDAJRAVOVKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123042
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123042
SCANS=4361
57.333199	62527.359375
58.407799	63281.441406
59.013699	68087.71875
65.039398	292704.09375
91.018799	129181.5
92.020203	66671.859375
92.026398	1522342.0
93.034203	3470234.0
108.021599	69156.59375
114.768204	72815.710938
120.0215	467908.1875
120.663101	117143.5
121.029198	57464768.0
121.397301	127894.101562
123.044899	7154809.0
131.647293	59211.070312
167.034897	1496474.0
201.289902	208997.203125
202.872696	199647.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123045
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2365378 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(C(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=OLSDAJRAVOVKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123045
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123045
SCANS=4362
65.039299	319371.8125
91.0187	81106.40625
92.026398	1446799.0
93.028	148522.40625
93.034203	2960891.0
103.131897	66891.632812
104.077003	71183.90625
106.627701	68256.726562
120.0214	419399.09375
120.663002	123550.5
121.029297	56074232.0
123.044899	6555998.0
124.046501	82742.203125
151.718903	78395.382812
153.902298	69854.960938
167.035004	1349834.0
201.288895	138875.296875
202.872299	129100.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123047
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2365378 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(C(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=OLSDAJRAVOVKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123047
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123047
SCANS=4363
56.6092	63736.050781
57.204899	63725.128906
60.890499	59392.929688
64.833801	90706.96875
65.0392	266227.3125
91.018303	142435.796875
92.026398	1386880.0
93.034203	3100011.0
99.319298	66192.882812
102.469498	63288.359375
120.0214	389126.90625
120.663002	112567.796875
121.029297	57394928.0
121.397499	93013.492188
123.044899	6925646.0
141.040802	68552.859375
155.764206	74106.84375
167.034897	1380899.0
201.070694	110059.796875
201.288803	187648.40625
202.873596	195894.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123049
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2365378 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(C(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=OLSDAJRAVOVKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123049
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123049
SCANS=4364
65.039299	228201.90625
91.018799	115820.0
92.026398	1319855.0
93.034203	2824732.0
93.232201	74105.4375
108.0215	87963.953125
109.737602	64677.511719
120.021599	390504.1875
120.663002	76023.34375
121.029297	52279960.0
121.397003	93370.953125
123.044899	6217898.0
167.034897	1438171.0
201.289505	165407.59375
202.872696	226872.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123051
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2365378 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(C(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=OLSDAJRAVOVKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123051
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123051
SCANS=4365
64.865898	51826.289062
65.039299	186836.796875
92.021004	70661.023438
92.026398	1262643.0
93.034203	2418735.0
120.021301	322969.09375
120.663399	133342.40625
121.029198	44291980.0
121.397102	71010.117188
123.044899	5265999.0
155.954895	68914.40625
158.682007	61579.769531
165.735001	64678.25
166.551102	53560.410156
167.034897	1128423.0
168.358704	57718.46875
179.914993	72217.039062
201.070099	89005.28125
201.290405	161296.90625
202.872406	145247.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123053
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2365378 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(C(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=OLSDAJRAVOVKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123053
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123053
SCANS=4366
54.063202	30063.910156
93.034599	29238.910156
121.029503	10772420.0
122.669197	93309.132812
123.045097	45532208.0
123.422501	85763.039062
201.288406	59788.570312
202.873505	74268.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123055
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2365378 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(C(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=OLSDAJRAVOVKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123055
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123055
SCANS=4367
88.444099	60951.238281
90.111	77111.5
93.873497	73003.601562
121.029297	11316180.0
123.044899	50265600.0
123.422798	82994.398438
201.071594	73810.859375
201.289703	161687.5
202.872696	197422.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123058
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2365378 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(C(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=OLSDAJRAVOVKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123058
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123058
SCANS=4368
77.754402	63551.410156
105.771202	61887.410156
110.552597	66258.070312
112.317101	57485.789062
121.029297	7388189.0
123.044899	32743240.0
123.4226	75788.171875
145.410904	64939.609375
173.503906	138605.5
201.071106	107555.898438
201.287598	255533.59375
202.873901	211071.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123060
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2365378 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(C(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=OLSDAJRAVOVKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123060
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123060
SCANS=4369
53.108299	42944.699219
60.773201	43351.441406
71.289902	45837.21875
121.029404	4742975.0
123.045097	22048760.0
194.535507	42448.269531
201.067993	46487.679688
201.288696	154552.296875
202.874496	148207.203125
204.009293	41646.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123062
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2365378 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)C(C(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=OLSDAJRAVOVKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123062
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123062
SCANS=4370
51.055901	28742.570312
61.4823	25902.199219
70.354698	27508.169922
74.013702	27405.179688
104.091202	27695.369141
121.029297	3487735.0
123.044899	15884490.0
152.011505	63003.710938
173.505203	55506.511719
201.070908	58511.789062
201.287506	80601.03125
202.873703	68495.882812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123065
PEPMASS=174.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123065
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123065
SCANS=4371
52.422199	7666.580078
58.0261	123326.203125
58.029499	3240681.0
58.033199	756021.5
58.035198	134016.203125
59.013599	1030327.0
59.0173	239904.703125
59.019299	38829.21875
67.879501	7167.580078
70.029602	168610.40625
70.034401	29299.210938
70.371002	7443.879883
71.013603	565168.1875
71.0186	106641.101562
72.008797	40971.128906
84.045303	32107.550781
84.050598	12024.959961
88.033302	224578.5
88.0401	6300804.0
88.046898	862572.0
88.050102	231356.296875
88.092697	12655.230469
88.683197	8741.419922
96.992798	221794.796875
97.000702	30680.570312
99.065201	10946.070312
112.040199	326212.8125
112.049896	31874.480469
114.019501	1016097.0
114.029503	98451.65625
114.033897	36681.070312
115.003502	730388.0
115.013603	67495.96875
115.018097	30934.349609
130.050705	1619786.0
130.063004	127257.296875
130.0681	51562.878906
132.029999	96412.632812
133.309799	8680.179688
153.692001	9466.519531
156.029999	359581.8125
156.045303	22417.339844
173.496094	14610.410156
174.040695	1681656.0
174.059296	88575.539062
174.067093	62182.519531
178.0103	7928.919922
207.279999	8729.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123067
PEPMASS=174.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123067
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123067
SCANS=4372
57.034401	7989.75
58.0261	128673.5
58.029499	3169808.0
58.033199	778426.625
58.035198	114635.296875
59.0135	1040946.0
59.0173	251774.90625
59.019299	36004.78125
61.689899	8230.44043
70.029503	179513.796875
70.034401	35099.28125
71.013496	552525.0
71.018501	107265.703125
71.962997	9280.700195
72.008698	36207.769531
84.045097	27555.560547
86.024002	8789.830078
88.033401	237146.796875
88.040001	6244863.0
88.046799	895847.0
88.050102	204857.40625
90.041397	8592.040039
96.992699	220396.296875
97.000702	26026.019531
112.0401	318972.09375
112.049896	29408.890625
114.019402	980837.3125
114.029297	100385.898438
114.033897	33419.050781
115.003403	764200.125
115.013496	73474.59375
115.017998	30037.310547
130.050598	1579699.0
130.062897	131536.40625
130.0681	49141.671875
132.0298	102666.601562
156.029999	350425.6875
156.045303	22641.339844
170.022995	9591.530273
174.040604	1655815.0
174.059204	97639.523438
174.067001	54336.441406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123069
PEPMASS=174.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123069
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123069
SCANS=4373
54.350101	7859.180176
55.953499	8040.330078
57.034698	10114.490234
57.5163	10438.049805
58.026199	120427.398438
58.029598	3075607.0
58.033298	731181.125
58.035301	124557.101562
59.013599	953819.625
59.017399	224973.40625
59.019402	37501.300781
70.029701	163311.09375
70.0345	32902.289062
71.013603	559692.0
71.0186	102703.101562
72.008904	33735.539062
84.045197	35584.890625
86.061203	13304.820312
88.033501	218314.796875
88.040199	6134610.0
88.046997	861036.8125
88.050201	221682.296875
96.992897	186605.703125
97.000801	20722.650391
98.414597	8397.30957
109.026199	10304.320312
112.040298	309201.59375
112.050201	28421.310547
114.0196	954102.875
114.029503	94814.789062
114.034103	38147.628906
114.8563	8823.200195
115.003601	711193.875
115.013702	65237.101562
115.018204	29511.429688
130.050903	1589895.0
130.063095	127158.101562
130.068298	49777.921875
132.030304	95416.0625
138.207703	9005.150391
156.030304	330342.09375
156.045593	26613.539062
174.040894	1675570.0
174.059494	98204.460938
174.067398	55963.328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123071
PEPMASS=174.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123071
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123071
SCANS=4374
57.034599	10393.169922
58.026199	118768.0
58.029598	3056199.0
58.033199	750829.875
58.035198	121424.703125
59.013599	958640.3125
59.0173	230727.09375
59.019299	35491.519531
59.0214	11748.650391
70.029602	154525.09375
70.0345	29155.230469
71.013603	518088.6875
71.018501	99613.21875
71.865799	8350.429688
72.008904	35872.210938
84.045097	34596.019531
84.050598	15206.849609
88.033401	215186.5
88.0401	5927991.0
88.046898	854020.375
88.050201	211119.703125
96.992798	206445.09375
97.000801	24252.050781
112.040199	325127.59375
112.049896	31850.439453
114.019501	934133.8125
114.029297	89752.570312
114.033997	41454.558594
115.003502	712650.3125
115.013702	72749.242188
130.050797	1615263.0
130.063004	141195.40625
130.068298	47737.53125
132.030106	94281.546875
156.030106	341835.5
156.045502	26405.720703
174.040695	1624210.0
174.059296	94170.757812
174.0672	59692.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123073
PEPMASS=174.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123073
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123073
SCANS=4375
53.771999	7746.169922
57.034599	9275.519531
58.0261	96126.75
58.029598	2695186.0
58.033199	615630.875
58.035198	113197.898438
59.013599	812658.3125
59.017399	185402.40625
59.019299	29427.730469
70.029602	145563.796875
70.034302	24535.380859
71.013603	439587.40625
71.0186	79591.671875
72.008797	33137.359375
78.547203	9107.459961
84.045898	16775.810547
88.033401	180237.703125
88.0401	5119244.0
88.046898	684752.625
88.050102	193563.203125
96.992798	158770.5
97.000702	20137.490234
112.040199	283360.09375
112.050102	26998.130859
114.019501	819433.875
114.029503	76617.609375
114.033897	31165.0
115.003502	574818.5
115.013603	54313.570312
119.883598	8077.870117
130.050797	1334922.0
130.063004	105343.296875
130.068207	42908.789062
132.030197	66680.929688
156.030197	290319.5
156.045593	18688.890625
174.040802	1454063.0
174.059402	81599.429688
174.0672	48555.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123076
PEPMASS=174.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123076
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123076
SCANS=4376
58.029202	97567.726562
59.012798	1425786.0
59.016499	338814.5
70.028603	372246.5
71.012604	579204.875
71.017502	142473.0
72.007797	162616.296875
74.130699	54529.558594
88.038803	2475789.0
88.0457	353797.90625
96.992203	106938.796875
112.038597	959056.3125
112.048401	129730.796875
114.017799	13941230.0
114.027702	1415604.0
114.032303	463004.90625
115.001801	1566505.0
115.011803	153460.90625
130.048904	5836279.0
130.061096	512100.59375
132.0289	127695.601562
156.027802	4833768.0
156.043304	326092.0
156.050293	173005.296875
168.341507	65519.148438
202.075806	6689.240234
202.098495	365.109985
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123078
PEPMASS=174.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123078
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123078
SCANS=4377
58.029999	101128.898438
59.013599	1382962.0
59.017399	331869.59375
70.029602	446098.8125
70.034302	72789.226562
71.013603	666232.8125
71.018501	120880.703125
72.008904	169572.90625
88.0401	2390257.0
88.046898	348149.0
96.992996	124545.398438
98.382599	43241.179688
112.040199	888171.5
114.009697	437380.8125
114.019501	14172150.0
114.029404	1441167.0
114.033997	531931.8125
115.003502	1429339.0
115.013397	160943.40625
130.050797	5832411.0
130.063004	490793.09375
130.068207	191242.40625
132.029999	184610.40625
156.030106	4649490.0
156.0457	305934.8125
156.052994	173374.40625
190.637695	44534.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123079
PEPMASS=174.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123079
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123079
SCANS=4378
58.029999	135612.796875
59.013599	1653915.0
59.0173	416935.90625
70.029503	537533.6875
70.674599	59704.660156
71.013496	848483.5
71.018402	152523.703125
72.008904	219106.296875
77.346703	71367.476562
84.936401	67710.578125
85.867599	60048.589844
88.0401	3008869.0
88.046898	422948.40625
96.993202	167000.203125
112.040199	1064870.0
114.009598	528022.875
114.019402	17203210.0
114.029404	1679839.0
114.033897	638031.125
115.003502	1816352.0
115.013298	155117.796875
127.783501	72367.953125
130.050705	6899031.0
130.062897	549902.875
130.068497	200067.5
132.030106	147886.0
156.029999	6033878.0
156.045807	411101.6875
158.340195	76581.203125
173.5177	73449.828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123081
PEPMASS=174.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123081
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123081
SCANS=4379
56.436901	7527.799805
56.5989	7154.319824
58.0298	76271.882812
58.033298	15210.669922
59.013599	864270.1875
59.017399	203100.203125
59.019299	37377.0
59.775398	7453.689941
70.029602	246772.5
70.034401	44511.820312
71.013603	377301.3125
71.018501	64304.289062
71.021103	14871.889648
72.008904	93788.726562
72.013702	12980.730469
76.438499	8394.959961
86.025101	17619.849609
88.033401	56880.570312
88.0401	1628954.0
88.046898	223069.5
88.050201	59228.429688
90.947998	8185.740234
91.429199	8182.959961
96.009102	14679.040039
96.992798	86198.226562
97.069	8301.889648
112.040199	589065.8125
112.050003	59770.640625
114.019402	7734875.0
114.029297	759781.875
114.033897	285654.09375
115.003502	907205.0
115.013603	90636.273438
115.018097	30099.699219
130.050797	3497413.0
130.062897	283533.6875
130.0681	116713.796875
132.030106	113665.703125
132.271896	8595.370117
156.030106	2722787.0
156.0457	185128.796875
156.052704	88560.070312
174.040802	376226.3125
174.058899	21249.830078
185.261307	7822.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123083
PEPMASS=174.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123083
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123083
SCANS=4380
56.3965	7998.970215
58.029701	74681.25
58.033298	19999.019531
59.013599	829349.3125
59.017399	220395.40625
59.019402	35147.261719
68.400597	7716.02002
70.029602	232763.5
70.034401	43077.109375
70.037102	13373.75
71.013603	378955.3125
71.0186	77250.5625
72.008904	95675.046875
72.013802	24207.789062
82.888702	7202.580078
86.024597	12097.19043
88.033401	55150.921875
88.0401	1632739.0
88.046997	253618.59375
88.050301	55613.820312
96.009598	14352.280273
96.992897	82530.90625
98.076698	9491.030273
112.040298	581687.875
112.050102	64060.28125
114.019501	7470792.0
114.029404	818124.1875
114.034103	279046.8125
115.003502	892534.1875
115.013603	93539.296875
115.018303	38921.679688
130.050797	3306439.0
130.063004	297218.1875
130.068298	107712.5
132.030106	131894.5
132.042099	13096.379883
156.030106	2694213.0
156.045807	200422.296875
156.052902	90430.09375
159.944794	7881.169922
174.040894	249990.703125
174.059097	11238.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123085
PEPMASS=174.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123085
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123085
SCANS=4381
56.569401	148867.09375
57.034302	195501.59375
58.029598	48204100.0
59.013599	12733360.0
61.743099	160736.703125
70.026001	189735.90625
70.029602	2276999.0
71.013603	7332713.0
72.008904	497729.1875
76.530403	147216.40625
79.690399	150662.203125
82.6558	152590.59375
84.045502	436705.40625
87.812897	182754.5
88.0401	90829024.0
88.2686	206487.203125
96.992699	2787824.0
112.032097	156495.703125
112.040298	3835636.0
114.019501	12187340.0
115.003502	9778344.0
130.050903	16861290.0
132.030106	1147320.0
156.017502	235860.90625
156.030304	3663954.0
174.040695	14746200.0
201.2883	439977.8125
202.873703	450612.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123087
PEPMASS=174.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123087
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123087
SCANS=4382
58.0299	55302140.0
59.013901	15080270.0
70.029999	2363862.0
71.014	7887456.0
72.009201	562766.1875
76.021599	234347.0
84.045502	421639.40625
87.813301	300688.09375
88.040497	102469000.0
88.2686	257976.59375
96.993202	3248063.0
112.040604	4553234.0
114.019897	12351340.0
114.994301	465224.09375
115.003799	10609760.0
130.051193	18712500.0
132.030197	1300912.0
156.030502	4166324.0
173.487793	433033.3125
174.040802	16100210.0
201.289398	846634.375
202.872803	849497.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123089
PEPMASS=174.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123089
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123089
SCANS=4383
58.029598	44394920.0
59.013599	11912090.0
59.379398	273642.59375
67.763298	332344.5
70.029602	2228709.0
71.013603	7008932.0
72.009102	354758.0
72.1502	268909.8125
84.045097	329520.40625
86.421402	270855.90625
88.040199	86664816.0
96.992699	3088401.0
112.040298	3087154.0
114.019501	11313240.0
115.003502	9534083.0
130.050903	14915990.0
132.030197	1050501.0
148.354996	341246.09375
156.030197	2844415.0
174.040695	13403880.0
201.288803	517616.0
202.873398	516048.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123091
PEPMASS=174.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123091
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123091
SCANS=4384
58.029598	33573040.0
59.013599	9036857.0
67.1698	209417.09375
70.029503	1398649.0
71.013603	5749705.0
72.009102	421893.59375
84.045898	283428.0
88.040199	62780140.0
88.836502	220497.90625
96.987801	213059.0
96.992798	2100323.0
112.040298	2814738.0
114.019501	7529689.0
115.003502	7049723.0
128.767303	236562.09375
130.050903	11259390.0
132.0298	689620.6875
156.030106	2657651.0
174.023804	537588.3125
174.040695	11137660.0
201.284302	311697.59375
202.875702	279688.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123094
PEPMASS=174.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-aspartic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123094
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123094
SCANS=4385
54.136902	174474.40625
58.029499	21241680.0
58.034801	529531.5
59.0135	5500934.0
70.029503	1096958.0
71.013397	3415986.0
78.679001	146720.796875
85.6866	166671.796875
88.040001	41027040.0
96.466499	144469.0
96.992599	1368499.0
112.0401	1731487.0
114.019402	5173063.0
115.003403	3813862.0
130.050797	6772914.0
132.029907	480453.90625
149.887497	158207.296875
152.321793	175583.5
156.029999	1417065.0
173.502594	242225.796875
174.040604	6298934.0
179.411499	169544.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123096
PEPMASS=174.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123096
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123096
SCANS=4386
55.594799	51362.871094
58.029999	265097.6875
59.013699	7365959.0
69.220596	50073.300781
70.0298	561201.125
71.013802	833962.875
72.009102	248328.796875
74.793297	70377.882812
86.024902	71505.703125
88.040298	13826340.0
96.992897	311082.8125
112.040398	2601549.0
114.0196	73332016.0
115.003601	8949465.0
130.050995	28703730.0
132.030396	882891.1875
156.030304	25766880.0
157.014603	72830.757812
174.040695	252075.203125
175.044205	111991.203125
177.512894	49143.140625
186.8116	52177.898438
190.239105	55007.878906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123098
PEPMASS=174.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123098
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123098
SCANS=4387
58.0298	353510.3125
59.013802	11123180.0
70.0298	765376.375
71.013802	1209652.0
71.367699	180858.203125
72.009201	381500.5
88.040298	17424620.0
96.992996	444441.0
112.040497	3236470.0
114.0196	118261104.0
114.356903	217330.796875
115.003601	12775830.0
130.050995	42436100.0
132.030396	1223057.0
156.030304	40135928.0
198.979401	195656.59375
201.071106	305963.1875
201.289093	463451.3125
202.875595	334215.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123101
PEPMASS=174.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123101
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123101
SCANS=4388
53.576698	235309.09375
55.631199	227687.5
59.013802	7652000.0
70.029999	414185.6875
71.013802	1062808.0
82.153999	278762.6875
88.040298	11611080.0
96.993698	257854.0
112.040497	2382015.0
114.0196	78543752.0
115.003601	7942910.0
130.050995	27377120.0
132.030197	791218.6875
156.030304	24799740.0
173.485596	369111.6875
201.290695	509213.6875
202.871307	527651.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123103
PEPMASS=174.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123103
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123103
SCANS=4389
58.029701	252640.0
59.013802	3754076.0
70.0298	262520.1875
71.013603	303065.59375
74.466698	179985.90625
88.040398	6457346.0
93.814499	189515.796875
112.040497	984582.0
114.019699	41883820.0
115.003601	4774397.0
115.013	196517.5
130.051102	14436920.0
132.030594	442043.3125
148.113098	179688.40625
156.030396	14290120.0
173.485703	187589.0
194.896606	170162.796875
199.489105	212761.90625
201.070801	219835.09375
201.289001	341977.5
202.872604	354562.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123106
PEPMASS=174.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-aspartic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123106
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123106
SCANS=4390
58.029999	120096.0
59.013802	1552989.0
70.0299	139992.0
71.014099	144482.703125
88.040298	2440344.0
96.993202	127452.898438
112.040398	492957.8125
114.019699	17615870.0
115.003601	1863130.0
118.2575	80841.867188
130.051102	6440055.0
132.030197	234708.5
156.030304	5843503.0
195.483398	82629.023438
201.290497	192764.90625
202.871994	202254.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123108
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucono-delta-lactone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
INCHIAUX=PHOQVHQSTUBQQK-SQOUGZDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123108
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123108
SCANS=4391
51.024101	7780.459961
53.003101	7642.75
53.005501	4142.339844
55.0186	25006.919922
56.168301	3268.389893
57.034302	265648.40625
57.037899	65011.730469
57.0397	10662.009766
59.013599	252450.40625
59.0173	59043.089844
59.019299	12446.269531
59.730701	3333.469971
68.997902	14173.139648
69.034599	6942.089844
71.008698	19205.0
71.013496	498968.8125
71.018501	94451.023438
71.021103	16328.389648
72.993301	6417.149902
75.0084	75579.117188
75.013901	14328.209961
83.013802	11377.44043
83.019096	3900.860107
84.021698	8305.839844
85.029198	130547.703125
85.035599	19999.5
87.0084	14558.94043
89.024101	15840.269531
97.029701	6702.149902
99.0084	477909.0
99.016602	59218.039062
99.020302	17029.259766
101.024498	5569.879883
106.348396	3492.580078
111.0093	6269.779785
129.019104	445886.0
129.031097	37303.460938
129.036102	15080.950195
139.281097	3958.209961
141.019699	6894.290039
159.030106	4924.109863
164.323196	3682.889893
177.040894	6837.689941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123110
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucono-delta-lactone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
INCHIAUX=PHOQVHQSTUBQQK-SQOUGZDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123110
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123110
SCANS=4392
50.7388	12294.349609
55.0187	35202.210938
55.021599	20579.589844
57.034302	280942.90625
57.037899	71991.898438
58.641701	13068.629883
59.013599	282847.3125
59.0173	63527.851562
68.998398	20009.390625
71.013603	497706.5
71.018501	94875.726562
72.981201	12633.5
75.008598	82960.851562
83.014099	21409.130859
85.029198	117181.203125
85.035599	32528.380859
85.043098	12283.889648
87.009003	14564.790039
89.024498	31852.609375
99.008499	580388.875
99.016602	68115.59375
101.457497	12336.959961
108.130302	14678.25
115.844498	12981.990234
123.217697	15605.980469
129.019104	510930.8125
129.031296	43328.289062
161.663498	14256.549805
173.006195	12247.769531
173.518707	38875.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123113
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucono-delta-lactone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
INCHIAUX=PHOQVHQSTUBQQK-SQOUGZDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123113
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123113
SCANS=4393
55.018902	14721.889648
55.0215	12201.639648
57.034302	180525.0
57.037899	42846.730469
57.887901	7739.240234
59.013599	155991.09375
59.0173	32895.070312
65.5233	7417.779785
71.013603	296002.0
71.0186	54592.71875
75.008499	45749.25
77.617897	9253.429688
82.458199	8885.429688
85.029198	83372.179688
87.009003	12863.030273
99.008499	306797.6875
99.016602	37608.398438
129.019104	299155.0
131.514099	9026.490234
173.520096	17611.189453
194.263504	8418.44043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123115
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucono-delta-lactone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
INCHIAUX=PHOQVHQSTUBQQK-SQOUGZDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123115
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123115
SCANS=4394
53.609299	7504.779785
54.314999	7924.990234
55.018902	18959.759766
55.633202	8533.980469
57.034302	89144.15625
57.0378	19767.25
59.013599	94031.171875
59.0173	18198.390625
71.013603	142258.5
71.018402	24835.150391
75.008598	25856.619141
76.291901	7573.600098
85.029198	47051.140625
89.024597	9294.19043
99.008499	180388.90625
99.016403	20963.630859
108.5737	7623.189941
129.019104	158295.0
159.028107	8220.530273
173.520599	12390.25
202.101395	366.869995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123117
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucono-delta-lactone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
INCHIAUX=PHOQVHQSTUBQQK-SQOUGZDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123117
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123117
SCANS=4395
51.450699	4482.899902
55.019001	7468.939941
55.021702	5104.379883
57.034401	56490.058594
57.0378	11392.080078
58.199501	4614.040039
59.013599	52901.628906
59.017399	14293.080078
59.332001	4869.939941
69.034103	4168.870117
71.013603	101471.203125
71.0186	19132.230469
75.008598	19471.289062
85.029198	32310.599609
87.566399	4341.060059
89.1362	5263.350098
92.996002	5712.540039
99.008598	104469.796875
99.016403	13693.910156
129.019196	91007.210938
146.357895	4536.959961
173.498093	8668.55957
174.969803	4745.279785
194.164505	4703.009766
202.1017	329.059998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123120
PEPMASS=177.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucono-delta-lactone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
INCHIAUX=PHOQVHQSTUBQQK-SQOUGZDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123120
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123120
SCANS=4396
51.613701	8444.379883
52.381699	8193.730469
57.034599	18576.5
66.324402	8210.730469
75.799797	7462.049805
85.029602	15588.299805
99.009102	14102.519531
118.439598	8123.040039
129.019196	467886.8125
129.031403	40611.011719
159.029907	40116.699219
189.033997	8803.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123122
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucono-delta-lactone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
INCHIAUX=PHOQVHQSTUBQQK-SQOUGZDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123122
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123122
SCANS=4397
57.034401	16202.269531
57.0378	5989.160156
83.619102	3458.719971
85.029099	15331.950195
95.843399	3413.600098
99.009003	6945.430176
113.002403	3635.48999
114.665703	3732.709961
115.542397	3030.350098
129.019104	364836.40625
129.031204	29121.269531
129.036606	9905.19043
159.029694	43428.710938
202.101395	368.329987
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123124
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucono-delta-lactone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
INCHIAUX=PHOQVHQSTUBQQK-SQOUGZDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123124
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123124
SCANS=4398
57.034302	16551.169922
85.029198	19828.769531
95.1493	3961.860107
99.008499	10360.179688
103.489502	4273.870117
129.019196	396106.0
129.031204	31813.759766
129.036194	15175.25
141.019608	3807.22998
159.029694	39938.210938
202.101593	365.079987
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123127
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucono-delta-lactone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
INCHIAUX=PHOQVHQSTUBQQK-SQOUGZDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123127
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123127
SCANS=4399
51.023701	42914.960938
53.002899	24453.589844
55.0186	105884.703125
57.034199	769394.8125
59.0135	686163.8125
59.018799	11690.679688
62.988499	9605.570312
68.997902	26147.380859
69.034203	27928.400391
71.013496	1147177.0
72.992798	14111.110352
73.029198	8807.669922
74.0923	8687.769531
75.0084	203129.5
83.013496	34191.890625
84.021301	19652.429688
85.029099	413322.3125
87.008301	35468.289062
89.024101	112794.296875
92.989601	18971.570312
92.995399	346668.09375
97.0289	10883.230469
98.094803	9092.780273
99.0084	1290571.0
101.0242	17802.470703
111.0084	20023.490234
113.001801	80905.257812
114.678497	9543.530273
117.019302	9675.629883
129.019196	703548.625
136.799301	8538.160156
141.018799	9255.169922
148.7202	9453.030273
159.029297	11821.709961
159.097305	8656.669922
168.282303	9998.540039
177.040497	10852.879883
201.286804	15409.269531
202.875305	18249.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123130
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucono-delta-lactone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
INCHIAUX=PHOQVHQSTUBQQK-SQOUGZDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123130
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123130
SCANS=4400
51.023602	44902.570312
53.002899	24090.470703
55.0186	92329.726562
56.997898	8862.599609
57.034199	799383.5
57.702702	8552.129883
59.0135	722477.6875
62.988499	12257.219727
67.018997	8607.669922
68.997803	25614.019531
69.034302	23609.169922
71.013496	1220428.0
72.992897	10866.589844
75.0084	222188.203125
83.013496	34551.070312
84.021301	23232.910156
85.029099	457482.40625
87.008598	32787.191406
89.024002	124521.898438
92.995399	324839.5
97.0289	22791.460938
99.008301	1329641.0
101.023804	11997.639648
111.008598	24309.310547
113.001602	97404.109375
113.023903	12749.790039
129.019196	819688.0
141.018997	14841.780273
159.029999	11964.830078
177.039902	14721.330078
201.070801	17278.150391
201.289307	20528.470703
202.872498	16725.939453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123132
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucono-delta-lactone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
INCHIAUX=PHOQVHQSTUBQQK-SQOUGZDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123132
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123132
SCANS=4401
51.023701	39777.71875
53.002998	23786.210938
55.0186	104422.398438
56.998001	16362.730469
57.034199	794349.0
59.0135	734340.1875
62.9884	14891.769531
64.680901	8417.540039
68.997902	37141.351562
69.034203	24151.339844
71.013496	1184791.0
72.992699	14321.69043
75.0084	218804.59375
83.013397	31090.109375
84.021301	17816.339844
85.029099	402401.8125
87.008301	26660.339844
89.024002	118257.0
92.9953	339163.3125
97.0289	19003.439453
97.470001	8268.509766
99.008301	1314958.0
101.024101	13261.219727
111.008598	18539.769531
113.001801	94473.078125
129.019196	760777.6875
142.3414	10200.549805
159.029007	10921.160156
177.040207	15402.860352
201.071106	14615.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123134
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucono-delta-lactone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
INCHIAUX=PHOQVHQSTUBQQK-SQOUGZDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123134
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123134
SCANS=4402
51.023602	43741.570312
53.003101	20311.380859
55.0186	94551.96875
55.106998	8796.179688
57.034199	814435.3125
59.0135	779588.875
59.018799	22574.130859
62.9884	15126.889648
68.997803	42999.0
69.034203	29577.019531
71.013496	1208701.0
75.0084	236021.796875
75.239502	8993.820312
83.013397	36161.269531
83.138	10001.240234
84.021301	19301.839844
85.029099	406909.40625
87.008301	34952.320312
89.019501	9000.5
89.024002	111209.796875
92.995399	310629.0
97.029099	12124.040039
98.165497	8623.30957
99.008301	1296783.0
101.023804	12893.480469
111.008698	18651.630859
113.001701	83529.171875
129.019196	751400.1875
151.551804	9764.240234
155.468597	11096.530273
177.0401	11965.879883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123136
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucono-delta-lactone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
INCHIAUX=PHOQVHQSTUBQQK-SQOUGZDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123136
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123136
SCANS=4403
51.023602	50448.441406
52.729	7879.47998
53.002899	24652.339844
53.413101	7726.640137
55.0186	100302.703125
56.998199	8645.070312
57.034199	808079.0
58.179501	6985.680176
59.0135	719026.1875
62.589001	7650.910156
62.988602	10896.299805
68.997902	35541.878906
69.034203	26543.449219
71.013496	1110659.0
72.737198	7296.490234
75.0084	221046.40625
77.030098	8091.97998
83.013603	39827.238281
84.0215	20297.869141
85.029099	416460.09375
87.0084	31456.380859
89.024101	116325.601562
92.995399	324051.3125
97.028999	18032.199219
99.008301	1259057.0
111.008598	22680.5
113.001801	83271.773438
113.023903	11885.240234
129.019196	755526.625
151.191605	9263.990234
177.040298	23182.210938
178.788605	8205.410156
201.071304	10954.759766
201.289505	29659.480469
202.872498	28493.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123138
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucono-delta-lactone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
INCHIAUX=PHOQVHQSTUBQQK-SQOUGZDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123138
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123138
SCANS=4404
53.410099	75854.671875
55.778198	81345.960938
56.150002	69869.617188
56.205002	81059.640625
57.034901	84015.9375
75.486603	73047.507812
85.029503	403022.1875
89.024696	123973.5
99.008698	794724.8125
111.008797	158523.09375
129.019394	26604920.0
134.510406	79078.359375
141.019104	210640.296875
156.988205	84626.1875
159.029999	4741708.0
167.953995	83177.71875
201.0728	92424.09375
201.290604	231339.703125
202.871796	129533.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123141
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucono-delta-lactone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
INCHIAUX=PHOQVHQSTUBQQK-SQOUGZDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123141
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123141
SCANS=4405
57.034401	234960.09375
62.3251	74480.882812
72.213799	80331.828125
80.140404	72812.273438
85.029404	466504.59375
87.008904	99592.28125
99.008598	871427.875
99.2351	73797.546875
107.779701	90573.929688
109.699402	71667.273438
111.008904	220931.296875
129.019394	27157690.0
141.019394	171007.90625
151.310104	76306.609375
159.029999	5317779.0
162.354004	74270.8125
201.071396	96704.851562
201.288193	244782.703125
202.874603	255673.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123143
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucono-delta-lactone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
INCHIAUX=PHOQVHQSTUBQQK-SQOUGZDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123143
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123143
SCANS=4406
51.341099	88550.859375
57.076401	100520.703125
59.1227	95321.453125
60.034199	93263.3125
64.170502	94957.429688
85.029297	464782.8125
89.024902	91765.640625
99.0084	866658.125
103.304497	86854.921875
109.816902	87068.28125
111.009003	217000.296875
122.792099	95690.523438
129.019302	24030260.0
141.019501	154748.5
159.029907	4846643.0
193.922607	103018.898438
201.070206	116726.796875
201.291504	208888.0
202.870804	199017.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123145
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucono-delta-lactone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
INCHIAUX=PHOQVHQSTUBQQK-SQOUGZDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123145
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123145
SCANS=4407
57.0345	117877.101562
69.006699	72656.828125
85.029404	403216.59375
99.008598	608071.625
107.528297	73622.789062
111.008698	187201.40625
129.019394	17691000.0
138.033295	88666.203125
159.030106	3224050.0
159.045197	159286.203125
201.071396	95994.90625
201.289001	148592.796875
202.873505	199402.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123147
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucono-delta-lactone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
INCHIAUX=PHOQVHQSTUBQQK-SQOUGZDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123147
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123147
SCANS=4408
58.0564	59636.679688
85.029297	244712.09375
99.008499	520801.3125
111.008698	119135.0
129.019302	12706940.0
133.007095	79165.25
159.029907	2544053.0
199.117798	64636.558594
201.070496	93495.492188
201.289902	126610.796875
202.872192	152188.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123149
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Mannitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-KVTDHHQDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123149
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123149
SCANS=4409
55.0187	99251.820312
55.021999	25236.589844
57.034401	31483.720703
57.0378	12533.709961
59.013599	546855.625
59.017399	128884.601562
69.034698	12750.480469
69.038498	8223.540039
71.013603	492396.1875
71.0186	89114.929688
73.029198	69499.273438
73.034103	12036.910156
83.013702	36791.648438
83.579102	9125.889648
85.029297	76204.109375
85.035599	19691.789062
89.0242	142727.09375
89.030899	19635.460938
97.0298	15768.580078
101.0242	298992.1875
101.032501	32401.949219
113.0243	23190.800781
119.034599	24839.929688
131.034805	28113.460938
133.944794	8473.160156
163.061096	99640.992188
181.071701	510421.8125
181.090698	26384.0
202.101395	299.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123152
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Mannitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-KVTDHHQDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123152
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123152
SCANS=4410
55.0187	65742.773438
57.034401	26742.910156
59.013599	572052.3125
59.017399	135266.203125
59.019402	21372.369141
69.034698	16101.540039
70.124603	7953.970215
71.013603	492219.59375
71.0186	91994.726562
73.029297	82692.671875
83.013496	39811.78125
85.029198	75509.351562
85.0355	20076.210938
89.0242	154728.5
89.030899	15886.769531
97.029701	16337.549805
101.0242	334600.40625
101.0326	42828.820312
103.673103	8965.160156
103.912697	7656.680176
113.0242	33462.289062
119.034897	31137.439453
131.035294	13887.360352
146.220993	15873.919922
146.241394	11605.349609
149.045593	8341.299805
163.061096	111567.0
181.071793	541955.8125
181.091507	31625.689453
199.882599	10884.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123154
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Mannitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-KVTDHHQDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123154
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123154
SCANS=4411
55.0187	52938.199219
55.021999	18679.609375
57.0345	19340.320312
57.0373	9284.860352
59.013599	381594.59375
59.017399	93209.390625
61.9305	7996.660156
65.332298	7992.120117
66.5504	7842.069824
69.034798	9918.259766
71.013603	364049.0
71.0186	67534.03125
73.029297	48371.589844
73.034203	19209.810547
83.013496	31379.75
83.018799	13404.879883
85.029297	48635.410156
89.0242	113526.601562
89.0308	13422.549805
101.0242	199883.796875
101.032402	19284.419922
113.024101	30477.650391
119.0355	19783.589844
131.035995	16327.099609
163.061203	83150.523438
181.071701	370613.5
181.090805	18939.390625
188.507797	9185.419922
202.101593	302.690002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123156
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Mannitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-KVTDHHQDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123156
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123156
SCANS=4412
50.616699	7883.200195
55.0187	33487.929688
55.734402	7424.819824
57.0345	12867.80957
59.013599	254863.0
59.0173	62016.519531
70.220398	7009.560059
71.013603	200650.40625
71.0186	38074.070312
73.029198	26926.740234
83.014198	16170.179688
85.029198	36284.648438
89.024101	73870.859375
89.030899	13467.629883
92.993599	10352.589844
96.302597	7510.870117
96.467598	7916.709961
97.0299	10491.320312
101.024101	134579.59375
101.032204	12798.80957
113.024498	13774.790039
119.034798	13688.599609
139.432495	8145.709961
146.2173	10104.230469
146.236893	12609.240234
163.061203	52536.75
173.517593	10668.570312
181.071793	235375.09375
181.091003	16735.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123159
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Mannitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-KVTDHHQDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123159
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123159
SCANS=4413
51.129799	6044.189941
55.0187	16312.889648
56.105801	5767.290039
59.013599	124354.796875
59.017399	32110.599609
71.013603	107012.5
71.018501	23336.650391
73.029602	14407.790039
83.014198	9078.040039
85.029297	20737.929688
89.0242	37766.78125
89.930496	5179.060059
90.139397	5585.310059
92.993797	12363.330078
101.0243	63012.621094
101.032204	8598.009766
112.985901	12543.330078
116.169296	5974.720215
118.7295	6109.799805
136.983795	12781.240234
138.972702	6070.669922
146.238098	7984.240234
146.248001	6783.290039
163.060898	22673.890625
169.874496	5919.169922
180.973099	6006.259766
181.071701	115916.203125
202.1017	421.890015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123161
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Mannitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-KVTDHHQDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123161
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123161
SCANS=4414
55.0187	1065889.0
56.997898	28431.380859
57.034302	288008.3125
58.005798	59920.039062
59.013599	6979555.0
69.034302	135039.90625
71.013603	5455933.0
73.029198	1006059.0
83.013603	480386.6875
85.029198	856168.125
89.0242	3515600.0
95.013702	41015.109375
97.029099	204676.0
101.0242	3351680.0
103.039902	89873.59375
108.1147	23517.320312
113.0243	401974.6875
115.039803	144671.296875
119.034698	662670.0
121.050499	30467.740234
131.034897	304048.90625
143.034897	56311.5
149.045303	134592.90625
161.045807	61357.398438
163.061203	806010.8125
173.929703	27870.460938
179.056702	52267.488281
181.071594	3490887.0
201.071503	33225.429688
201.289597	42302.398438
202.872101	58862.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123164
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Mannitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-KVTDHHQDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123164
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123164
SCANS=4415
52.161301	59668.089844
55.0187	1357521.0
55.0219	66922.476562
56.071602	57518.878906
57.034401	303840.90625
59.013599	8560343.0
69.034302	195063.40625
71.013603	6717757.0
73.029297	1266977.0
83.013496	519109.8125
85.029297	1030303.0
89.0242	4247992.0
91.966499	73068.0625
97.028999	266735.3125
101.0242	4187824.0
103.039902	123730.796875
113.024399	475505.09375
115.040298	143328.5
119.034798	648804.875
131.035004	279468.8125
143.034698	65722.453125
149.045502	205389.0
161.045395	106334.398438
163.061203	1036902.0
181.071594	4099229.0
198.126801	63811.691406
201.070297	150390.796875
202.872696	106871.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123166
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Mannitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-KVTDHHQDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123166
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123166
SCANS=4416
55.0187	1155782.0
55.021999	110314.796875
55.023102	55047.410156
55.562599	60611.269531
57.034401	340338.3125
58.440201	56991.621094
59.013599	8319859.0
60.924702	59527.910156
69.034401	170724.40625
71.013603	6486188.0
73.029198	1281940.0
78.691902	63317.550781
83.013702	641718.125
85.024399	69677.632812
85.029198	1166364.0
89.0242	4815403.0
97.029198	236186.09375
101.0242	4370711.0
103.040398	73059.796875
113.0242	426540.40625
115.039703	198481.40625
119.034798	901324.375
131.035004	406531.6875
143.0345	84663.65625
149.045502	198890.90625
161.045807	99438.289062
163.061203	1013883.0
179.055801	84556.1875
181.071594	4595889.0
201.071198	80208.976562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123168
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Mannitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-KVTDHHQDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123168
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123168
SCANS=4417
55.0187	586652.8125
57.0345	156189.90625
59.013599	4170261.0
63.693298	59825.140625
69.034302	79125.046875
71.013603	3235685.0
73.029198	591594.5
83.013603	295616.59375
85.029198	532632.875
89.0242	2135429.0
97.029404	102231.398438
101.0242	1992771.0
106.628197	80749.84375
113.024399	250278.796875
119.034897	382563.8125
131.035004	121220.703125
163.061096	558890.625
181.071701	2334406.0
201.071304	83972.40625
201.287796	201364.203125
202.872498	149859.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123171
PEPMASS=181.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(-)-Mannitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-KVTDHHQDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123171
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123171
SCANS=4418
55.0186	248623.09375
57.034302	66292.132812
59.0135	1932438.0
71.013496	1320392.0
73.029198	215952.0
75.227303	41538.921875
83.013702	110287.101562
85.029198	186739.40625
89.0186	57364.699219
89.024101	897838.5
101.017799	51978.601562
101.024002	747834.875
113.0243	80389.28125
115.039299	42206.839844
119.0345	128262.796875
131.034897	66072.382812
149.044998	53029.390625
163.061203	197803.796875
181.071701	787857.8125
181.155396	43271.0
201.070602	80760.710938
201.289703	137857.296875
202.872894	127181.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123173
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123173
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123173
SCANS=4419
51.056499	67790.492188
53.523399	91294.078125
57.034401	1866305.0
57.037899	415328.6875
59.014	144197.296875
67.0187	877303.125
67.023102	171436.40625
74.652901	78673.21875
82.032799	85987.976562
85.029198	5274682.0
85.035698	805393.125
87.001801	337924.0
87.008499	9853003.0
87.015198	1374548.0
87.018501	383324.8125
91.119598	70636.15625
94.002502	76154.039062
101.450996	70222.046875
111.008598	22134690.0
111.018303	2221500.0
111.022697	758542.875
118.805603	73142.9375
129.019196	1352159.0
130.998199	77619.890625
132.076599	84788.976562
147.029999	185277.296875
154.998596	216033.203125
172.910202	83553.632812
173.009094	346397.1875
173.024597	84413.382812
173.520294	124611.296875
174.880493	77977.757812
191.019608	3325605.0
192.748001	89099.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123176
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123176
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123176
SCANS=4420
53.881599	83917.789062
57.034302	2336939.0
57.037899	505025.6875
57.039799	132021.09375
58.185902	70982.367188
58.3288	70781.0625
59.013802	175796.203125
59.016602	92447.578125
59.338001	80313.59375
60.967899	89985.226562
67.0187	1009302.0
67.023102	190343.90625
72.9655	76716.679688
85.029198	6277969.0
85.035599	864706.8125
85.038696	272159.3125
87.001701	385844.6875
87.008499	11409550.0
87.015198	1618750.0
87.018501	417948.40625
87.062698	79869.632812
90.611801	85387.28125
104.192596	81737.65625
108.784698	85424.617188
111.008499	25324740.0
111.018204	2454103.0
111.022598	918067.0
116.944	77807.789062
129.019104	1557311.0
147.030899	155966.59375
151.196198	72708.773438
154.998703	165270.40625
173.009094	412911.1875
191.019501	4294334.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123178
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123178
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123178
SCANS=4421
54.884499	84454.34375
57.034302	2627167.0
57.037899	626100.0
57.1954	78537.070312
59.013802	212596.90625
59.745701	89313.742188
62.387001	87908.867188
67.0187	1053069.0
67.023102	209990.90625
85.029198	7185198.0
85.035698	1101235.0
85.039101	279048.1875
87.008499	12867550.0
87.015198	1888089.0
87.018501	447499.1875
103.0401	117718.203125
105.203903	86440.40625
106.901199	90927.140625
111.008598	30168130.0
111.018204	3154974.0
111.022697	1015373.0
113.204102	83069.882812
129.019196	2132656.0
130.999207	148365.0
145.734695	90463.03125
147.030396	197745.796875
147.257706	96029.039062
154.998993	202748.59375
173.009003	677829.125
191.019608	5439232.0
191.041	266276.40625
202.101395	326.619995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123180
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123180
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123180
SCANS=4422
57.034302	2252498.0
57.037998	598263.375
59.014	184038.90625
67.0187	830851.3125
67.023201	222608.5
85.029198	6085737.0
85.035698	920251.5
86.888702	100563.796875
87.001801	439458.8125
87.008499	12135520.0
87.015198	1792036.0
87.018501	342092.0
108.441498	106231.296875
111.008598	26631780.0
111.018303	2797014.0
111.022697	804331.3125
129.019196	1758967.0
147.030197	167773.203125
154.999298	183996.203125
173.008499	401280.90625
173.518707	165207.09375
191.019699	4605633.0
202.101501	326.23999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123182
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123182
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123182
SCANS=4423
57.034302	2288149.0
57.037899	554018.3125
59.013901	187277.796875
61.537701	112555.898438
67.0187	907161.0
67.023102	209618.90625
73.885101	102663.296875
74.051804	94867.34375
76.066399	109338.203125
85.029198	5959785.0
85.035698	890752.625
87.008499	11417090.0
87.015198	1661296.0
87.018501	393299.8125
100.419899	106341.5
111.008598	23274700.0
111.018303	2374428.0
111.022697	771295.8125
129.019196	1568491.0
130.998596	162688.90625
147.030502	204539.703125
154.999695	175261.5
173.008896	432901.90625
191.019608	3921163.0
191.050995	167238.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123185
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123185
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123185
SCANS=4424
50.775799	70446.46875
54.432301	71852.453125
55.622898	65425.300781
57.636101	76740.21875
60.816002	87887.023438
62.012798	70628.15625
67.018997	129251.703125
85.029198	425274.3125
87.008499	1542791.0
87.015297	233100.09375
111.008499	49105312.0
111.018204	4967166.0
111.022598	1614467.0
128.348297	72379.273438
129.019196	1415224.0
135.553696	73707.851562
154.9991	142445.203125
173.009003	2790471.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123187
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123187
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123187
SCANS=4425
67.019096	122863.0
85.029198	424261.3125
87.008499	1579007.0
87.0149	208485.703125
110.453598	77353.25
111.008499	49660848.0
111.018204	5037061.0
111.022598	1590526.0
129.019104	1330372.0
154.998795	141600.0
173.009003	2861539.0
173.027405	213292.296875
173.520294	194085.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123190
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123190
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123190
SCANS=4426
54.0909	74863.023438
64.829803	75756.617188
67.019096	152597.0
71.301003	85079.859375
82.301003	78051.070312
85.029198	427882.1875
87.008499	1931600.0
87.015198	282735.40625
107.485397	76079.539062
111.008598	62331832.0
111.018204	6308348.0
111.022598	2086189.0
125.5448	70471.523438
129.019196	1898823.0
138.434296	83561.25
154.999695	133553.59375
173.009094	4884152.0
173.027603	314744.3125
188.222107	84243.492188
202.101303	553.919983
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123192
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123192
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123192
SCANS=4427
53.070202	107423.101562
61.498501	103172.101562
63.957199	99231.726562
67.018898	203498.0
78.9767	103085.0
85.029198	565322.375
87.008499	2009995.0
87.0149	286792.1875
111.008499	68836976.0
111.018204	7012234.0
111.022598	2323133.0
129.019104	1883341.0
154.999207	203805.203125
173.009003	3915784.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123195
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123195
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123195
SCANS=4428
85.029198	362838.3125
87.008598	1047656.0
87.015099	185371.0
88.899597	108285.296875
89.922897	100174.703125
94.148201	120744.203125
111.008598	38577300.0
111.018303	3911293.0
111.022697	1288561.0
129.019196	1014223.0
132.784103	119570.203125
173.009094	2234058.0
202.101807	402.649994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123197
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123197
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123197
SCANS=4429
54.268799	3296.76001
75.738899	3143.949951
85.029099	13522.820312
87.008499	42172.460938
111.008698	1373523.0
111.816498	4198.25
127.0177	8464.740234
129.019302	42134.871094
130.999207	4678.689941
138.126999	3675.75
144.865601	4331.450195
147.0242	7656.529785
151.001205	21122.800781
154.998398	9470.799805
170.987	10499.259766
171.007294	25670.980469
173.009094	327315.90625
191.109207	4772.899902
201.071198	4819.77002
201.286896	6037.899902
202.877304	7476.22998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123200
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123200
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123200
SCANS=4430
56.618698	3246.5
76.922401	3788.360107
77.374397	3966.280029
85.029198	10101.019531
87.008499	37453.46875
89.899498	3486.929932
92.194801	3479.070068
111.008698	1318106.0
116.682999	3741.340088
127.017799	8490.889648
129.019196	50058.121094
130.998596	8081.049805
147.006805	4168.080078
147.023605	7583.120117
151.001495	15208.25
154.997406	9014.0
170.987793	10660.879883
171.007401	23781.730469
173.009094	331538.8125
191.1082	4845.97998
201.071304	5626.879883
201.289307	5902.279785
202.874603	7527.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123202
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123202
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123202
SCANS=4431
50.002701	3490.75
85.029099	14523.490234
87.004303	3155.23999
87.008499	38605.53125
94.055397	4131.350098
111.008698	1313475.0
127.017502	10482.759766
129.019196	31893.800781
130.998795	5303.370117
147.022903	6417.029785
151.001007	17153.800781
154.998093	5706.990234
164.705002	4044.550049
167.427094	3872.370117
170.987793	10662.660156
171.007294	22314.119141
173.009094	315837.8125
191.107803	5135.060059
201.071198	5904.120117
201.287506	4842.609863
202.874893	4586.939941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123204
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123204
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123204
SCANS=4432
52.066799	3743.320068
62.988602	3419.399902
67.742302	3814.939941
78.245399	2994.669922
85.029404	10470.669922
87.008698	37946.988281
111.008904	1314320.0
127.018097	9744.030273
129.019608	38821.339844
130.998795	10817.830078
134.214905	3758.610107
147.023605	8937.860352
147.082993	4410.640137
151.001297	19363.839844
154.998001	7260.609863
170.989395	7000.109863
171.007507	24318.609375
173.009201	310288.5
191.107193	4385.810059
202.871201	4543.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123207
PEPMASS=191.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KRKNYBCHXYNGOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123207
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123207
SCANS=4433
50.600601	3669.51001
50.759701	3391.5
85.029099	13179.30957
87.008499	36465.878906
89.354202	3314.919922
111.008698	1345132.0
127.017601	7711.859863
129.019302	38801.328125
130.999207	6839.850098
147.0233	9225.5
151.001007	20023.990234
154.998398	8927.129883
170.987198	10027.75
171.007294	23786.179688
173.009094	324117.09375
191.107605	4284.75
194.525299	4026.969971
201.070999	6142.600098
201.288895	8360.259766
202.873596	8303.05957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123209
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fructose 6-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123209
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123209
SCANS=4434
55.0187	12434.400391
57.0345	4379.799805
59.013599	32008.509766
59.0173	9784.570312
62.9641	16529.029297
71.013603	130752.398438
71.0186	23111.089844
73.029198	30042.560547
73.034103	5037.5
78.953003	230957.40625
78.958801	6932257.0
78.9645	1120745.0
78.9674	260311.90625
83.013702	11458.830078
87.045197	7425.279785
96.961502	301336.5
96.9692	9273140.0
96.977097	1102064.0
96.980797	348124.6875
101.024101	112893.703125
101.032501	11140.400391
125.024803	6367.049805
131.035706	8268.490234
138.979996	546204.3125
138.993301	40762.550781
138.999496	17691.720703
143.035599	7780.470215
150.979797	19299.689453
161.047195	6745.330078
168.990494	169036.796875
199.001297	39077.320312
204.989502	5965.790039
223.001297	63685.179688
241.013794	7704.029785
259.022491	308695.90625
259.055511	10008.049805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123212
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fructose 6-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123212
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123212
SCANS=4435
51.427299	27280.339844
52.6712	26486.640625
55.0191	57521.648438
55.021702	26080.330078
56.4809	28510.570312
59.013599	101524.601562
60.132198	28213.800781
62.964699	37773.871094
71.013603	430467.8125
71.018402	82662.53125
73.029198	120504.5
78.953102	858486.125
78.958801	22898210.0
78.9646	3865318.0
78.967499	792900.375
83.013802	41820.589844
88.266602	28451.490234
96.961601	1178771.0
96.969299	35993960.0
96.977203	4447491.0
96.980904	1248800.0
101.0242	386456.59375
130.018906	30545.210938
138.980103	2391004.0
138.993301	188581.59375
150.979996	75448.851562
168.990707	986082.0
171.951401	31498.199219
199.001007	196201.59375
223.001404	293675.8125
241.012894	38768.410156
259.022614	1323920.0
259.054504	58221.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123214
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fructose 6-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123214
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123214
SCANS=4436
50.265202	108628.101562
54.3148	106874.296875
57.280899	96161.296875
71.013496	458898.6875
73.029602	173955.09375
78.953102	1057102.0
78.958801	28825310.0
78.9646	4739681.0
78.967499	1044157.0
96.961502	1369455.0
96.969299	43006000.0
96.977203	5232145.0
96.980904	1610970.0
98.720001	107031.0
101.024101	515436.8125
136.306595	117584.5
138.979996	2534993.0
168.990601	1109676.0
173.496704	499167.8125
202.101196	340.890015
223.000793	310975.6875
259.022491	1721565.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123217
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fructose 6-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123217
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123217
SCANS=4437
53.480202	82111.453125
55.546299	75453.90625
59.013901	125046.601562
71.013603	255055.5
73.035301	83511.796875
78.953102	520409.1875
78.958801	15020720.0
78.9646	2441727.0
78.9674	510526.90625
96.961502	767198.8125
96.969299	24420050.0
96.977203	2956662.0
96.980904	858230.875
101.0243	307634.5
138.979996	1604635.0
168.990707	587920.875
173.521103	287037.5
199.002106	111230.898438
202.101501	313.959991
223.001495	213692.0
259.022491	939778.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123219
PEPMASS=259.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fructose 6-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123219
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123219
SCANS=4438
52.320499	44178.359375
65.164497	46816.578125
66.925003	44890.761719
71.013702	218350.0
78.953201	425377.90625
78.958801	11500660.0
78.9646	2118310.0
78.967598	456020.6875
85.831802	51151.339844
96.961601	630677.125
96.969398	17694990.0
96.977203	2447483.0
96.981102	663925.8125
97.521103	49728.058594
101.0242	216735.5
124.478104	47039.75
134.875107	51673.101562
135.514496	47929.148438
138.980103	1132617.0
165.086105	43427.621094
168.990707	472675.90625
172.448593	49358.390625
173.518402	83998.78125
202.101593	358.119995
223.001205	161678.703125
259.022797	657464.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123221
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fructose 6-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123221
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123221
SCANS=4439
70.211998	21184.279297
78.953003	113788.101562
78.958801	3316001.0
78.9646	527031.375
78.967499	104517.203125
87.045097	25118.570312
96.961601	612726.0
96.969299	19408270.0
96.977203	2333956.0
96.980904	689933.8125
101.0243	159689.59375
113.024902	35485.570312
131.035507	47383.828125
138.979996	998873.875
143.034897	63508.53125
150.980103	72764.9375
153.059692	18933.730469
161.045303	319105.1875
168.990707	1471714.0
173.519806	71305.78125
199.001205	394002.59375
202.101501	473.48999
221.5858	23451.259766
223.001297	629998.125
229.011902	65282.339844
241.011795	240661.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123224
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fructose 6-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123224
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123224
SCANS=4440
71.089401	62762.988281
78.958801	1975257.0
78.9646	320613.40625
86.914803	66155.390625
96.9617	349009.8125
96.969398	10966970.0
96.977303	1378000.0
96.981003	404256.5
112.425797	62295.699219
127.697601	68238.242188
132.246307	77630.929688
138.980194	612113.6875
154.585495	62143.300781
161.045807	214195.296875
168.990799	844058.1875
173.5224	157523.296875
196.404694	71603.78125
199.001205	303478.09375
202.101501	800.01001
210.842697	74905.53125
223.001694	360531.3125
241.012497	113345.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123226
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fructose 6-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123226
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123226
SCANS=4441
78.958801	1036131.0
78.9646	168282.796875
96.961601	219392.09375
96.969398	6863972.0
96.977303	838044.3125
96.981003	275400.8125
101.024696	64035.480469
129.301102	26629.449219
138.980103	332184.59375
143.035095	33644.300781
161.045303	101395.101562
168.990707	562579.8125
199.001694	146129.59375
202.101395	866.419983
223.001404	218212.796875
229.0112	30990.279297
241.012497	125116.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123229
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fructose 6-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123229
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123229
SCANS=4442
55.0187	29399.490234
59.013599	58128.128906
61.6115	21960.5
71.013496	244710.5
73.029297	62080.308594
78.765503	32882.941406
78.958702	13946100.0
79.152702	44880.46875
90.7061	25704.599609
95.150597	28290.720703
96.706299	65523.660156
96.969101	21753800.0
97.233101	74766.648438
101.024002	233870.703125
102.098602	24779.880859
138.979904	1270612.0
150.980606	34250.519531
168.990601	822603.625
199.001801	97875.882812
201.288498	89489.15625
202.873596	96983.242188
216.562393	25812.039062
223.001205	175237.09375
223.036896	26129.339844
259.022797	657565.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123231
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fructose 6-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123231
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123231
SCANS=4443
59.013699	65690.789062
65.359596	28549.970703
66.336601	32729.320312
71.013702	310648.90625
73.029404	90346.039062
78.9589	16428060.0
83.450302	26569.259766
87.044502	31320.390625
96.969398	23367890.0
97.050797	29152.759766
101.0242	254886.0
138.980103	1345758.0
150.980392	53415.558594
155.151993	28100.919922
168.990799	843194.8125
169.007004	40886.488281
188.062897	29755.449219
199.001297	131392.40625
201.289093	29745.970703
223.0009	158201.203125
246.586304	33150.808594
259.0224	603534.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123233
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fructose 6-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123233
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123233
SCANS=4444
52.4324	28165.099609
55.0186	33368.050781
59.013599	59166.441406
71.013702	232203.59375
73.029404	78621.640625
78.7658	28173.609375
78.9589	14873860.0
81.177498	29037.880859
96.706497	34488.089844
96.969299	22309440.0
97.029404	39697.269531
97.233704	32076.890625
101.0242	275862.59375
138.979996	1191981.0
139.501602	26134.119141
140.285706	30739.669922
168.990799	887785.375
192.288803	31805.400391
199.001907	103007.796875
201.288803	67872.65625
202.8741	67510.648438
223.001297	171254.0
259.0224	636857.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123236
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fructose 6-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123236
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123236
SCANS=4445
50.4142	33199.660156
53.124001	40253.839844
55.0187	30707.310547
59.0135	99880.007812
63.375198	32863.148438
71.013496	263321.8125
73.029099	57250.800781
77.202499	30566.060547
78.958702	13876160.0
96.969101	21931080.0
100.785599	29812.740234
101.024002	228349.5
105.764801	32565.400391
138.979904	1239406.0
150.980698	75048.539062
168.990601	873318.875
173.923096	39002.589844
181.266998	29661.460938
187.594193	31756.529297
199.001404	94819.070312
200.783493	32773.019531
201.070999	41911.039062
201.290695	45325.070312
202.870895	41389.570312
204.990997	32158.470703
210.634796	28972.369141
214.475403	34287.78125
218.262604	29432.699219
223.001694	162691.90625
259.022705	626005.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123238
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fructose 6-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123238
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123238
SCANS=4446
55.018398	36712.449219
59.013599	54161.210938
59.408199	24584.589844
71.013496	246823.40625
73.029404	48335.828125
78.958702	12133750.0
91.3955	28985.269531
96.706398	35786.179688
96.969101	18372790.0
101.023903	276139.0
138.979904	1055081.0
144.401703	33467.449219
168.990707	740961.0
199.001999	80803.203125
201.288406	56104.820312
202.874207	66030.9375
223.001099	136136.59375
259.022614	520489.0
262.928314	32011.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123241
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fructose 6-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123241
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123241
SCANS=4447
78.959	2538043.0
96.969498	16914930.0
101.0243	117360.898438
103.800903	18134.429688
138.980194	772444.6875
143.035004	47594.621094
150.980103	29509.199219
161.0457	285937.5
168.990799	2625217.0
173.485703	34569.039062
195.006195	25298.210938
199.001495	407273.59375
201.070297	42638.109375
201.289398	49749.339844
202.872696	51290.710938
207.352097	22656.820312
223.001205	564561.5
229.011795	45508.5
241.011505	272024.59375
241.036301	32958.78125
251.372696	20649.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123244
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fructose 6-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123244
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123244
SCANS=4448
72.922203	35161.441406
78.9589	2371695.0
80.403702	33502.859375
96.969299	15779000.0
100.922897	31882.330078
101.0243	105664.5
131.035507	45607.570312
134.721695	36563.421875
135.108597	29402.089844
138.969604	61285.761719
138.979996	665028.5
143.035294	64229.628906
161.045502	305122.8125
168.990707	2373113.0
199.001404	296055.6875
201.070206	57487.78125
201.289398	64437.121094
202.872498	63802.679688
223.001099	508705.59375
229.008102	43701.710938
241.011703	239975.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123246
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fructose 6-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123246
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123246
SCANS=4449
78.9589	1872443.0
96.969299	13108700.0
101.0243	114160.703125
131.112396	30423.150391
138.980103	608387.6875
143.0336	35687.878906
161.045502	246213.90625
168.990707	1906199.0
173.484894	65813.15625
182.331497	29284.039062
199.001495	287558.8125
201.070496	56055.550781
201.289993	105266.398438
202.872406	122191.0
223.001297	427691.6875
229.013	49219.589844
241.011902	207775.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123248
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fructose 6-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123248
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123248
SCANS=4450
78.959	1460282.0
81.442902	24732.939453
95.647797	25154.359375
96.969498	10033730.0
101.0243	83255.007812
138.980194	482852.59375
143.033905	35705.269531
161.045807	185354.0
168.990799	1574586.0
173.485901	44164.648438
199.001495	231613.09375
201.070602	46284.089844
201.289597	99851.539062
202.872406	103347.398438
223.001099	337834.5
229.010406	24518.050781
241.011505	152897.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123251
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fructose 6-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
INCHIAUX=GSXOAOHZAIYLCY-HSUXUTPPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123251
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123251
SCANS=4451
69.602303	19665.929688
78.959	1005263.0
82.270401	21364.939453
94.6073	21010.740234
96.969398	7208749.0
101.0243	47767.75
128.671204	20651.990234
138.969193	32756.939453
138.980103	350957.1875
161.0457	129613.5
168.990799	1057434.0
176.565399	24154.970703
185.992798	20040.929688
199.001495	130453.296875
201.071503	41635.050781
201.289398	39022.628906
202.872803	47166.449219
223.001099	224734.59375
241.012207	122437.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123253
PEPMASS=105.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Glyceric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)O)O
INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1
INCHIAUX=RBNPOMFGQQGHHO-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123253
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123253
SCANS=4452
56.997898	184199.90625
57.001598	44230.519531
59.010101	59548.5
59.013599	1342470.0
59.0173	329045.0
59.019299	51530.0
72.992798	450338.3125
72.998001	82517.898438
73.000603	12274.549805
75.003197	119025.101562
75.0084	3162900.0
75.013802	563589.8125
75.016502	108135.296875
79.730904	7910.069824
89.303703	8925.730469
95.205299	9031.650391
103.003304	43747.21875
105.0103	295252.1875
105.018997	8533989.0
105.027901	972205.125
105.031898	306294.8125
106.211899	8008.850098
128.832001	9285.19043
135.321701	8902.419922
173.498901	21572.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123255
PEPMASS=105.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Glyceric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)O)O
INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1
INCHIAUX=RBNPOMFGQQGHHO-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123255
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123255
SCANS=4453
53.290501	29081.390625
55.527401	27289.070312
56.998001	167482.90625
57.0014	70953.203125
59.013599	1522400.0
59.017399	374782.8125
72.992897	472060.8125
72.997902	77352.890625
75.003304	149842.5
75.008499	3469851.0
75.013901	617740.6875
75.016602	136651.09375
76.917	33427.050781
82.196404	30558.789062
87.432999	28879.570312
105.019096	10267560.0
105.028	1168728.0
105.031998	363351.3125
131.005402	29290.490234
131.821503	31790.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123258
PEPMASS=105.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Glyceric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)O)O
INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1
INCHIAUX=RBNPOMFGQQGHHO-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123258
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123258
SCANS=4454
52.071999	31645.710938
56.9981	64150.269531
59.013599	1032660.0
59.017399	245154.40625
72.992798	303850.90625
75.008499	2076717.0
75.013901	388771.3125
80.567299	29746.75
86.220596	28544.669922
90.838699	30643.230469
103.003998	57490.660156
105.019096	6300590.0
105.027901	729302.625
105.031998	224975.5
173.520401	57269.761719
195.557602	30398.800781
202.1017	428.929993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123260
PEPMASS=105.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Glyceric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)O)O
INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1
INCHIAUX=RBNPOMFGQQGHHO-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123260
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123260
SCANS=4455
56.997898	59166.160156
57.001301	25646.689453
59.013599	440843.3125
59.017399	101899.703125
71.516098	15899.049805
72.992798	144248.59375
75.008499	916660.8125
75.013901	154883.40625
103.003899	18379.980469
105.019096	2581573.0
105.027901	279792.0
105.031898	94509.351562
115.397102	16158.769531
156.280502	17314.740234
177.348206	18245.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123263
PEPMASS=105.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Glyceric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)O)O
INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1
INCHIAUX=RBNPOMFGQQGHHO-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123263
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123263
SCANS=4456
56.9981	13128.400391
57.000801	7771.109863
57.973301	5946.359863
58.9622	5950.120117
59.013599	208505.90625
59.017399	47633.191406
72.992798	73024.460938
72.998001	12823.730469
75.008499	479501.40625
75.013901	81743.40625
77.395897	5708.910156
103.004204	7966.640137
105.0103	39880.078125
105.019096	1291298.0
105.028	141786.40625
105.031998	46421.628906
110.244301	5932.560059
157.389099	5661.640137
173.521393	12346.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123265
PEPMASS=105.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Glyceric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)O)O
INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1
INCHIAUX=RBNPOMFGQQGHHO-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123265
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123265
SCANS=4457
56.997898	28303.0
59.0135	1117179.0
59.019001	40647.121094
72.992798	53080.398438
75.0084	480782.40625
75.016098	11831.910156
89.703903	3439.169922
91.983704	3464.100098
97.009003	3387.889893
103.003899	5023.27002
104.723503	3670.159912
105.019096	937395.5
201.287796	11971.509766
202.873901	11202.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123267
PEPMASS=105.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Glyceric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)O)O
INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1
INCHIAUX=RBNPOMFGQQGHHO-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123267
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123267
SCANS=4458
56.997898	28152.179688
59.0135	1187826.0
59.018799	35550.289062
72.992798	51842.929688
73.958603	4526.419922
75.0084	454521.1875
103.003502	8893.169922
105.019096	931994.5
173.483902	4304.350098
201.290604	7258.350098
202.871002	7250.220215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123269
PEPMASS=105.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Glyceric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)O)O
INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1
INCHIAUX=RBNPOMFGQQGHHO-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123269
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123269
SCANS=4459
56.997799	23431.449219
59.0135	1073888.0
59.017101	33440.0
72.992798	42258.621094
75.0084	381552.40625
75.015602	6944.689941
103.003601	4862.649902
105.019096	725810.6875
141.559692	4232.259766
173.485901	7714.399902
201.289902	6832.370117
202.873001	4656.029785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123272
PEPMASS=105.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Glyceric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)O)O
INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1
INCHIAUX=RBNPOMFGQQGHHO-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123272
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123272
SCANS=4460
56.997799	23608.009766
59.0135	1176367.0
72.992798	34945.410156
75.0084	402088.09375
75.0158	7233.439941
103.003197	5498.390137
105.018997	736879.6875
110.6931	3555.52002
121.217903	3739.610107
173.501694	3955.639893
201.287598	4720.97998
202.874496	6017.470215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123274
PEPMASS=105.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Glyceric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)O)O
INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1
INCHIAUX=RBNPOMFGQQGHHO-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123274
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123274
SCANS=4461
56.997799	22711.539062
59.0135	1088007.0
72.992699	32316.779297
75.0084	332671.1875
75.0158	8397.709961
95.267403	3346.889893
103.003197	3966.26001
105.019096	646655.1875
201.287704	7557.640137
202.873901	10536.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123277
PEPMASS=105.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Glyceric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)O)O
INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1
INCHIAUX=RBNPOMFGQQGHHO-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123277
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123277
SCANS=4462
50.708698	16478.75
51.509499	14353.379883
51.5233	14721.200195
56.9981	32420.240234
59.013699	492607.8125
61.672699	16376.709961
64.9786	16439.320312
65.379402	16105.580078
66.904602	14775.929688
72.992897	45965.820312
75.008598	631489.375
98.954697	18437.820312
107.048401	15422.969727
201.070496	32514.980469
201.288406	91824.203125
202.873505	86232.328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123279
PEPMASS=105.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Glyceric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](C(=O)O)O)O
INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1
INCHIAUX=RBNPOMFGQQGHHO-UWTATZPHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123279
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123279
SCANS=4463
56.9977	27476.060547
59.0135	355711.09375
69.238602	21496.359375
72.992599	29284.699219
75.004204	23418.400391
75.0084	416283.5
85.132301	19824.029297
87.119797	21349.25
122.069801	24007.869141
201.071106	25801.410156
201.289993	64888.828125
202.872192	57731.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123281
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Asparagine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123281
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123281
SCANS=4464
52.019402	11750.019531
55.649899	8532.75
58.029598	289214.09375
58.033298	66174.789062
63.398602	7051.879883
69.843597	7611.759766
70.025002	25432.699219
70.029602	735953.375
70.0345	144532.59375
70.037003	22685.050781
71.013603	51226.929688
71.024902	218278.59375
71.0299	40725.128906
72.008797	428426.8125
72.013901	79071.78125
72.016602	16530.910156
87.056503	13744.219727
87.410301	7688.279785
88.863503	7450.709961
88.9319	7062.830078
95.024902	355234.6875
95.032501	46139.148438
96.008797	44877.820312
109.457199	9040.469727
111.019997	7650.399902
113.035599	1347202.0
113.045403	128978.796875
113.049698	51932.398438
114.019501	1772054.0
114.029404	175943.90625
114.033997	62383.878906
130.042007	7302.879883
131.046097	616512.8125
131.058304	46675.441406
131.063507	22259.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123284
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Asparagine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123284
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123284
SCANS=4465
58.029598	193879.5
58.033199	43593.828125
68.852898	16062.429688
70.029602	463003.5
70.0345	78323.882812
70.036903	20325.380859
71.013603	41484.140625
71.024902	121975.101562
72.008797	255935.90625
72.013802	45182.898438
74.3675	12087.75
74.512497	17493.619141
79.605904	13711.419922
80.319603	14490.610352
95.024902	218218.90625
96.009499	24611.439453
113.035599	884098.625
113.045403	79550.539062
114.019501	1083384.0
114.029404	98583.710938
131.046097	367491.8125
151.4328	14407.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123286
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Asparagine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123286
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123286
SCANS=4466
52.018902	7507.439941
58.029499	329723.0
70.029503	828561.6875
70.0364	21897.859375
70.143501	5412.149902
71.013496	67690.78125
71.024696	232130.296875
72.008698	446168.5
72.405403	5140.950195
77.358704	5722.930176
85.040298	13014.429688
87.056	15726.040039
95.024597	377320.6875
96.008698	35189.78125
113.0354	1221060.0
114.019302	1533214.0
131.046005	369349.6875
131.062805	7800.310059
140.787994	6640.399902
146.423096	5291.790039
152.054901	6047.089844
173.502106	6087.399902
197.912292	7055.569824
201.289398	20896.080078
202.871902	17566.720703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123289
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Asparagine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123289
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123289
SCANS=4467
50.040298	5774.709961
50.530499	6011.240234
52.018902	14075.099609
54.8078	5528.319824
58.029499	312589.5
67.926498	5373.379883
70.029503	846741.875
71.013496	68046.34375
71.024696	247701.203125
71.598801	5369.640137
72.008698	475231.6875
85.040298	9060.30957
86.024399	7481.069824
87.056	13361.240234
94.1632	5648.180176
94.431099	8052.77002
95.024597	388927.8125
96.008698	45489.289062
103.3927	6377.72998
113.0354	1245956.0
114.019302	1629175.0
131.046005	420301.5
202.871704	8361.360352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123291
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Asparagine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123291
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123291
SCANS=4468
52.019001	8633.629883
54.7402	7401.859863
58.029499	314213.0
65.296097	6168.120117
67.659302	5650.220215
70.029503	803021.1875
71.013397	58724.539062
71.024696	232896.703125
72.008797	450327.8125
85.040497	10291.530273
86.0243	7129.830078
86.061096	5841.919922
87.055702	7751.529785
87.5905	6340.799805
95.024597	335974.1875
96.008598	33266.429688
97.016296	9664.459961
99.253197	6422.390137
113.0354	1160641.0
114.019402	1551043.0
131.046097	383201.5
135.633606	8110.930176
140.002197	6376.830078
151.4328	6492.149902
173.247498	7137.029785
185.096893	7920.140137
201.070999	8321.209961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123293
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Asparagine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123293
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123293
SCANS=4469
52.019001	10077.799805
58.029499	309493.59375
58.8274	7157.910156
70.029404	809816.3125
70.036301	22888.359375
71.013496	68937.757812
71.024696	242140.0
72.008698	477271.1875
73.8927	7053.069824
74.345001	6317.149902
85.040497	13538.540039
87.044998	10210.75
87.056099	6887.109863
87.214203	6020.419922
95.024597	386261.0
96.008499	44073.890625
97.016098	6974.669922
112.190498	6481.740234
113.035301	1180622.0
114.019302	1613414.0
131.046005	394157.90625
131.062805	9005.540039
131.082596	9856.969727
145.107101	6537.140137
201.070099	8006.430176
201.2883	7895.080078
202.872696	8144.689941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123296
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Asparagine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123296
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123296
SCANS=4470
52.019001	8498.629883
54.196701	5254.950195
58.029499	313487.59375
70.029503	869237.6875
71.013496	67808.789062
71.024696	242637.703125
72.008797	448992.59375
78.142097	6450.22998
85.040497	9059.540039
87.055801	8242.69043
95.024696	384202.6875
96.008598	38717.179688
113.0354	1266276.0
114.019402	1651830.0
131.046097	401891.59375
131.082397	94615.96875
201.070801	11520.790039
201.289001	9807.389648
202.871399	9923.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123298
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Asparagine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123298
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123298
SCANS=4471
58.1968	3272.159912
61.155602	3480.639893
62.676399	3271.47998
71.024597	11829.429688
72.008904	9030.959961
87.044601	4226.359863
87.367203	3700.129883
89.391899	3476.320068
95.024597	92770.507812
111.019699	8134.149902
112.706299	4718.810059
113.035301	6024970.0
113.3657	4690.279785
114.019302	627766.0
132.148102	4132.990234
201.292801	5816.850098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123300
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Asparagine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123300
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123300
SCANS=4472
50.973801	7208.189941
58.9561	6519.189941
71.024803	17849.220703
72.008797	15092.679688
87.044502	8784.230469
95.018501	8580.169922
95.024597	105641.898438
111.019997	10413.080078
111.144096	7760.959961
112.704903	13537.269531
113.035301	6655797.0
113.366898	14972.169922
114.019302	640897.125
201.2892	18923.880859
202.872101	12882.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123303
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Asparagine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123303
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123303
SCANS=4473
57.771099	6414.410156
66.638	6263.970215
71.024902	11790.849609
72.008698	8261.120117
95.024597	104072.796875
113.035301	6024829.0
114.019302	590794.3125
114.029099	13057.070312
168.235001	6455.47998
201.069794	7462.310059
201.290802	10486.389648
202.871094	10144.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123305
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Asparagine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123305
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123305
SCANS=4474
69.025101	5390.529785
71.024902	11216.509766
71.763603	7119.509766
75.621803	6316.660156
78.595703	6877.990234
86.046402	6112.950195
87.044601	7217.109863
95.024597	84708.726562
113.0354	6089127.0
114.019302	595758.625
114.027702	6467.25
114.029297	9841.240234
140.646194	6841.890137
144.129807	6949.629883
207.1035	6744.27002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123307
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Asparagine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)C(=O)N
INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123307
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123307
SCANS=4475
50.680302	7225.149902
57.2826	7654.009766
60.2076	6943.580078
65.307503	6087.209961
71.024696	9556.570312
72.009102	9114.80957
73.2966	6998.689941
73.868301	7284.700195
81.3424	6821.350098
83.061203	12887.070312
85.0765	20454.419922
87.044502	10144.820312
95.024498	78561.953125
96.038902	7847.339844
103.629997	6073.060059
112.705002	10863.179688
113.035301	4825263.0
113.366699	10083.900391
114.019302	475832.8125
153.619995	7679.450195
201.288895	24102.009766
202.873093	22010.880859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123309
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Xylose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C=O)O)O)O)O
INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1
INCHIAUX=PYMYPHUHKUWMLA-VPENINKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123309
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123309
SCANS=4476
52.019402	11750.019531
55.649899	8532.75
58.029598	289214.09375
58.033298	66174.789062
63.398602	7051.879883
69.843597	7611.759766
70.025002	25432.699219
70.029602	735953.375
70.0345	144532.59375
70.037003	22685.050781
71.013603	51226.929688
71.024902	218278.59375
71.0299	40725.128906
72.008797	428426.8125
72.013901	79071.78125
72.016602	16530.910156
87.056503	13744.219727
87.410301	7688.279785
88.863503	7450.709961
88.9319	7062.830078
95.024902	355234.6875
95.032501	46139.148438
96.008797	44877.820312
109.457199	9040.469727
111.019997	7650.399902
113.035599	1347202.0
113.045403	128978.796875
113.049698	51932.398438
114.019501	1772054.0
114.029404	175943.90625
114.033997	62383.878906
130.042007	7302.879883
131.046097	616512.8125
131.058304	46675.441406
131.063507	22259.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123311
PEPMASS=131.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Xylose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C=O)O)O)O)O
INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1
INCHIAUX=PYMYPHUHKUWMLA-VPENINKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123311
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123311
SCANS=4477
58.029598	193879.5
58.033199	43593.828125
68.852898	16062.429688
70.029602	463003.5
70.0345	78323.882812
70.036903	20325.380859
71.013603	41484.140625
71.024902	121975.101562
72.008797	255935.90625
72.013802	45182.898438
74.3675	12087.75
74.512497	17493.619141
79.605904	13711.419922
80.319603	14490.610352
95.024902	218218.90625
96.009499	24611.439453
113.035599	884098.625
113.045403	79550.539062
114.019501	1083384.0
114.029404	98583.710938
131.046097	367491.8125
151.4328	14407.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123313
PEPMASS=149.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Xylose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C=O)O)O)O)O
INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1
INCHIAUX=PYMYPHUHKUWMLA-VPENINKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123313
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123313
SCANS=4478
53.3298	3761.050049
55.018902	11062.269531
56.998001	7306.970215
57.975498	57587.558594
58.006001	4229.970215
59.013599	1249744.0
59.9715	5394.779785
71.013702	170235.40625
77.348198	3197.050049
81.367996	3262.030029
85.029198	20637.070312
89.0242	99753.09375
92.086197	3383.939941
99.505501	3974.939941
101.023903	4444.549805
113.024803	3673.320068
147.104507	3421.26001
148.906693	18494.259766
157.844604	3621.449951
182.558807	3647.330078
201.287994	10149.709961
202.873505	13457.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123315
PEPMASS=149.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Xylose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C=O)O)O)O)O
INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1
INCHIAUX=PYMYPHUHKUWMLA-VPENINKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123315
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123315
SCANS=4479
55.0187	8677.25
57.034	5185.399902
57.9753	56498.679688
59.0135	1124138.0
59.016998	37158.828125
59.9813	3571.290039
61.157902	4096.240234
71.013496	162919.703125
85.029198	20826.179688
89.024101	74240.0625
110.052101	3593.22998
124.458	3086.659912
141.536499	4000.070068
148.906006	18810.380859
173.885101	3925.790039
201.071701	7161.830078
201.289093	11225.269531
202.872192	10641.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123318
PEPMASS=149.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Xylose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C=O)O)O)O)O
INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1
INCHIAUX=PYMYPHUHKUWMLA-VPENINKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123318
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123318
SCANS=4480
50.2248	3414.699951
51.290298	3444.780029
55.0187	7730.060059
56.998001	5424.120117
57.034401	7705.680176
57.9753	51624.378906
58.005699	7270.439941
59.0135	1166659.0
59.018902	29046.990234
59.9711	5487.759766
64.918404	3112.879883
71.013496	170866.0
85.029099	20036.140625
89.024002	90364.390625
91.740196	3211.840088
95.711403	3645.179932
100.276299	3558.030029
100.820297	3426.649902
101.024002	3982.780029
125.729103	4086.639893
148.906296	23348.380859
201.070496	5239.060059
201.290207	8266.799805
202.870499	4815.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123320
PEPMASS=149.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Xylose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C=O)O)O)O)O
INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1
INCHIAUX=PYMYPHUHKUWMLA-VPENINKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123320
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123320
SCANS=4481
55.0186	7196.620117
56.654701	3745.300049
56.998001	4008.77002
57.0341	5212.910156
57.9753	49582.140625
58.005901	4277.569824
59.0135	1161524.0
59.9711	7725.459961
62.0084	3323.429932
63.786999	3776.909912
64.672501	3455.840088
71.013496	176546.5
85.029099	13659.900391
89.018799	4396.299805
89.024101	81044.078125
148.906204	22977.039062
199.935593	3772.330078
201.070908	6677.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123322
PEPMASS=149.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(+)-Xylose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C=O)O)O)O)O
INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1
INCHIAUX=PYMYPHUHKUWMLA-VPENINKCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123322
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123322
SCANS=4482
55.018799	8031.589844
56.998001	5624.72998
57.034302	5583.589844
57.9753	50935.921875
58.005798	5074.109863
59.0135	1201200.0
59.016998	38767.140625
59.971199	6419.25
71.013496	173800.5
85.029198	21627.619141
89.018799	6138.609863
89.024002	88530.367188
101.023804	4300.930176
127.431297	3799.100098
148.906403	18696.769531
201.072205	5165.029785
201.292007	10948.639648
202.869705	10358.389648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123324
PEPMASS=168.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N.pi.-Methyl-L-histidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123324
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123324
SCANS=4483
71.524399	3053.030029
72.008797	136461.59375
72.014	26245.5
81.045898	5016.580078
82.362297	3478.52002
85.604897	3626.159912
93.046097	4226.990234
107.061302	46724.679688
107.070297	6496.959961
122.025002	6727.279785
150.067093	24337.990234
151.051102	467272.6875
151.066193	34743.78125
151.072998	14186.299805
168.077698	1004746.0
168.0952	67334.523438
168.103104	32819.929688
202.101807	337.190002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123327
PEPMASS=168.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N.pi.-Methyl-L-histidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123327
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123327
SCANS=4484
53.033001	3852.080078
56.351002	3748.919922
64.088097	3054.719971
72.008797	152987.59375
72.013901	25169.539062
81.046204	4095.090088
93.046097	6782.799805
107.061302	54934.070312
122.024696	4707.140137
150.067001	35886.230469
151.051102	494285.3125
151.066193	33510.511719
151.072906	14047.400391
160.240799	3730.070068
168.077698	1120683.0
168.095306	69072.453125
168.102905	34860.101562
199.003998	3735.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123329
PEPMASS=168.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N.pi.-Methyl-L-histidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123329
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123329
SCANS=4485
55.6689	3812.889893
56.766102	3545.620117
61.9883	8497.980469
72.009102	220090.09375
81.045601	11951.610352
107.0616	68728.796875
150.067307	24704.179688
151.051407	522273.0
168.077896	1013229.0
201.289902	13082.919922
202.871796	12054.110352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123331
PEPMASS=168.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N.pi.-Methyl-L-histidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123331
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123331
SCANS=4486
61.988201	7029.140137
64.620903	3889.600098
72.008904	217296.703125
81.045502	11567.360352
107.0541	4531.109863
107.061401	74337.453125
150.067398	24437.980469
151.0513	520653.09375
153.007004	5312.72998
167.590805	4501.640137
168.077896	999135.125
173.505096	7192.160156
179.053802	3704.01001
185.482697	4186.830078
198.0755	3985.909912
201.071304	9123.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123333
PEPMASS=168.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N.pi.-Methyl-L-histidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123333
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123333
SCANS=4487
61.988201	12018.580078
72.008904	221725.0
81.045502	12796.620117
85.737198	4797.689941
105.018898	4384.25
107.061302	84536.640625
122.072403	4230.0
150.067398	27696.279297
151.0513	545370.3125
151.160904	3812.629883
153.007401	5190.629883
168.077896	1007469.0
198.367294	4410.549805
201.072205	6645.27002
201.291107	12868.110352
202.871399	13343.799805
203.803894	4857.47998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123335
PEPMASS=168.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N.pi.-Methyl-L-histidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123335
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123335
SCANS=4488
51.560501	4141.959961
54.780899	4741.109863
55.652302	4734.850098
61.988201	10761.5
64.181297	4779.549805
69.607597	4403.399902
72.008904	219738.0
81.0457	12671.139648
83.383797	5182.029785
93.045898	7157.310059
107.061401	83902.703125
128.165207	4533.600098
133.157806	4385.240234
150.067398	28329.390625
151.051193	538301.1875
153.005707	4388.189941
168.077896	1039568.0
173.505203	10472.650391
180.678207	4626.450195
201.069595	6549.629883
201.291595	12589.980469
202.870804	10528.75
203.447296	4521.430176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123338
PEPMASS=168.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N.pi.-Methyl-L-histidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123338
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123338
SCANS=4489
61.284901	4570.330078
61.988201	8069.419922
63.116798	3952.860107
64.921997	4077.01001
65.744202	4428.709961
72.008904	211440.40625
81.045898	6619.419922
84.3451	4203.819824
93.045799	4869.930176
107.061401	85297.960938
121.039803	5637.259766
128.538803	4363.419922
129.455902	4528.350098
150.067398	30070.820312
151.0513	580458.625
153.007294	6917.370117
168.077896	1053937.0
201.070404	7867.160156
201.2901	12895.55957
202.871704	12934.030273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123340
PEPMASS=168.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N.pi.-Methyl-L-histidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123340
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123340
SCANS=4490
52.615799	4478.040039
72.009102	105212.601562
78.859703	4131.27002
85.5998	4203.470215
100.350502	4111.680176
107.061501	21324.880859
115.457199	4093.610107
122.0718	7661.279785
125.935997	5928.899902
150.067307	110948.0
151.0513	2314012.0
168.078094	15674.030273
201.071304	7442.350098
201.289398	19113.480469
202.873001	15100.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123342
PEPMASS=168.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N.pi.-Methyl-L-histidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123342
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123342
SCANS=4491
72.008904	103287.296875
73.947701	3726.76001
92.493797	5316.959961
107.061302	30500.650391
120.9067	4152.319824
122.072403	11406.480469
145.097305	4674.009766
150.067307	106370.296875
151.051193	2292230.0
151.564606	4409.220215
153.007507	6903.279785
168.077805	18143.720703
171.076706	4003.939941
173.486801	8991.360352
201.069504	7048.600098
201.289597	15696.540039
202.872299	15602.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123344
PEPMASS=168.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N.pi.-Methyl-L-histidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123344
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123344
SCANS=4492
51.7701	4352.790039
58.326302	4447.759766
69.721397	4579.689941
70.160004	5808.77002
72.008904	102492.5
91.054604	3845.379883
107.061501	23336.900391
122.072601	5277.870117
150.067398	106738.601562
151.0513	2177236.0
151.564896	5398.450195
168.078003	15109.25
175.966797	4137.910156
201.288696	23708.310547
202.873306	19865.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123346
PEPMASS=168.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N.pi.-Methyl-L-histidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123346
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123346
SCANS=4493
59.046799	3686.820068
61.751801	3666.659912
72.009102	85769.84375
107.061699	19368.800781
122.072601	10436.719727
150.054504	5258.350098
150.067398	94137.523438
150.538895	4004.23999
151.051407	2120270.0
153.006897	8882.490234
168.077698	15479.0
173.485001	8095.040039
201.071594	8451.450195
201.288193	16947.599609
202.873596	16118.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123348
PEPMASS=168.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N.pi.-Methyl-L-histidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123348
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123348
SCANS=4494
52.738201	4458.970215
58.9408	4382.100098
72.009102	83608.296875
107.061699	20166.189453
122.0718	6587.319824
150.055801	3933.570068
150.067398	89435.773438
151.0513	1909669.0
151.563599	5214.689941
153.006897	9143.509766
168.077698	10640.820312
201.290604	13185.599609
202.871002	11339.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123350
PEPMASS=171.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Glycerol 3-Phosphate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123350
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123350
SCANS=4495
62.9645	7797.189941
78.953102	235068.796875
78.958801	6404834.0
78.9646	1043349.0
78.9674	232624.90625
96.969299	379167.5
96.977203	46412.96875
152.995499	16191.620117
171.006302	805497.125
171.024399	44335.511719
171.031693	27628.470703
194.737503	6364.649902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123352
PEPMASS=171.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Glycerol 3-Phosphate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123352
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123352
SCANS=4496
78.953102	196438.203125
78.958801	5174173.0
78.9646	838677.3125
78.967499	179944.296875
86.708504	9753.919922
94.519699	10170.599609
96.969398	245786.203125
96.977203	31140.689453
116.527298	9960.490234
163.245605	10677.219727
171.006393	618950.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123353
PEPMASS=171.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Glycerol 3-Phosphate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123353
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123353
SCANS=4497
52.7188	8071.189941
59.352901	7379.27002
61.069698	8047.709961
67.178398	7643.310059
78.953102	132856.296875
78.958801	3510712.0
78.9646	568773.625
78.9674	124455.203125
84.469597	8497.879883
91.361603	9230.379883
96.969299	183834.40625
96.977203	24065.119141
171.006302	445434.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123355
PEPMASS=171.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Glycerol 3-Phosphate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123355
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123355
SCANS=4498
59.464298	5868.149902
78.953102	117534.601562
78.958801	3169157.0
78.9646	512925.5
78.9674	116228.101562
92.565804	4763.52002
96.969299	170212.5
96.977203	21585.480469
152.996796	8749.839844
168.280594	4993.100098
171.006302	376587.1875
171.032593	14038.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123357
PEPMASS=171.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Glycerol 3-Phosphate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123357
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123357
SCANS=4499
54.164398	6515.350098
59.854401	6361.870117
78.953102	97414.976562
78.958801	2613468.0
78.9646	419925.09375
78.9674	91263.789062
96.969299	143136.203125
96.977203	17346.369141
171.006302	303476.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123359
PEPMASS=171.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Glycerol 3-Phosphate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123359
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123359
SCANS=4500
62.964298	12920.150391
78.766098	23128.599609
78.959	13653240.0
79.152603	25764.740234
96.969498	741566.5
144.105698	8795.370117
144.482803	7961.120117
152.995499	26649.089844
160.293106	9626.679688
164.187103	9713.05957
171.006393	1052358.0
183.078506	8442.759766
201.070602	16611.179688
201.289795	20920.0
202.870804	19958.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123361
PEPMASS=171.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Glycerol 3-Phosphate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123361
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123361
SCANS=4501
59.893501	12415.049805
78.7659	18007.240234
78.958801	14836420.0
79.152702	24115.960938
85.743401	10128.540039
96.969299	766598.5
99.987999	9989.360352
152.995697	42562.769531
171.006393	1138728.0
194.746002	12742.730469
197.840393	10612.459961
201.070602	18709.769531
201.288803	19382.710938
202.873703	18398.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123363
PEPMASS=171.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Glycerol 3-Phosphate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123363
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123363
SCANS=4502
78.766701	9685.160156
78.959099	15295010.0
96.969597	841504.8125
147.975906	10397.280273
152.995605	26571.839844
171.0065	1151997.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123365
PEPMASS=171.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Glycerol 3-Phosphate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123365
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123365
SCANS=4503
55.975101	9273.700195
62.619099	9819.259766
62.963902	20356.029297
65.054199	8953.929688
76.478699	12197.030273
78.765701	23714.609375
78.9589	13218060.0
79.152603	24001.740234
90.578499	9102.5
96.969398	687141.875
152.994797	23309.580078
171.006393	1150140.0
201.290298	21994.179688
202.873199	22178.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123367
PEPMASS=171.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Glycerol 3-Phosphate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123367
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123367
SCANS=4504
78.766701	10836.75
78.958801	12702300.0
79.0495	12065.450195
84.004501	11215.769531
88.409599	11637.799805
96.969299	635537.5
99.192299	9388.040039
108.059799	11275.69043
152.995697	15861.129883
155.172302	12838.490234
171.006393	900605.8125
173.506302	12698.5
202.869293	14808.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123369
PEPMASS=171.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Glycerol 3-Phosphate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123369
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123369
SCANS=4505
50.922401	5053.390137
51.053699	5485.589844
53.3834	5287.160156
78.765503	20960.630859
78.958702	7002876.0
79.152496	23357.220703
96.962898	9921.709961
96.969101	114038.398438
121.664597	7163.22998
124.806198	5711.149902
127.000999	14561.19043
152.995697	102698.5
177.700806	6755.52002
201.071304	7625.410156
201.289093	25979.380859
202.872696	28006.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123372
PEPMASS=171.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Glycerol 3-Phosphate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123372
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123372
SCANS=4506
50.282799	9899.349609
78.765602	18291.960938
78.9589	7435916.0
79.152702	18541.429688
84.661499	10345.089844
94.471802	10336.400391
96.969299	131736.796875
105.454002	11458.450195
106.995102	12809.400391
107.353302	10372.129883
127.000999	15687.25
152.995895	100535.5
166.655594	11509.179688
201.070694	25545.169922
201.288193	38658.320312
202.8741	42568.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123374
PEPMASS=171.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Glycerol 3-Phosphate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123374
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123374
SCANS=4507
61.164398	9628.849609
71.739304	10215.709961
78.958702	5079419.0
94.876503	10519.639648
96.9692	84757.429688
112.2202	9598.730469
127.001404	25988.839844
152.995605	74950.882812
201.072296	14971.230469
201.289093	45834.941406
202.872604	41588.238281
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123376
PEPMASS=171.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Glycerol 3-Phosphate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123376
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123376
SCANS=4508
65.584396	7912.290039
78.958702	3330538.0
79.691704	6301.950195
96.9692	63772.128906
127.002296	9482.389648
130.935303	8005.589844
152.995697	48096.25
201.070908	9330.910156
201.290207	26772.390625
202.872803	20422.359375
203.664597	9009.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123378
PEPMASS=171.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-Glycerol 3-Phosphate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123378
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123378
SCANS=4509
58.629101	5936.029785
72.757301	5449.049805
78.958702	2295135.0
81.726501	6064.600098
96.969101	28331.320312
127.000999	18736.359375
152.995804	35619.679688
173.503693	7437.850098
201.071198	6857.72998
201.2883	21331.5
202.874298	18156.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123380
PEPMASS=174.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Citrulline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123380
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123380
SCANS=4510
54.034801	11539.929688
59.025101	12485.530273
75.564003	8532.910156
83.061203	72245.40625
85.077103	19009.330078
113.071999	28468.619141
113.080101	9106.709961
114.055901	33729.710938
114.064201	13401.959961
131.082306	9309385.0
131.094696	757074.8125
131.100006	307498.09375
146.236694	13519.910156
157.061707	30396.419922
174.088394	105567.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123382
PEPMASS=174.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Citrulline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123382
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123382
SCANS=4511
52.489101	21452.289062
61.580502	21599.5
83.0616	52367.46875
113.072701	27962.0
114.056297	34166.828125
131.082397	11077880.0
131.094803	906856.375
131.100098	362529.8125
142.640106	24350.900391
157.062607	49065.789062
174.088303	163068.90625
202.101501	348.700012
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123384
PEPMASS=174.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Citrulline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123384
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123384
SCANS=4512
83.061302	61137.910156
83.066299	18865.369141
100.1548	17782.529297
100.442596	18794.980469
113.072502	21974.349609
114.0569	18851.320312
131.082504	5934457.0
131.094894	467898.8125
131.100098	197941.90625
173.498306	71050.75
174.088394	66714.382812
174.103394	18700.130859
202.1017	325.130005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123386
PEPMASS=174.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Citrulline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123386
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123386
SCANS=4513
56.602901	8212.0
62.689899	8481.870117
80.577599	7153.359863
83.061798	10042.790039
95.990898	8268.820312
118.551804	9372.769531
131.082504	1793976.0
131.094803	151599.203125
131.100204	60964.921875
161.778	7803.5
174.089294	20567.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123388
PEPMASS=174.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Citrulline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123388
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123388
SCANS=4514
65.9617	22549.310547
66.131302	26513.769531
69.574303	29082.160156
82.128601	26393.560547
89.781303	22678.929688
94.726997	26137.439453
131.082397	7006838.0
131.094696	535232.8125
131.100006	226873.796875
131.607193	24930.699219
139.806702	22156.050781
157.061798	121249.101562
173.520493	52235.171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123390
PEPMASS=174.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Citrulline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123390
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123390
SCANS=4515
59.024799	48922.121094
64.790604	18339.269531
69.596298	17709.789062
83.061203	157012.09375
85.076698	127915.296875
112.844299	21222.160156
113.071701	101330.703125
114.055702	65358.621094
116.860703	20867.970703
131.082306	23317090.0
150.559692	22846.589844
157.062302	51969.699219
174.088303	181643.296875
201.071594	43277.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123392
PEPMASS=174.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Citrulline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123392
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123392
SCANS=4516
57.3078	25729.220703
59.024899	47576.890625
60.922298	24338.210938
61.139	24888.839844
83.061096	210865.703125
85.076698	134580.796875
113.071701	100508.0
113.516296	29172.349609
114.055801	112169.0
130.670502	45670.148438
131.082397	26033650.0
131.496902	61577.5
133.181	23666.789062
157.062195	48439.640625
174.088303	178008.796875
201.070206	34456.0
201.290604	86956.226562
202.871994	65949.726562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123394
PEPMASS=174.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Citrulline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123394
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123394
SCANS=4517
54.034698	35127.859375
56.659	22518.330078
59.0247	47199.949219
69.646004	25659.380859
74.063797	23875.570312
83.061096	236642.203125
85.076698	134477.90625
104.258904	22161.589844
113.071701	96564.75
114.055603	73255.367188
130.669495	62135.328125
131.082306	24320400.0
131.496597	53347.800781
157.062393	66558.21875
174.088196	172968.296875
189.654694	28659.529297
201.289505	87838.703125
202.873199	73027.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123397
PEPMASS=174.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Citrulline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123397
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123397
SCANS=4518
58.152401	23692.570312
59.024899	45762.550781
62.719601	21836.449219
81.371498	21403.490234
83.061096	154221.703125
85.076797	112072.703125
94.766296	23047.679688
113.071602	89224.226562
114.055603	75981.257812
129.436401	22963.210938
130.6698	47562.128906
131.082397	20606220.0
131.496704	69036.359375
155.947296	30236.779297
157.061798	38614.550781
174.088394	133078.0
175.671204	25958.839844
201.289505	89594.65625
202.872604	83704.882812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123399
PEPMASS=174.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Citrulline - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123399
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123399
SCANS=4519
59.024799	36951.78125
77.487701	20298.160156
83.061302	146074.09375
85.076797	101943.296875
85.450401	24773.460938
113.0718	82039.132812
114.055702	70815.320312
131.082504	16579800.0
131.498199	25994.359375
132.611496	26844.320312
157.0625	32094.279297
174.088104	109337.398438
201.071106	31738.550781
201.289093	40997.050781
202.872498	27143.810547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123401
PEPMASS=174.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Citrulline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123401
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123401
SCANS=4520
60.778999	5383.299805
64.139801	6068.0
65.1222	6004.379883
65.126503	5000.5
69.518402	5391.839844
84.779503	7848.180176
115.005699	7886.890137
130.669296	58030.019531
131.082306	21139210.0
131.497192	55725.808594
155.945999	9714.5
156.078003	14485.200195
157.061798	417287.09375
175.090805	10649.400391
201.2892	17289.880859
202.873001	18170.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123403
PEPMASS=174.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Citrulline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123403
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123403
SCANS=4521
58.568401	18374.019531
59.566601	22151.580078
60.764702	19806.169922
62.274101	19300.439453
68.810898	25960.339844
70.5214	19353.789062
72.670403	22236.349609
130.669693	65196.789062
131.082397	26223790.0
131.496796	66292.851562
157.061798	533236.875
201.069702	33935.058594
201.289795	79161.5
202.872406	87305.976562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123406
PEPMASS=174.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Citrulline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123406
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123406
SCANS=4522
52.279301	27028.169922
131.082397	19583290.0
157.061798	365618.90625
177.791107	28604.189453
201.071198	46740.511719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123408
PEPMASS=174.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Citrulline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123408
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123408
SCANS=4523
66.718803	19631.439453
93.363297	21254.529297
110.798203	18749.880859
130.668594	23097.529297
131.082397	12456330.0
131.497406	20233.339844
157.061707	220243.59375
169.801102	18496.789062
173.484894	22853.689453
201.070206	25552.630859
201.287598	56481.070312
202.8741	49695.71875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123410
PEPMASS=174.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Citrulline - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C[C@@H](C(=O)O)N)CNC(=O)N
INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123410
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123410
SCANS=4524
50.081299	10299.660156
65.808899	11698.830078
73.177696	12916.320312
86.477303	10217.820312
96.333397	10560.620117
114.019501	14217.490234
131.082397	9592072.0
137.651199	11436.959961
157.061905	187523.90625
189.903702	11579.299805
201.070602	15967.860352
201.291306	16916.779297
202.870895	17329.619141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123412
PEPMASS=218.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-PANTOTHENIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123412
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123412
SCANS=4525
59.013599	420965.6875
59.017399	115027.296875
66.062798	44280.871094
71.013603	2087291.0
71.0186	378182.59375
71.050003	5762692.0
71.055	1048368.0
71.057503	225952.296875
71.273201	40484.199219
72.008904	245483.296875
72.045502	83533.59375
72.064499	42516.398438
88.0401	18289030.0
88.046898	2504762.0
88.050201	715069.1875
98.060997	159385.703125
99.044899	1892267.0
99.053101	225821.796875
116.035004	135449.203125
116.071602	461359.40625
129.056	125212.296875
146.082199	10921350.0
146.096603	760996.8125
146.102707	379085.8125
173.496994	127387.601562
181.031403	43375.390625
218.1035	6888339.0
218.129898	283099.1875
218.140793	195702.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123414
PEPMASS=218.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-PANTOTHENIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123414
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123414
SCANS=4526
55.5774	7297.140137
59.013599	313967.8125
59.017399	74115.34375
60.009102	15897.580078
60.0121	12930.980469
64.403099	7473.419922
68.573898	8294.389648
71.008797	54681.769531
71.013603	1411540.0
71.0186	266616.59375
71.021103	50467.390625
71.045303	147568.09375
71.050003	3792632.0
71.054901	721727.375
71.057503	152798.5
72.008904	141563.40625
72.014	29387.419922
72.045197	53945.378906
74.024803	12823.040039
88.033501	431838.6875
88.0401	11564390.0
88.046898	1656157.0
88.050201	400969.3125
90.736801	8879.650391
98.060898	74297.921875
99.044899	1167592.0
99.053001	140119.40625
99.0569	40462.628906
100.040802	12054.120117
114.056099	22525.890625
116.035301	85614.296875
116.071602	272472.09375
116.081497	25634.900391
126.092697	13813.849609
129.055603	71296.4375
146.082199	6712415.0
146.096497	482932.1875
146.102707	228097.09375
174.1147	10440.75
218.103394	4333723.0
218.129807	190065.40625
218.141205	125262.796875
219.078094	8751.299805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123416
PEPMASS=218.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-PANTOTHENIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123416
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123416
SCANS=4527
50.091301	7658.77002
59.013599	282553.5
59.017399	65942.773438
60.008999	15121.089844
71.008904	56277.070312
71.013603	1331104.0
71.0186	246793.296875
71.021103	47861.230469
71.045197	147982.0
71.049896	3783687.0
71.054901	701690.375
71.057404	148242.90625
72.008797	138925.90625
72.013901	27443.759766
72.045197	50512.308594
72.050102	10292.400391
74.024902	17495.070312
79.132797	8422.719727
85.771599	10475.959961
88.033401	396484.5
88.0401	10521450.0
88.046898	1469233.0
88.050102	350655.8125
89.595299	7275.089844
98.060799	53835.179688
98.068398	16572.050781
99.044899	1142773.0
99.053001	129010.203125
99.056801	41385.289062
111.696297	7994.220215
114.056	21398.089844
116.035301	79755.757812
116.071602	250743.0
116.081497	23967.580078
126.092697	12895.280273
129.055603	66578.460938
135.787506	8029.310059
146.082108	5624723.0
146.096497	396807.09375
146.1026	188254.703125
218.103394	3574430.0
218.1297	148242.5
218.141098	102892.398438
225.806305	10006.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123418
PEPMASS=218.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-PANTOTHENIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123418
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123418
SCANS=4528
53.423801	8498.290039
53.607201	8274.040039
59.013599	253853.296875
59.0173	62705.660156
60.009102	14277.959961
60.012001	9518.530273
71.008698	44216.761719
71.013496	1146557.0
71.018501	220747.5
71.021004	38105.03125
71.045197	128121.703125
71.049896	3324976.0
71.054901	634945.3125
71.057404	128982.101562
72.008698	116957.203125
72.013603	22640.359375
72.045197	36725.550781
74.024902	13070.230469
88.033401	353970.6875
88.040001	9392911.0
88.046799	1352341.0
88.050102	319731.3125
88.459198	8224.669922
98.060799	60062.988281
99.0448	970827.625
99.052902	114589.5
99.056702	35106.429688
114.056297	16601.630859
116.035004	75291.117188
116.071503	213950.703125
116.081398	16329.450195
129.055603	56118.371094
146.082001	5060133.0
146.096298	365673.40625
146.102493	172525.40625
205.031204	8649.280273
218.103195	3383831.0
218.129593	151684.40625
218.140594	88194.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123420
PEPMASS=218.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-PANTOTHENIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123420
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123420
SCANS=4529
54.900299	8591.530273
58.744801	10016.519531
59.0135	192391.09375
59.0173	39508.320312
60.009102	15202.110352
71.008698	40300.78125
71.013496	976742.6875
71.018501	176292.5
71.020897	34526.96875
71.045097	101446.101562
71.049896	2695816.0
71.054901	481204.90625
71.057297	111724.703125
72.008797	100601.296875
72.013603	15040.230469
72.045197	40649.300781
74.9935	7397.200195
88.033302	293565.0
88.040001	8113807.0
88.046799	1089844.0
88.050003	317784.3125
98.060699	44452.710938
99.0448	862640.125
99.052902	100409.898438
99.056702	25419.580078
100.040398	11820.860352
114.056503	15829.230469
116.035103	55918.28125
116.071503	179979.40625
116.081398	16088.969727
119.8414	8984.469727
129.055496	46482.199219
146.082001	4584006.0
146.096298	311264.59375
146.102402	157861.5
192.765701	8059.759766
218.103195	2938699.0
218.129501	123112.398438
218.140701	82379.210938
227.2509	8647.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123423
PEPMASS=218.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-PANTOTHENIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123423
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123423
SCANS=4530
59.013599	179446.59375
61.343498	46390.511719
62.955502	48086.539062
70.966499	45912.53125
71.013603	450834.40625
71.018501	99354.382812
88.0401	37641872.0
88.046898	5241344.0
88.050201	1386034.0
125.243103	49336.390625
133.296402	42236.378906
142.630997	46889.53125
146.082199	6002991.0
146.096497	417182.6875
146.102707	203898.0
155.001205	54452.140625
180.330597	56481.179688
202.101105	485.51001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123426
PEPMASS=218.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-PANTOTHENIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123426
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123426
SCANS=4531
59.013599	86919.03125
59.017399	21609.480469
59.246799	8513.129883
71.013603	192344.703125
71.018402	30867.449219
71.050003	36107.261719
88.033401	554308.6875
88.0401	15861530.0
88.046898	2124611.0
88.050102	597046.625
88.285103	10222.379883
99.044998	9439.620117
116.072098	10096.30957
140.246201	8965.490234
146.082108	2934631.0
146.096497	201699.0
146.1026	101247.296875
202.101105	422.959991
218.103394	708953.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123428
PEPMASS=218.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-PANTOTHENIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123428
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123428
SCANS=4532
66.605698	111345.0
71.014	117687.296875
72.863098	101707.203125
75.317703	94926.34375
79.808899	90610.171875
86.736603	100097.898438
88.0401	10283080.0
88.046898	1405910.0
88.050201	430174.1875
135.191696	99622.296875
135.986298	102777.796875
146.082199	1466490.0
202.101303	630.210022
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123431
PEPMASS=218.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-PANTOTHENIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123431
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123431
SCANS=4533
59.013699	819042.625
71.013702	4137735.0
71.050003	13537240.0
72.008904	465695.59375
72.045403	138754.90625
88.040199	33020220.0
98.060997	182414.703125
99.044899	3237039.0
114.056099	93952.132812
116.035103	260821.59375
116.043999	70341.703125
116.071503	1205666.0
129.055801	352165.40625
146.082108	16803580.0
147.086304	99290.320312
155.648102	67128.632812
173.505203	138220.40625
186.500793	73328.09375
201.290802	79946.039062
202.871796	81477.34375
218.103394	8302427.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123432
PEPMASS=218.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-PANTOTHENIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123432
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123432
SCANS=4534
59.013599	944965.625
71.013702	5061990.0
71.050003	16207940.0
72.009003	612808.0
72.045601	259062.203125
87.991501	126616.898438
88.040199	45894440.0
98.060997	238551.796875
99.044899	4213376.0
104.231598	99056.992188
116.035103	362917.90625
116.071602	1443895.0
129.056	553038.0
146.082108	24073080.0
201.072495	188350.0
201.292694	188320.5
202.870193	181146.203125
218.1035	12403220.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123435
PEPMASS=218.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-PANTOTHENIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123435
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123435
SCANS=4535
50.163601	114346.101562
59.013699	1040667.0
61.885399	120764.898438
66.054901	100558.0
66.763702	115237.101562
71.013802	5243152.0
71.050201	15638430.0
72.009102	625530.375
72.045303	215563.0
75.538803	110794.898438
82.153999	120872.5
88.040298	43978272.0
98.061302	259554.296875
99.044998	3702314.0
110.388496	112817.101562
116.035599	438682.8125
116.071701	1269096.0
129.055695	500658.0
146.082199	23217350.0
218.103394	12026340.0
218.137894	164993.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123437
PEPMASS=218.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-PANTOTHENIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123437
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123437
SCANS=4536
59.013802	701115.125
71.013802	3752416.0
71.050201	11417260.0
72.009201	274946.40625
88.040398	31488230.0
98.061203	155755.59375
99.044998	2677603.0
116.035599	317693.09375
116.0718	885109.8125
129.056107	302800.3125
146.082306	16581740.0
201.070099	183765.40625
202.872498	236474.0
218.103302	8631905.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123439
PEPMASS=218.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-PANTOTHENIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123439
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123439
SCANS=4537
53.094501	101501.296875
59.013699	488479.09375
59.016899	109600.398438
71.013702	2541779.0
71.050003	7215754.0
72.008904	274261.8125
88.040199	18943200.0
99.039101	149165.203125
99.044899	1886627.0
116.071701	551860.875
129.055695	293507.8125
146.082108	9890123.0
173.504303	308439.40625
201.070801	150496.203125
201.289001	300921.6875
202.873596	315144.5
218.103394	5669963.0
220.751907	124230.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123441
PEPMASS=218.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-PANTOTHENIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123441
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123441
SCANS=4538
71.013603	203691.203125
71.050102	24516.330078
88.0401	16750620.0
99.044502	5647.589844
116.071602	10322.339844
129.055298	12646.110352
146.082108	2365984.0
151.124802	5672.660156
200.093094	10309.259766
201.071304	5995.439941
218.103302	282112.40625
218.958405	24635.490234
219.106705	137321.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123443
PEPMASS=218.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-PANTOTHENIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123443
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123443
SCANS=4539
57.679798	46709.441406
59.013199	46537.179688
62.201302	38461.46875
70.575203	39486.230469
71.013496	608606.6875
71.050201	49369.691406
75.1567	37464.238281
87.813103	99681.046875
88.040001	58582580.0
88.121902	48149.679688
88.267899	97010.53125
89.043999	55617.078125
119.539703	41087.640625
136.393799	40507.789062
146.082001	7188446.0
201.070496	93717.632812
201.290604	153801.203125
201.386703	44673.480469
202.871597	150110.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123445
PEPMASS=218.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-PANTOTHENIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123445
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123445
SCANS=4540
59.820599	132042.5
71.013496	724084.3125
71.017303	133570.203125
85.834503	112544.203125
88.040001	65815888.0
118.879898	118486.898438
146.082001	7330718.0
169.397797	136774.40625
173.504105	323741.3125
201.070206	203298.296875
201.291901	420798.40625
202.870605	447513.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123448
PEPMASS=218.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-PANTOTHENIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123448
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123448
SCANS=4541
60.8074	118662.296875
64.112801	106710.0
71.013603	310869.0
88.040001	25127610.0
92.835503	109956.398438
146.081894	2270323.0
197.551193	132676.90625
201.071701	281284.40625
202.871399	167233.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123450
PEPMASS=218.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-PANTOTHENIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123450
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123450
SCANS=4542
64.259598	41105.128906
71.013603	80557.976562
88.0401	8370662.0
131.055801	41294.808594
146.070007	67969.34375
146.082108	854040.3125
201.071503	95686.492188
201.2883	165862.0
202.874496	164313.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123452
PEPMASS=348.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-ampicillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123452
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123452
SCANS=4543
54.880798	92077.976562
59.709301	92164.890625
61.519699	91613.09375
71.350502	95728.296875
71.990997	1218474.0
71.996002	218282.796875
72.9991	343454.6875
74.006699	13210490.0
74.012001	2290664.0
74.014603	454927.3125
77.483597	92952.046875
79.554703	104322.203125
83.990898	388141.5
84.345398	86186.40625
99.985802	375924.09375
99.992302	92036.703125
120.050102	99156.820312
134.061707	169038.5
143.216202	85225.351562
171.059494	303264.90625
173.071899	1227792.0
173.496796	569648.125
207.059692	30745420.0
207.083298	1507756.0
207.093506	899354.625
208.064499	228293.5
283.454803	114619.203125
304.113312	443479.3125
327.775787	95124.65625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123454
PEPMASS=348.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-ampicillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123454
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123454
SCANS=4544
50.003502	167374.5
53.1245	106548.898438
59.9016	100741.898438
71.990997	1071580.0
71.996002	251311.09375
72.999496	198660.40625
74.006699	11101530.0
74.012001	1804797.0
74.014503	490649.09375
83.991302	217772.703125
95.118599	100861.101562
95.807602	109950.796875
99.986603	267223.90625
116.050797	125033.703125
134.061203	160066.203125
137.212997	112582.796875
152.172806	103144.101562
171.060303	198180.703125
173.072006	973799.875
173.519302	793651.1875
178.803604	119072.703125
207.059799	25968950.0
207.083405	1240325.0
207.093597	826434.8125
208.063904	282568.0
289.053101	124053.398438
304.112488	398617.90625
306.070587	115518.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123457
PEPMASS=348.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-ampicillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123457
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123457
SCANS=4545
55.648102	90077.523438
71.991096	1080876.0
71.996002	207874.796875
72.999298	186619.203125
74.006699	11177840.0
74.011902	1898403.0
74.014603	426013.1875
82.189903	83518.617188
83.990997	302637.40625
99.985901	339436.3125
131.994202	92235.15625
134.061401	206599.203125
134.937897	99992.140625
140.131699	104443.5
159.056	98928.398438
171.059799	279043.1875
173.071793	1185446.0
173.494202	240750.5
207.059692	28126030.0
207.083405	1350813.0
207.093506	848374.1875
208.062393	317825.90625
304.11319	390567.5
318.239807	97333.609375
338.016113	95796.5625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123459
PEPMASS=348.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-ampicillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123459
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123459
SCANS=4546
50.003601	129496.898438
58.493	93492.078125
71.990997	1190461.0
71.996002	248174.5
72.9991	312358.09375
74.001602	504564.6875
74.006699	11667130.0
74.012001	2047562.0
74.014603	380124.1875
74.709099	96778.039062
83.991096	337813.0
91.661903	114210.0
99.986	440552.0
100.735703	101381.398438
117.995697	106286.5
119.7714	100190.898438
134.061295	206776.59375
170.466995	94828.40625
171.059601	170202.09375
173.071793	1015623.0
173.498001	689487.125
207.059692	25380180.0
207.083298	1284972.0
207.093597	755025.8125
208.062607	299888.90625
304.113007	412587.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123461
PEPMASS=348.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-ampicillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123461
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123461
SCANS=4547
71.991096	922546.375
71.996101	179699.5
72.999298	188750.296875
74.001602	391004.8125
74.006699	9463311.0
74.012001	1641840.0
74.014603	306609.09375
77.100601	97482.851562
83.991402	167930.703125
90.972603	84207.953125
98.027	86814.0
99.986099	286173.1875
126.220802	89540.15625
134.061707	138799.90625
159.056595	101886.101562
171.059906	227312.59375
173.072098	772188.625
202.101196	362.320007
207.059799	23654080.0
207.083603	1178100.0
207.093704	673802.625
208.063599	218774.59375
302.618713	78681.820312
304.113495	263728.0
318.216095	83712.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123462
PEPMASS=348.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-ampicillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123462
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123462
SCANS=4548
99.9879	13813.94043
100.672203	7346.100098
170.447906	12804.599609
171.060104	38515.128906
173.072006	139566.59375
184.690994	13045.209961
207.059601	25651440.0
207.083298	1355081.0
207.093597	822952.875
207.943604	14568.55957
208.062607	275918.0
260.829407	16168.740234
270.125214	199144.0
304.112915	17591310.0
304.154114	599932.375
304.173309	488328.5
305.115692	301322.59375
349.107208	21588.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123464
PEPMASS=348.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-ampicillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123464
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123464
SCANS=4549
99.987999	11543.919922
171.059906	36736.300781
173.072098	145617.90625
189.047607	9433.419922
207.059601	23823720.0
207.083405	1263602.0
207.093597	756111.625
207.944595	16700.789062
208.062607	186737.296875
270.125214	198076.203125
304.112915	16275420.0
304.154205	559119.5
304.173309	440130.5
305.115814	244408.703125
305.691986	14636.459961
349.105896	122534.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123467
PEPMASS=348.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-ampicillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123467
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123467
SCANS=4550
92.623901	55502.109375
117.097504	76279.773438
118.588997	66302.140625
121.840103	82699.6875
173.067703	87755.429688
202.075806	13673.330078
202.098495	744.289978
207.056702	35826920.0
207.080505	1884356.0
207.090607	1093026.0
208.059906	423644.09375
215.310394	111628.601562
257.790192	95853.390625
270.121796	457358.40625
304.10849	27846190.0
304.149811	991262.1875
304.168488	764519.8125
305.110687	350314.6875
346.057587	109122.601562
350.299591	96582.65625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123469
PEPMASS=348.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-ampicillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123469
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123469
SCANS=4551
92.5774	42751.539062
93.637497	32208.300781
105.830902	47324.398438
108.525101	41385.929688
115.709198	43955.691406
125.668098	47494.789062
173.522507	163730.5
202.101501	782.150024
207.059799	17502720.0
207.083496	909916.625
207.093597	523819.09375
208.063797	162943.0
253.742401	84128.007812
270.126495	152330.703125
304.113098	14032860.0
304.154297	498292.5
305.115601	199518.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123471
PEPMASS=348.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-ampicillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123471
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123471
SCANS=4552
98.811096	30713.699219
102.527496	34016.398438
105.497597	31951.910156
109.147003	36996.628906
110.168404	29570.130859
202.075699	13511.830078
202.098602	745.840027
207.056595	4388835.0
207.0802	244329.796875
207.091095	142604.59375
213.499802	42573.640625
304.108398	3405456.0
314.053497	51535.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123474
PEPMASS=348.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-ampicillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123474
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123474
SCANS=4553
50.003399	250448.703125
71.991203	3196398.0
72.9991	1152953.0
74.006798	42499520.0
75.010498	212493.296875
83.991096	1425849.0
99.986099	1091716.0
134.061005	521043.0
137.330704	211880.203125
171.059799	768294.5
173.071899	3465658.0
173.4832	422753.1875
189.049606	440771.40625
201.072098	244832.5
201.272202	192871.203125
201.291702	413872.1875
202.871002	415466.3125
207.059692	89032896.0
208.062698	3550152.0
232.212097	212481.703125
304.11319	1204108.0
304.149414	218733.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123476
PEPMASS=348.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-ampicillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123476
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123476
SCANS=4554
71.991203	2989577.0
72.9991	850127.875
74.006798	43186560.0
75.010498	273874.6875
79.827904	176259.296875
83.991096	993791.3125
85.2267	178793.203125
90.368301	197117.296875
99.986099	1208088.0
134.061295	775358.1875
171.060104	672537.375
173.071899	3492792.0
173.504593	897410.875
181.043793	205845.0
201.290497	315566.0
201.719803	199506.203125
202.872604	288869.59375
207.059799	83171456.0
208.062698	2586600.0
256.897308	199989.59375
284.291992	201426.296875
304.113007	1435902.0
321.111298	182442.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123479
PEPMASS=348.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-ampicillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123479
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123479
SCANS=4555
62.126202	186150.09375
65.958504	162871.59375
71.991203	4193418.0
72.9991	1299865.0
74.006798	50375460.0
74.014297	1364719.0
75.0103	337308.8125
80.3395	227096.09375
83.991096	1402316.0
90.610703	192855.5
99.986099	1456375.0
134.061493	916798.125
159.055206	222554.703125
166.094498	239396.296875
168.358902	194962.296875
171.059692	923502.8125
173.071899	3784397.0
189.049301	407355.90625
201.291595	318046.8125
202.871307	241594.5
207.059799	94799432.0
208.062607	3328428.0
272.285187	212647.09375
304.113312	1603255.0
348.525208	173652.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123482
PEPMASS=348.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-ampicillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123482
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123482
SCANS=4556
57.363499	191105.703125
64.054802	191530.796875
71.991096	4027981.0
72.999199	1122731.0
74.006798	46066380.0
75.010201	300061.3125
83.991203	1098852.0
99.986	1335710.0
111.949303	230795.90625
116.050598	258256.90625
134.060501	499412.59375
166.235001	192024.90625
171.059692	1001663.0
173.072006	4131736.0
173.5056	626126.8125
189.049301	253010.09375
201.069595	302693.3125
201.290497	456086.5
202.871597	512779.09375
207.059799	95746496.0
208.062698	3866568.0
304.112915	1343546.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123484
PEPMASS=348.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-ampicillin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123484
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123484
SCANS=4557
50.003601	300045.09375
53.026798	178137.90625
53.1577	174882.0
58.996201	214371.09375
71.991402	3232319.0
72.999298	1028218.0
74.007103	41782560.0
83.965897	169228.90625
83.991402	1273632.0
99.986504	1290064.0
105.127197	160390.796875
107.062698	192834.796875
108.615799	208228.296875
114.415398	205713.40625
116.051201	204747.5
134.061005	696499.8125
159.056503	193847.203125
171.059692	532333.6875
173.072098	3173204.0
189.048401	251941.5
189.120193	165610.203125
201.072296	300328.90625
201.290894	445385.0
202.871094	426459.1875
207.059692	77614568.0
208.062698	4165711.0
218.717697	192967.90625
304.112	1115334.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123487
PEPMASS=348.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-ampicillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123487
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123487
SCANS=4558
90.218002	113862.296875
93.9748	105797.398438
134.003601	126754.203125
144.963501	153981.59375
165.757294	149495.796875
172.083694	172755.703125
201.071899	316332.3125
207.059799	93936592.0
208.062698	4267772.0
270.125488	713416.5
304.113312	77920768.0
305.115814	4454977.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123489
PEPMASS=348.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-ampicillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123489
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123489
SCANS=4559
133.753906	135092.796875
151.986404	135176.203125
170.5233	147906.59375
173.071503	281084.3125
201.071198	284095.09375
201.289001	610002.625
202.873398	698556.8125
207.059799	108167696.0
208.062805	4460993.0
256.615204	184309.90625
270.125214	935302.625
304.11319	90658032.0
305.116089	5099664.0
305.576996	200463.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123492
PEPMASS=348.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-ampicillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123492
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123492
SCANS=4560
102.960999	116383.703125
106.307999	125980.0
110.863503	146529.5
115.752403	144743.796875
142.344604	178069.296875
156.451797	150325.796875
173.508194	380820.8125
187.296707	186281.0
188.942307	171568.296875
195.1064	163298.796875
201.071396	286140.1875
201.291199	334504.59375
202.871399	361221.3125
207.059799	106491504.0
208.062897	4261904.0
270.125214	1011291.0
304.11319	88638384.0
305.116211	4934631.0
351.435394	211199.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123494
PEPMASS=348.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-ampicillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123494
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123494
SCANS=4561
94.109901	99205.726562
97.3992	121432.5
97.781998	104881.601562
105.390602	142412.703125
113.826103	128033.898438
121.954201	128707.5
132.285995	140312.203125
153.769897	180641.796875
170.567001	157019.203125
189.138397	219585.0
201.071793	262584.6875
201.289703	403848.40625
202.872894	441167.1875
207.059799	80103112.0
208.062805	4045471.0
270.125702	741925.375
304.11319	66371328.0
305.116089	4701804.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123496
PEPMASS=348.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-ampicillin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N)C(=O)O)C
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
INCHIAUX=AVKUERGKIZMTKX-NJBDSQKTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123496
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123496
SCANS=4562
103.785698	89421.726562
111.326401	98289.15625
117.3237	104256.398438
129.410095	112535.203125
148.193405	131997.59375
173.5065	514633.59375
201.070999	283649.59375
201.292694	523331.1875
202.869003	451642.90625
207.059799	35426920.0
208.062607	1534586.0
270.125885	473051.8125
304.113312	30184280.0
305.116089	1978288.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123498
PEPMASS=505.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine triphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=ZKHQWZAMYRWXGA-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123498
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123498
SCANS=4563
54.443199	3214.689941
58.084202	3421.72998
78.958801	85550.742188
78.9646	14149.389648
96.969704	5200.160156
134.046997	31278.550781
152.981598	3842.689941
158.925201	247510.59375
165.946899	13422.700195
174.980392	6939.609863
176.935898	18178.359375
238.891693	4651.390137
272.957001	10468.44043
408.015289	4283.870117
482.811493	3852.899902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123500
PEPMASS=505.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine triphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=ZKHQWZAMYRWXGA-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123500
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123500
SCANS=4564
57.117802	3548.199951
61.9884	4497.160156
71.252403	3303.409912
78.958801	94830.28125
78.9646	14983.839844
84.688904	3931.949951
89.4814	3708.629883
93.389603	3455.909912
109.091698	3495.610107
134.047104	30886.070312
158.925201	260370.40625
158.941299	15249.55957
165.947098	10778.549805
174.981003	8314.929688
176.935806	17797.300781
191.946899	3703.709961
211.838593	3710.649902
231.741196	3960.530029
232.938507	3581.290039
238.893799	4011.360107
272.958191	10099.259766
410.116608	4159.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123502
PEPMASS=505.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine triphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=ZKHQWZAMYRWXGA-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123502
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123502
SCANS=4565
54.375401	3383.850098
56.143299	3608.899902
60.745499	3530.649902
61.988098	6192.859863
76.190399	3199.629883
78.351303	3666.699951
78.958801	102717.296875
78.9646	16304.179688
96.969704	3643.439941
104.831703	3474.98999
134.046997	24683.050781
142.937103	3725.899902
158.925293	257379.40625
158.941406	18530.609375
165.947296	10465.320312
174.981598	5431.549805
176.936203	16574.380859
191.946198	3962.23999
202.1017	338.100006
211.297394	3679.070068
213.082993	4290.080078
272.959106	7013.22998
354.646301	4316.689941
390.384308	4135.529785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123505
PEPMASS=505.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine triphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=ZKHQWZAMYRWXGA-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123505
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123505
SCANS=4566
54.6479	3460.699951
62.7201	3386.159912
70.370399	2956.800049
78.401299	3267.26001
78.958801	84514.757812
78.9646	13219.80957
112.401703	3432.129883
134.047195	30287.630859
158.925201	261890.0
158.941406	17652.939453
165.947098	10020.860352
174.980606	4778.759766
176.936096	23239.679688
190.444	3725.76001
191.946396	3794.719971
226.359497	3582.949951
238.378098	3086.98999
238.892395	5352.200195
272.957703	10581.089844
433.555908	4216.649902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123507
PEPMASS=505.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine triphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=ZKHQWZAMYRWXGA-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123507
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123507
SCANS=4567
74.777298	3530.469971
78.958801	85811.703125
78.964699	12703.950195
97.776199	3356.949951
103.720802	3106.550049
106.416496	3262.689941
108.361298	3220.969971
134.047195	30561.359375
158.925293	251560.796875
158.941406	18267.390625
165.947098	9364.009766
173.498596	8321.419922
176.936096	22541.419922
202.101593	425.660004
210.964096	3523.050049
238.892395	6353.049805
272.959808	7897.5
349.517212	3742.120117
363.419708	3713.25
408.013092	4758.540039
489.428314	3832.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123509
PEPMASS=152.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123509
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123509
SCANS=4568
52.0191	78105.757812
52.021599	38129.359375
67.938904	37892.378906
78.034698	617034.875
78.040199	98424.070312
81.034599	46683.140625
92.026802	75493.703125
100.285004	39392.851562
106.029701	157280.0
107.037498	5908581.0
107.0466	650516.125
107.050598	159808.296875
108.045303	14375930.0
108.054497	1537265.0
108.058601	503190.8125
122.316704	38465.769531
152.035202	8159321.0
152.050293	584721.8125
152.057007	253354.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123511
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123511
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123511
SCANS=4569
52.0191	77626.25
52.021599	36970.640625
53.0214	37949.839844
56.004398	40331.679688
58.315899	35479.480469
65.286598	32880.640625
78.034698	488271.40625
78.040298	72619.890625
84.184097	38467.019531
92.027	35319.199219
106.029701	117183.796875
106.542397	38157.800781
107.037498	4413596.0
107.0466	465258.40625
107.050598	138763.703125
108.045303	13236070.0
108.054497	1413649.0
108.058601	477437.40625
129.0047	37878.570312
152.035202	8028067.0
152.050293	544079.875
152.057007	293096.1875
160.753601	34306.199219
167.319595	31511.119141
173.520706	65423.628906
202.1017	282.399994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123513
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123513
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123513
SCANS=4570
50.738602	34663.019531
52.019299	55445.671875
52.021801	40072.710938
60.592602	37934.511719
78.034698	400532.3125
78.550003	39166.429688
86.863602	34271.128906
92.027199	52190.710938
106.030403	51017.359375
107.037498	3816883.0
107.0466	420529.3125
107.051003	103004.0
108.045303	11385250.0
108.054604	1232183.0
108.058701	392371.09375
143.658798	37107.910156
152.035294	6817257.0
152.050507	456331.6875
152.057098	243100.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123515
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123515
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123515
SCANS=4571
50.912998	31898.109375
74.4021	37099.921875
78.034698	292337.3125
78.040199	79834.757812
83.898499	36107.320312
92.693001	45073.339844
94.477798	38923.929688
106.030296	61145.75
107.037598	2407109.0
107.0467	236245.09375
108.036102	212252.296875
108.045403	6773898.0
108.054604	711811.125
108.058701	223403.40625
114.845596	35247.460938
152.035294	3889339.0
152.0504	254182.203125
152.056702	121910.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123517
PEPMASS=152.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123517
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123517
SCANS=4572
52.019299	19187.630859
58.760399	23044.789062
66.627403	18949.330078
68.681999	19622.050781
78.034698	132989.09375
106.030602	36497.390625
107.037498	1346766.0
107.0466	142989.90625
108.045403	3341989.0
108.054604	359079.6875
108.058701	115134.601562
152.035294	1961915.0
152.050507	138633.90625
164.979599	22515.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123520
PEPMASS=152.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123520
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123520
SCANS=4573
56.875	28241.980469
59.768799	25405.029297
61.5863	27444.169922
70.437599	26921.679688
80.102097	28756.179688
94.720497	26533.140625
105.418198	28680.619141
108.045303	10967080.0
108.054497	1154354.0
108.058601	407238.8125
152.035095	181226.796875
173.498993	102797.203125
202.101501	613.440002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123522
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123522
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123522
SCANS=4574
52.917801	31981.519531
56.513401	28943.230469
61.0368	30622.320312
64.141197	40265.769531
81.924896	32271.0
85.599197	48743.929688
89.766701	32114.279297
107.241798	33261.699219
108.045303	12040260.0
108.054497	1234339.0
108.058601	447179.3125
137.424103	35084.789062
152.035202	172880.59375
173.520004	77412.921875
184.605103	30534.009766
202.101303	638.02002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123524
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123524
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123524
SCANS=4575
53.425201	46118.128906
57.4883	40070.628906
108.045303	10981890.0
108.054497	1163401.0
108.058601	393081.8125
129.333893	44813.960938
140.909195	44659.71875
152.034897	195449.0
173.496902	109309.5
202.101395	568.809998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123526
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123526
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123526
SCANS=4576
73.632896	46412.769531
84.599602	37597.390625
97.281197	47459.769531
108.045303	4663809.0
108.054497	477290.6875
108.058601	194578.296875
115.477997	50293.898438
141.438507	44332.210938
152.035507	96965.507812
155.225006	41132.890625
165.780807	43766.191406
172.892899	49534.359375
173.498795	135576.0
202.101395	551.849976
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123529
PEPMASS=152.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123529
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123529
SCANS=4577
86.659599	22122.529297
108.045303	651148.125
108.054604	74088.382812
152.034195	18189.480469
160.450302	17925.390625
173.521698	27409.830078
174.397995	18548.439453
202.101395	621.609985
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123531
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123531
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123531
SCANS=4578
52.019199	1442465.0
61.384998	397602.40625
78.034897	11527810.0
81.034401	500495.09375
92.026802	1032421.0
106.0299	2526291.0
107.037697	85440368.0
107.736504	460575.1875
108.045502	230530000.0
152.0354	83141400.0
173.487305	385411.3125
199.383499	404009.8125
201.071106	708632.625
201.290497	685306.1875
202.872101	903886.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123534
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123534
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123534
SCANS=4579
52.019001	1704937.0
59.4468	330962.90625
70.702003	376422.40625
78.034698	11448600.0
81.034302	1004284.0
85.230103	386082.0
92.026497	1065707.0
92.3395	311135.59375
105.0755	355641.6875
106.029701	2486675.0
107.037598	83328384.0
108.045303	226825504.0
108.355797	533478.0
124.495796	378070.09375
152.035294	81954736.0
201.289703	580107.625
202.871796	760296.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123536
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123536
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123536
SCANS=4580
52.0191	1226705.0
66.810501	333172.90625
76.715202	347369.1875
78.034897	10747900.0
81.034401	827686.8125
92.026604	903813.625
106.0299	2656630.0
107.037697	91424624.0
108.045502	240463504.0
152.0354	89926016.0
159.821503	494299.09375
195.391495	418317.6875
201.289993	391600.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123539
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123539
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123539
SCANS=4581
52.019299	1349199.0
64.019302	289424.90625
77.3591	281880.40625
78.034798	10248090.0
80.050201	355889.09375
81.0345	759426.875
82.217903	316802.1875
84.008698	299159.09375
88.016296	284029.1875
92.026604	1475315.0
106.0299	2678426.0
107.037697	85270896.0
108.045502	232474704.0
131.403107	272616.0
152.0354	84449824.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123541
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123541
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123541
SCANS=4582
51.114101	338163.09375
52.019199	1763109.0
52.541901	322665.40625
63.826	367954.6875
66.497498	321651.0
78.034798	11505360.0
81.0345	770216.8125
92.026703	1342534.0
106.0159	342630.6875
106.0299	2916943.0
107.037697	92139240.0
107.736702	480899.8125
108.045502	226748992.0
150.197495	401195.5
152.0354	77399560.0
188.524796	384236.6875
190.151306	389867.8125
201.071198	496476.3125
201.287903	1044006.0
202.872894	875214.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123544
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123544
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123544
SCANS=4583
108.045197	11706960.0
152.035202	36117.640625
173.484604	55572.421875
201.071304	59299.539062
201.289597	76158.828125
202.871994	76271.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123546
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123546
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123546
SCANS=4584
52.733799	20538.089844
108.045197	11151930.0
112.890701	22301.369141
152.034805	24736.869141
201.070496	50699.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123549
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123549
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123549
SCANS=4585
107.737099	26001.580078
108.045403	9767106.0
126.024696	19549.640625
150.564301	21681.589844
152.035797	23858.869141
201.071396	38612.429688
201.289993	87268.273438
202.871506	81893.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123551
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123551
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123551
SCANS=4586
50.315399	18330.140625
62.740501	19808.050781
68.999802	21494.890625
77.118103	19703.679688
86.803001	22852.259766
97.7416	19913.849609
107.6455	19783.060547
108.045197	9097151.0
132.984604	21690.050781
152.034607	28865.630859
173.485397	44645.378906
199.570999	25724.650391
201.071396	36768.289062
201.290405	43091.910156
202.871704	53347.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123554
PEPMASS=152.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Amino-2-hydroxy(~2~H_3_)benzoic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[2H]c1c(c(c(c(c1N)[2H])C(=O)O)O)[2H]
INCHI=InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/i1D,2D,3D
INCHIAUX=KBOPZPXVLCULAV-CBYSEHNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123554
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123554
SCANS=4587
50.589699	18364.039062
62.459702	23744.410156
64.379402	19511.820312
78.714996	18927.050781
108.045197	8950101.0
152.034302	24151.070312
201.289398	84155.25
202.872696	87838.546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123557
PEPMASS=117.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-hydroxyisovaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
INCHIAUX=NGEWQZIDQIYUNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123557
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123557
SCANS=4588
58.448502	125368.296875
68.875504	142465.40625
71.045197	1726598.0
71.050003	47307560.0
71.054901	8567973.0
71.057404	1805639.0
99.044899	515548.40625
99.052002	238826.296875
99.925598	1058581.0
115.0401	1044415.0
116.928299	737757.625
117.055496	60772208.0
117.066002	5607004.0
117.070503	2007777.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123559
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-hydroxyisovaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
INCHIAUX=NGEWQZIDQIYUNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123559
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123559
SCANS=4589
52.3811	242793.59375
53.126701	232497.40625
71.045303	2117958.0
71.050003	52809680.0
71.055	9835395.0
71.057503	1915419.0
79.212997	234114.203125
80.851402	235101.296875
88.702499	220695.40625
99.045403	514635.5
99.925598	1197742.0
99.932999	489119.90625
115.039902	1269511.0
116.928299	807794.125
117.055496	70477824.0
117.066002	6670572.0
117.070602	2266950.0
135.302307	258540.203125
166.768204	256595.203125
173.520905	877467.1875
202.101593	390.929993
205.200302	247790.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123561
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-hydroxyisovaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
INCHIAUX=NGEWQZIDQIYUNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123561
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123561
SCANS=4590
52.979698	280949.0
57.8559	289033.40625
71.045197	1773713.0
71.050003	51849360.0
71.054901	9341407.0
71.057404	2159091.0
74.8172	295566.90625
87.630898	285445.1875
94.2743	334846.8125
99.925499	1648621.0
99.932899	603232.625
115.039803	1040838.0
116.928497	929757.625
117.055496	71363632.0
117.065903	6585397.0
117.070503	2393265.0
128.302002	269409.6875
146.812103	315967.59375
166.975998	287896.09375
173.519897	1109399.0
206.850906	312512.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123564
PEPMASS=117.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-hydroxyisovaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
INCHIAUX=NGEWQZIDQIYUNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123564
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123564
SCANS=4591
71.045197	1399618.0
71.050003	38840560.0
71.054901	6947565.0
71.057404	1597945.0
71.6605	260034.0
98.8638	281609.5
99.045197	455466.5
99.925598	1531061.0
115.039902	908898.3125
116.928398	1139830.0
117.055496	50662620.0
117.066002	4594519.0
117.070503	1774784.0
117.129097	247769.40625
128.318695	237929.703125
131.697693	280597.59375
173.497604	1193642.0
202.101593	339.51001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123567
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-hydroxyisovaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
INCHIAUX=NGEWQZIDQIYUNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123567
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123567
SCANS=4592
57.339199	198089.59375
70.497398	205811.203125
71.050003	23369980.0
71.054901	4447977.0
71.057503	827229.625
72.172096	170819.203125
77.149002	178294.09375
77.191803	179085.703125
81.390503	171829.59375
84.721603	178984.5
90.624603	199284.296875
94.162804	172054.796875
99.925598	1659498.0
115.039902	649304.3125
116.928398	884337.875
117.055496	30330050.0
117.066002	2884370.0
117.070702	1037591.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123569
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-hydroxyisovaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
INCHIAUX=NGEWQZIDQIYUNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123569
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123569
SCANS=4593
51.747601	13720.450195
62.7155	14727.469727
71.048897	1754672.0
71.053902	369843.59375
71.056503	59791.359375
77.0597	12482.570312
103.547501	14596.080078
115.975197	14687.740234
142.062195	13114.259766
173.516296	115686.296875
202.075699	7598.069824
202.098602	451.269989
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123571
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-hydroxyisovaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
INCHIAUX=NGEWQZIDQIYUNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123571
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123571
SCANS=4594
50.240501	14121.320312
55.772999	12212.240234
58.058201	13934.80957
71.050003	1452603.0
71.054901	258276.796875
71.057404	52971.199219
97.847702	11190.910156
173.521606	54070.191406
202.101196	616.340027
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123574
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-hydroxyisovaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
INCHIAUX=NGEWQZIDQIYUNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123574
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123574
SCANS=4595
71.045303	53116.320312
71.050003	1261347.0
71.054901	234808.09375
71.057503	49915.800781
72.161903	10112.900391
99.045197	16738.810547
105.028999	9909.0
117.056099	10986.799805
130.322098	10134.419922
148.415802	10409.219727
202.101395	662.320007
206.172897	10900.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123576
PEPMASS=117.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-hydroxyisovaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
INCHIAUX=NGEWQZIDQIYUNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123576
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123576
SCANS=4596
71.050003	1168083.0
71.054901	219944.0
99.0457	16977.210938
135.979507	10414.900391
173.499207	12310.040039
190.081802	10142.139648
196.624695	8639.44043
202.101593	613.469971
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123579
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-hydroxyisovaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
INCHIAUX=NGEWQZIDQIYUNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123579
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123579
SCANS=4597
57.059502	9634.629883
71.050003	1257825.0
71.054901	236640.0
71.057503	47033.308594
78.377296	8102.589844
86.167099	10045.980469
95.258003	9647.75
99.045097	14247.620117
164.825195	9242.339844
202.101303	465.829987
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123582
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-hydroxyisovaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
INCHIAUX=NGEWQZIDQIYUNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123582
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123582
SCANS=4598
59.7603	517380.09375
70.885201	583408.6875
71.049896	170541504.0
81.149597	536915.0
90.391899	479357.8125
99.044899	1416753.0
99.9254	5968815.0
115.039803	3250478.0
116.928101	3413600.0
117.055496	142299296.0
122.1399	468179.8125
126.214203	465391.59375
155.661896	479504.5
201.071106	592821.6875
201.287994	2154714.0
202.873795	1982855.0
203.752396	492611.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123584
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-hydroxyisovaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
INCHIAUX=NGEWQZIDQIYUNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123584
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123584
SCANS=4599
51.199001	523600.40625
69.034302	463424.59375
71.049896	157443504.0
99.044899	1248468.0
99.9254	5233952.0
111.329597	427275.0
115.039803	2427142.0
116.928299	3635011.0
117.055496	133422800.0
121.738701	469481.09375
201.071594	704159.5
201.288498	1001863.0
202.873795	1007261.0
207.648407	494396.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123587
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-hydroxyisovaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
INCHIAUX=NGEWQZIDQIYUNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123587
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123587
SCANS=4600
54.398102	460795.90625
64.523003	468989.3125
71.049896	153870096.0
71.056801	4172674.0
82.748596	537954.1875
99.044502	1519109.0
101.372498	458593.0
114.054001	628990.0
120.170898	541498.3125
141.751297	482529.8125
169.655594	422370.40625
201.070801	991840.3125
201.288406	1639339.0
202.873596	1822576.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123590
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-hydroxyisovaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
INCHIAUX=NGEWQZIDQIYUNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123590
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123590
SCANS=4601
58.437099	427199.3125
59.9025	468025.59375
62.515301	454925.6875
71.049896	146619808.0
82.509598	501300.09375
97.339203	459215.40625
99.044601	1901821.0
116.330902	536379.375
119.611099	535495.125
125.162598	557275.3125
201.289703	641953.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123593
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-hydroxyisovaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
INCHIAUX=NGEWQZIDQIYUNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123593
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123593
SCANS=4602
52.400299	445563.6875
53.3111	522539.59375
53.827599	552724.625
54.245399	432702.40625
62.421001	486563.0
69.283203	530869.125
71.049896	158715808.0
74.8339	511684.09375
99.044701	1507068.0
137.193604	620593.125
183.078995	582172.8125
201.072006	716008.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123595
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-hydroxyisovaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
INCHIAUX=NGEWQZIDQIYUNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123595
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123595
SCANS=4603
69.989304	453333.8125
71.049896	147673904.0
86.420998	497616.90625
96.229797	470824.59375
99.044701	1298338.0
201.290207	1471561.0
202.872604	1675799.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123598
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-hydroxyisovaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
INCHIAUX=NGEWQZIDQIYUNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123598
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123598
SCANS=4604
71.049896	131303800.0
72.791199	414256.90625
84.589699	479024.09375
91.353302	420356.40625
93.9114	411236.3125
99.0448	1747136.0
112.530701	519574.6875
147.828598	511073.59375
199.0215	519859.40625
201.289993	902199.375
202.872498	1107605.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123600
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=protocatechuic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C(=O)O)O)O
INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123600
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123600
SCANS=4605
52.260502	3522.379883
57.473701	3188.689941
63.7934	3143.23999
64.9991	7532.149902
65.002998	16531.380859
65.007202	6186.549805
65.039902	6561.379883
77.367401	3452.639893
80.026497	4092.429932
81.034203	22479.820312
91.0186	44536.679688
91.025803	9073.530273
108.0215	251693.203125
108.030701	25973.789062
108.988602	11501.620117
109.029297	1002974.0
109.038696	102560.796875
109.042999	36286.648438
113.643097	3988.209961
117.502098	3612.399902
118.320801	4166.839844
144.693298	4161.600098
151.526505	3695.909912
153.019196	239567.0
153.034607	15927.780273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123603
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=protocatechuic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C(=O)O)O)O
INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123603
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123603
SCANS=4606
57.485901	3506.840088
60.004501	3862.040039
60.661598	3395.27002
62.4034	3630.649902
64.998802	9859.150391
65.002998	7955.189941
65.006599	3399.699951
73.402	3578.47998
81.034401	19644.240234
91.0187	30954.650391
96.989098	7517.290039
105.481003	3770.899902
108.0215	215597.59375
108.0308	20909.710938
108.988503	11554.530273
109.029297	795500.6875
109.038696	81324.703125
109.042999	27710.529297
132.222198	3483.199951
153.019196	209560.40625
153.034393	14969.410156
189.750305	3855.25
202.101395	390.070007
204.392303	3472.209961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123605
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=protocatechuic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C(=O)O)O)O
INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123605
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123605
SCANS=4607
53.430801	4147.220215
53.656898	3256.320068
61.147701	3979.699951
62.124001	3759.550049
64.998596	12153.830078
65.003098	11715.25
65.006599	4217.490234
73.099297	3500.830078
81.034302	21742.769531
81.970398	3241.030029
91.0186	23565.0
96.988998	3912.179932
105.598999	4303.529785
108.0215	178739.296875
108.030701	17005.939453
108.988602	18433.539062
109.029297	684722.125
109.038597	68575.351562
109.0429	24014.939453
152.979095	5854.529785
153.019104	162346.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123607
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=protocatechuic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C(=O)O)O)O
INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123607
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123607
SCANS=4608
64.998596	12108.230469
65.0028	6875.240234
65.781998	3297.360107
81.034302	15060.400391
85.720901	3264.179932
91.0186	21187.759766
96.988998	7098.830078
108.0215	150914.296875
108.030602	15274.269531
108.988503	19204.039062
109.029297	553435.375
109.038696	57841.210938
109.042999	18305.720703
153.019196	120822.203125
202.101395	504.929993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123609
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=protocatechuic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C(=O)O)O)O
INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123609
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123609
SCANS=4609
60.9776	3665.550049
62.880001	3945.030029
64.998596	11867.780273
65.0028	6570.700195
81.034401	10821.110352
91.0187	18227.169922
96.989098	5296.290039
108.0215	122600.703125
108.030701	12740.110352
108.988701	13485.400391
109.029297	440373.90625
109.038597	46630.238281
133.501404	3261.669922
137.933105	4015.929932
149.445297	3371.540039
150.946793	4165.549805
153.019104	96115.15625
173.498993	9390.849609
186.078201	3666.870117
200.627396	3507.969971
202.101501	519.580017
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123611
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=protocatechuic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C(=O)O)O)O
INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123611
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123611
SCANS=4610
54.287701	15414.919922
66.986099	13143.599609
109.029198	11583450.0
145.391296	16138.099609
201.288803	30611.769531
202.873795	30794.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123613
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=protocatechuic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C(=O)O)O)O
INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123613
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123613
SCANS=4611
70.303802	14841.780273
73.716797	15938.150391
75.464897	13804.089844
78.555099	15067.519531
79.703598	16318.360352
85.251404	16438.490234
87.778397	17198.490234
107.846703	18610.689453
108.715897	25001.480469
109.029198	12033340.0
128.080902	15704.919922
131.332901	16728.710938
184.660904	15401.669922
201.071304	18134.390625
201.2892	43145.148438
202.872406	38599.199219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123615
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=protocatechuic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C(=O)O)O)O
INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123615
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123615
SCANS=4612
81.681801	18504.849609
103.484596	18295.769531
109.029297	14378990.0
123.779602	20291.919922
133.811295	19834.939453
178.350601	22448.789062
201.072495	20958.449219
201.291199	35645.410156
202.871201	28249.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123618
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=protocatechuic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C(=O)O)O)O
INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123618
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123618
SCANS=4613
56.402302	21713.189453
90.503197	23915.050781
109.029297	16757960.0
109.343803	29165.980469
201.071106	29725.490234
201.287598	63096.558594
202.873795	58882.671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123620
PEPMASS=153.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=protocatechuic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C(=O)O)O)O
INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123620
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123620
SCANS=4614
54.327202	21226.009766
56.736801	20222.759766
67.153801	25733.800781
85.486801	22654.740234
109.029503	10174470.0
118.306503	26075.109375
192.328293	28771.980469
201.070404	31682.599609
201.2901	46946.140625
202.870605	48539.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123622
PEPMASS=166.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123622
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123622
SCANS=4615
56.3983	12490.030273
65.003304	23153.259766
77.694199	13044.040039
79.0187	143315.09375
80.050697	24674.429688
92.050301	209940.0
92.057404	32052.259766
94.029602	49831.179688
95.037697	14254.929688
106.029602	71127.273438
107.037498	65762.328125
108.045303	4203495.0
108.054497	456551.5
108.058701	163414.296875
110.0616	26061.019531
120.045303	204344.40625
120.055702	19041.880859
122.024498	54714.738281
123.032501	59343.269531
123.041298	16574.830078
135.033096	13447.780273
136.040298	349052.8125
136.052795	24707.269531
138.055893	3852230.0
138.069199	291387.3125
138.074905	125441.101562
160.166794	13213.759766
164.035095	35229.671875
166.050903	2726492.0
166.068298	160155.203125
166.075394	84532.078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123625
PEPMASS=166.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123625
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123625
SCANS=4616
61.736401	13417.44043
65.003098	46605.71875
69.034698	18548.400391
70.177101	14148.25
72.527802	14068.25
77.485298	13189.370117
79.0187	173296.5
79.024399	25777.580078
80.050903	23287.539062
85.5765	14599.969727
92.050301	213772.203125
92.057297	30808.369141
94.029503	75175.257812
99.030197	15785.040039
100.512001	14899.049805
106.029602	89872.226562
107.037399	60977.628906
108.045303	4656327.0
108.054497	492019.3125
108.058701	182275.5
110.061501	28664.099609
120.045303	243022.796875
120.055603	16624.75
122.024399	78464.71875
123.032402	81900.890625
136.040405	467985.90625
136.052994	34424.421875
138.055893	4405171.0
138.069199	330445.59375
138.074905	143336.90625
145.202499	14599.780273
148.960495	13275.030273
164.035599	40911.230469
166.050903	3382083.0
166.068405	196288.0
166.075394	104856.0
191.827194	13589.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123627
PEPMASS=166.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123627
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123627
SCANS=4617
62.994099	16045.230469
65.003403	32821.820312
79.0187	169317.40625
79.0243	23606.060547
80.050598	21070.169922
92.050301	196539.5
92.057297	29824.980469
93.0233	19556.009766
94.029404	56850.609375
94.8218	17442.679688
106.029602	96475.351562
107.037598	72316.046875
108.045303	5034927.0
108.054497	548967.3125
108.058701	178851.90625
110.061798	36626.148438
120.045403	315127.6875
120.055801	25813.320312
122.0243	66276.359375
123.032501	58256.078125
123.041801	18477.5
131.745407	16375.139648
135.032303	23179.990234
136.040405	416870.0
136.053207	31418.380859
138.055893	3802053.0
138.069305	290763.40625
138.074905	123879.101562
164.035599	44270.5
166.050903	3031384.0
166.068405	182180.296875
166.075394	90039.53125
193.123306	16166.610352
202.101593	330.440002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123629
PEPMASS=166.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123629
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123629
SCANS=4618
59.558102	15871.679688
65.003304	43210.96875
69.034798	19260.519531
79.0187	124895.898438
80.050797	28862.699219
92.050301	248172.203125
92.057404	30496.589844
93.022102	19786.439453
93.411301	17576.470703
94.029404	77328.34375
102.699898	16901.810547
106.029602	78555.75
107.037498	60942.078125
108.045303	5196804.0
108.054497	561116.6875
108.058601	184476.0
120.045303	293889.8125
120.055901	27425.900391
122.024803	74307.5
123.032501	85720.148438
136.040207	401200.90625
136.052795	32024.439453
138.055893	3949333.0
138.069199	299144.40625
138.074799	115965.398438
154.151199	16226.330078
164.035797	32940.398438
166.050797	3029508.0
166.068405	177843.0
166.075394	92350.726562
173.525604	20906.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123631
PEPMASS=166.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123631
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123631
SCANS=4619
51.307598	18047.980469
63.323101	18512.060547
65.003304	43030.980469
65.006798	18359.880859
79.0187	146548.09375
79.024498	31811.75
92.050301	171607.90625
92.057404	37958.808594
94.029602	59398.21875
106.0298	54578.019531
107.037598	55341.710938
108.045303	3981836.0
108.054497	427021.0
108.058701	145448.5
110.061302	27748.300781
120.045303	211090.5
122.024399	58855.929688
123.032402	65003.039062
136.040298	370894.8125
136.052902	31350.25
138.055893	3578437.0
138.069199	261868.203125
138.074799	127589.898438
166.050797	2993585.0
166.068298	176230.296875
166.075394	94219.523438
170.182602	18298.609375
173.496506	42824.539062
181.216995	15299.280273
202.101395	348.820007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123634
PEPMASS=166.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123634
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123634
SCANS=4620
107.533997	10601.860352
108.045303	70054.5625
122.940102	10916.910156
136.040298	461633.90625
136.053406	34755.691406
138.055893	5606043.0
138.069199	418655.5
138.074799	177941.203125
166.050705	37404.949219
166.329498	9973.410156
168.421799	9470.089844
202.101593	316.350006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123636
PEPMASS=166.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123636
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123636
SCANS=4621
51.027	11476.490234
108.045502	78529.859375
136.040298	552746.875
136.053207	42866.378906
138.055893	7200959.0
138.069199	546196.375
138.074905	230275.296875
166.050903	41441.75
168.467194	13089.209961
173.520004	44730.089844
202.101395	577.460022
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123639
PEPMASS=166.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123639
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123639
SCANS=4622
55.7295	10704.599609
108.045403	94760.4375
116.601799	12207.860352
120.045303	19631.390625
130.931793	13306.070312
136.040298	724619.3125
136.053207	55792.789062
138.055893	9125953.0
138.069199	680481.8125
138.074799	305232.3125
153.773193	13984.480469
166.050598	54012.949219
173.519104	54112.589844
202.101501	661.619995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123641
PEPMASS=166.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123641
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123641
SCANS=4623
89.043098	13613.580078
108.045502	111743.203125
120.045799	28107.400391
127.713997	12226.349609
130.724396	13429.540039
136.040298	808293.375
136.053101	63035.699219
138.055893	10077340.0
138.069199	726976.375
138.074799	325168.90625
148.041595	15459.610352
166.050797	78262.203125
173.518295	65479.328125
202.101196	552.080017
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123643
PEPMASS=166.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123643
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123643
SCANS=4624
56.0368	18779.550781
56.131802	17968.949219
77.161903	16519.720703
84.391899	19063.189453
104.077698	16351.849609
106.338997	17546.830078
108.045197	99475.507812
120.045601	16539.679688
126.384201	20266.330078
136.040298	769348.875
136.053207	57748.539062
138.055801	10484440.0
138.069199	788551.875
138.074799	334036.1875
149.7854	17019.800781
166.050903	72217.953125
173.497696	78547.226562
202.101303	755.469971
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123645
PEPMASS=166.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123645
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123645
SCANS=4625
52.721401	375310.59375
65.003197	1656241.0
66.034599	482643.09375
67.018997	358942.6875
79.018898	7261654.0
80.050301	670107.875
88.449097	320971.59375
92.050598	8050886.0
94.029701	1787371.0
97.043198	350360.09375
102.668999	350052.1875
106.0299	2897798.0
107.037804	2529479.0
108.045502	165770000.0
110.061096	1482703.0
120.045502	7811113.0
122.024696	2304590.0
123.0327	2366534.0
135.032593	564759.1875
136.040405	11757150.0
138.056107	129886000.0
142.125595	375842.0
142.410904	338214.8125
164.035507	989410.8125
166.050995	85148784.0
201.071396	356072.5
201.288605	1108060.0
202.873703	813296.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123647
PEPMASS=166.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123647
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123647
SCANS=4626
55.0625	344719.8125
65.003304	1322614.0
67.018898	446946.09375
69.0345	724863.625
79.018898	6440679.0
92.050499	9510314.0
93.022102	463672.5
94.0298	1985948.0
106.029999	3243756.0
107.037598	2265494.0
107.737602	390065.40625
108.045502	186666208.0
110.061203	1016291.0
120.045502	9556837.0
122.024803	2471539.0
123.0327	3152677.0
135.032303	647601.0
135.586105	427402.0
136.028595	688620.375
136.040405	11258510.0
138.056107	144313296.0
164.0354	1191629.0
166.050995	90563080.0
173.501907	446901.59375
184.664597	408673.90625
198.668503	476109.90625
201.071304	488087.6875
201.290207	728287.3125
202.8703	1111425.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123649
PEPMASS=166.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123649
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123649
SCANS=4627
50.676102	358390.40625
56.440201	336661.40625
65.003098	1118455.0
67.018898	393141.6875
69.0345	388476.3125
79.014397	526232.8125
79.0187	7670918.0
80.050301	636479.875
92.0504	8120324.0
94.029602	2370107.0
95.037498	430817.40625
105.022202	513252.6875
106.029701	3561354.0
107.037399	2244917.0
108.045403	166915104.0
110.061096	1049218.0
120.045303	8309575.0
122.024597	2260839.0
123.032402	1745607.0
135.032806	465074.8125
136.040298	10438890.0
138.055893	116324704.0
164.035797	961810.5
166.050995	73204816.0
173.503494	490900.3125
201.071503	631893.3125
201.291901	680992.125
202.871094	679722.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123652
PEPMASS=166.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123652
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123652
SCANS=4628
51.023998	544053.0
65.003197	1677821.0
66.034599	442618.90625
76.460403	294280.09375
79.018898	6272639.0
80.050697	612644.625
84.059303	318753.6875
87.938004	287491.8125
92.050499	8089400.0
94.0298	2733244.0
95.037903	416479.3125
106.0299	3256776.0
107.037804	2228689.0
107.736603	503777.59375
108.045502	157486000.0
108.356102	461367.5
110.061302	1290378.0
120.045601	7839343.0
120.369698	308967.5
122.024902	1995850.0
123.0327	2089805.0
135.032303	564373.1875
136.040497	10542680.0
138.056107	110583104.0
164.035202	460843.1875
166.051102	69578448.0
201.071106	360068.1875
201.287704	1150752.0
202.873901	979496.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123654
PEPMASS=166.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123654
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123654
SCANS=4629
51.023701	375041.0
55.221199	318345.0
60.514599	303294.8125
65.003197	1077760.0
67.0187	382483.8125
69.034698	719547.6875
74.485001	344293.3125
79.018898	6199557.0
80.050697	764151.625
88.156898	346564.59375
92.050499	7015528.0
93.021896	314811.0
93.034698	398188.59375
94.0298	2148945.0
105.022598	454937.6875
106.0298	2636020.0
107.037804	2107008.0
108.045502	148974704.0
110.060898	903230.375
120.045502	8294003.0
120.055199	417980.8125
121.000198	331829.5
122.024696	2150027.0
123.0326	2141493.0
136.040497	9017805.0
138.056107	110469104.0
163.459702	408011.8125
164.034897	515288.09375
166.051102	70416120.0
177.250595	309463.40625
201.289703	770456.375
202.871796	1090280.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123657
PEPMASS=166.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123657
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123657
SCANS=4630
54.661499	290174.59375
108.045403	3147791.0
120.045303	498616.6875
122.024498	484095.09375
136.040298	21982400.0
137.609695	778971.6875
138.055801	330587392.0
138.503998	832161.375
166.050995	784515.5
179.164703	347647.8125
201.071304	441168.59375
201.289505	821022.0
202.873306	817287.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123658
PEPMASS=166.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123658
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123658
SCANS=4631
60.867401	330872.09375
61.221298	350099.3125
101.500801	375169.5
108.045303	2618987.0
120.045303	588810.8125
122.024803	570113.0
136.040207	22306430.0
137.207199	377747.1875
137.6091	442041.40625
138.055801	346016288.0
138.504303	374474.3125
148.015701	373620.09375
166.050797	788432.0
201.070206	541382.625
201.288498	688922.875
202.873993	569092.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123660
PEPMASS=166.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pyridoxal - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C=O)O
INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123660
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123660
SCANS=4632
72.053299	370258.3125
107.445503	358018.6875
108.045197	2506433.0
116.859299	389419.6875
120.0448	427510.40625
122.024696	462661.6875
136.040298	22078480.0
137.609207	416284.0
138.055801	348806016.0
138.503998	371059.40625
150.297195	412379.0
162.172195	340408.5
166.050797	1388989.0
173.488205	686071.5
201.071198	951795.625
201.287903	896124.875
202.873795	857498.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123663
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillyl mandelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C(C(=O)O)O
INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123663
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123663
SCANS=4633
63.785702	33291.199219
69.921501	32143.060547
85.592499	29131.660156
136.016296	93165.671875
137.024307	2966615.0
137.037292	221641.0
137.043106	105961.0
138.032104	835594.625
197.045395	496868.3125
202.101501	352.929993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123665
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillyl mandelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C(C(=O)O)O
INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123665
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123665
SCANS=4634
68.440598	7311.5
81.034599	6933.72998
84.985298	9297.269531
106.926804	12426.139648
108.022003	11415.580078
109.030197	7965.629883
118.955002	6090.209961
123.880402	8368.169922
128.975403	7178.509766
136.016602	38714.949219
137.024307	1339480.0
137.037292	102836.898438
137.043106	45795.078125
138.032104	327363.6875
138.044998	26323.460938
173.4991	40648.839844
197.045502	202936.796875
202.101395	408.880005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123668
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillyl mandelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C(C(=O)O)O
INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123668
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123668
SCANS=4635
54.116901	5100.22998
62.086201	4068.409912
66.441498	4720.049805
81.034599	6223.169922
91.0047	4811.330078
102.166603	4692.709961
106.926399	11646.410156
108.022102	5020.830078
134.933807	9068.660156
136.016403	21105.230469
137.024307	930395.625
137.037292	72989.617188
137.043198	30308.259766
138.032104	253109.40625
138.045105	19798.650391
173.497604	9066.5
173.614304	5049.390137
197.045502	129351.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123670
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillyl mandelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C(C(=O)O)O
INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123670
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123670
SCANS=4636
65.1549	3610.76001
84.985199	5276.470215
89.617104	4192.859863
102.495796	3602.800049
102.565903	3550.379883
106.9263	16839.789062
108.022102	4981.990234
113.150101	4111.879883
123.315903	4169.859863
134.933594	8812.700195
136.016495	16157.389648
137.024307	622313.3125
137.037292	46265.390625
137.043106	20325.179688
138.032104	163932.296875
138.044998	13278.019531
151.0616	7559.700195
188.996094	4625.629883
197.045395	88508.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123672
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillyl mandelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C(C(=O)O)O
INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123672
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123672
SCANS=4637
57.188	44967.390625
66.045998	49906.921875
105.332497	44374.5
121.029099	343194.0
130.248993	42777.300781
136.016907	176223.5
137.024307	12789420.0
137.037292	986226.125
137.043106	428369.8125
138.032104	24340730.0
138.045197	1829633.0
138.051102	826421.375
151.039993	283569.3125
153.055603	743070.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123674
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillyl mandelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C(C(=O)O)O
INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123674
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123674
SCANS=4638
52.053101	135677.203125
73.712502	146079.296875
112.4851	143528.796875
121.029503	525728.875
121.038101	171158.09375
136.017197	212747.796875
137.010193	226561.09375
137.024307	16189820.0
137.037292	1270150.0
138.032104	36986312.0
138.045303	2842596.0
138.051102	1150718.0
151.040604	283128.0
153.055603	1182278.0
173.5224	299282.59375
185.425507	166401.796875
202.101395	709.179993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123677
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillyl mandelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C(C(=O)O)O
INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123677
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123677
SCANS=4639
61.554001	153144.0
66.754898	150253.40625
95.553497	185600.703125
109.606102	206898.5
121.0298	227064.40625
137.024307	10466330.0
137.037201	842058.625
138.032104	21987910.0
138.045197	1692454.0
138.0513	726752.125
142.5439	172773.59375
151.041199	175900.703125
153.055603	811416.1875
202.101395	793.109985
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123679
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillyl mandelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C(C(=O)O)O
INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123679
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123679
SCANS=4640
82.845703	102503.296875
97.541496	102143.296875
102.524696	92463.859375
137.024307	3410074.0
137.037201	282361.90625
138.032104	7613704.0
138.045197	581564.625
153.056305	176200.203125
173.496307	248221.40625
202.101303	835.960022
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123681
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillyl mandelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C(C(=O)O)O
INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123681
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123681
SCANS=4641
61.081501	37560.210938
63.0256	35705.761719
69.219902	30696.789062
137.0242	971289.0
137.037292	65399.300781
138.032104	2120875.0
138.045105	136171.796875
151.039505	37738.929688
153.055893	88098.289062
202.101395	686.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123683
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillyl mandelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C(C(=O)O)O
INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123683
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123683
SCANS=4642
51.285599	26001.740234
54.213699	22832.400391
59.013599	75380.132812
81.034401	64522.539062
93.034302	35082.25
94.980598	44820.679688
108.021599	103867.796875
109.029602	51956.070312
117.793999	28265.810547
126.7976	28109.660156
136.016602	249518.203125
137.024307	8911858.0
138.032104	3279257.0
138.042801	53485.320312
151.040207	37809.589844
153.056198	38752.769531
160.842194	431107.8125
162.839203	1181731.0
196.903503	48710.289062
197.045593	1303160.0
197.807907	558378.0
201.070602	42812.960938
201.289093	25965.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123684
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillyl mandelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C(C(=O)O)O
INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123684
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123684
SCANS=4643
50.4585	26602.820312
54.172001	27467.890625
58.398102	26065.490234
59.013802	83604.0
60.803902	31105.679688
69.190697	28743.830078
81.034698	57294.058594
93.034798	37878.199219
93.336197	31712.470703
94.980301	36812.609375
99.167198	26031.919922
108.022003	115954.296875
109.029701	38449.0
113.019096	29356.910156
121.0298	30131.890625
136.016693	283087.3125
137.024399	9774045.0
138.032196	3406258.0
143.316895	35853.851562
151.039597	39066.121094
153.055801	57267.75
160.8423	560195.125
161.8423	67250.929688
162.839294	1731093.0
183.141693	27813.109375
194.832108	29685.589844
197.045593	1307169.0
197.808197	800752.125
199.352798	27416.919922
201.071198	49267.570312
201.289307	64916.910156
202.873901	74495.65625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123687
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillyl mandelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C(C(=O)O)O
INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123687
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123687
SCANS=4644
59.013699	61231.328125
81.0345	39003.0
85.490097	32036.570312
94.980598	33390.519531
98.623299	34375.75
108.021797	134954.296875
109.029999	83309.632812
121.559502	29703.720703
124.450203	29988.400391
127.339104	30036.660156
136.016907	302274.3125
137.024399	10893100.0
138.032196	3435623.0
151.039993	83548.109375
153.056	63029.550781
156.057999	34670.28125
160.8423	812663.125
161.843399	60179.988281
162.839294	2207715.0
166.277206	35236.96875
197.0457	1401592.0
197.808197	913920.375
201.287994	77581.210938
202.873795	80781.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123689
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillyl mandelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C(C(=O)O)O
INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123689
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123689
SCANS=4645
50.316002	29096.970703
52.619999	30658.539062
59.013699	42662.71875
59.916199	33282.929688
73.301201	34183.511719
81.034401	84243.632812
100.692101	32900.480469
108.021698	144749.703125
109.029701	88753.78125
136.016495	319153.0
137.024399	11350780.0
138.032196	3740561.0
141.637802	34524.210938
151.039398	58152.660156
152.976196	37200.671875
153.055695	55330.359375
160.842194	808458.125
161.843201	52012.140625
162.839203	2221585.0
175.724594	34660.460938
192.266098	31134.119141
197.045593	1487291.0
197.808105	1102845.0
201.070908	63233.050781
201.2845	37409.871094
202.875198	38203.578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123691
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillyl mandelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C(C(=O)O)O
INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123691
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123691
SCANS=4646
50.730202	35595.429688
52.9245	32543.169922
59.013599	40023.839844
81.034798	37975.980469
103.7351	37526.628906
108.021797	72723.507812
109.029602	76735.453125
136.016602	237064.203125
137.024307	8674114.0
138.032104	2964217.0
138.043396	34653.890625
160.842194	553678.875
161.843399	49435.519531
162.839203	1383267.0
166.621399	34586.730469
173.482498	40516.871094
178.893005	41211.070312
197.045593	1219427.0
197.807999	725220.375
201.070999	83317.28125
201.291504	55587.929688
202.871704	77485.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123693
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillyl mandelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C(C(=O)O)O
INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123693
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123693
SCANS=4647
121.029404	373899.0
136.016495	114052.296875
136.027298	68694.929688
137.024399	4114819.0
137.585693	67551.71875
138.032104	38907432.0
138.481293	119827.398438
139.034897	72019.453125
151.039795	366674.0
153.055695	2326980.0
201.286499	175760.5
202.875793	142617.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123695
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillyl mandelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C(C(=O)O)O
INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123695
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123695
SCANS=4648
51.862301	87436.257812
61.016399	113749.101562
61.263599	89564.742188
63.8447	86651.523438
65.218102	93842.726562
75.696899	88627.40625
90.358597	108426.5
121.028801	451382.5
137.024307	4971956.0
138.032104	45843000.0
151.039703	480618.5
153.055603	2899298.0
182.784607	115647.101562
190.092606	112604.101562
201.070999	247927.796875
201.288101	360604.0
202.873505	374512.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123697
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillyl mandelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C(C(=O)O)O
INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123697
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123697
SCANS=4649
52.489498	94310.03125
66.582298	97924.078125
80.940002	106934.601562
92.474297	105088.898438
112.573303	124270.898438
121.029297	472153.90625
137.024307	4537028.0
138.031998	41489900.0
151.039795	390647.59375
152.984604	108010.203125
153.055603	2579822.0
172.164795	106033.601562
201.071594	295454.6875
201.290298	472856.40625
202.872101	411814.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123699
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillyl mandelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C(C(=O)O)O
INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123699
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123699
SCANS=4650
102.946602	102229.0
121.029297	439449.8125
137.024399	4173144.0
138.032196	37804000.0
151.039902	300702.3125
153.055801	2247640.0
182.220596	122604.601562
201.071106	222205.90625
201.289795	334589.1875
202.871902	240409.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123701
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vanillyl mandelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)C(C(=O)O)O
INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)
INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123701
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123701
SCANS=4651
54.0653	76466.992188
70.782898	69378.921875
71.159103	64335.679688
75.4673	93413.492188
84.1744	69438.65625
84.338699	74789.796875
90.162498	71364.65625
108.659401	75564.65625
121.029297	277068.40625
135.870193	82159.453125
137.024307	3568495.0
138.031998	32394030.0
151.039398	305486.40625
153.055695	2065320.0
201.071106	143714.40625
201.287003	108609.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123703
PEPMASS=308.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylneuraminic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123703
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123703
SCANS=4652
51.388599	6901.290039
54.035	11382.950195
55.018902	15966.669922
58.029598	31967.619141
59.013599	310792.8125
59.017399	67841.320312
59.019402	13945.200195
71.013496	46218.75
71.050003	135080.59375
71.055	23887.109375
82.0298	29035.929688
83.014198	17040.689453
84.045303	27000.769531
87.0019	353530.6875
87.008499	10418240.0
87.015198	1459901.0
87.018402	364597.0
88.012299	13274.0
89.0242	80172.09375
89.0308	15722.070312
98.053001	57716.589844
98.060898	1851357.0
98.068901	221744.796875
98.072701	64163.480469
100.040199	212148.796875
100.048203	24794.439453
101.0242	212683.796875
101.032402	18530.630859
110.025002	16575.169922
119.034897	293133.3125
119.045502	30257.019531
126.055901	148465.296875
142.050598	33114.5
152.071701	9390.139648
170.045898	1949602.0
170.063705	117280.101562
170.071594	62071.429688
170.636902	9531.360352
185.171494	8074.680176
211.785095	8429.339844
216.010101	7491.609863
220.084106	18013.939453
290.087799	30855.960938
303.891205	9401.040039
308.099304	141165.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123705
PEPMASS=308.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylneuraminic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123705
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123705
SCANS=4653
50.4529	47803.78125
51.328899	56154.011719
57.643902	43786.910156
58.0299	75001.078125
59.013599	507881.6875
59.0172	115068.203125
61.120098	52626.671875
71.013901	53667.328125
71.050003	218160.59375
77.055901	46948.960938
83.600601	52284.378906
84.045303	44101.160156
87.0019	523331.5
87.008499	14408190.0
87.015198	2139067.0
87.018402	494154.1875
89.0243	91912.6875
98.060898	2499233.0
98.068901	310755.8125
100.0401	329426.8125
101.024101	273618.8125
119.034698	336054.3125
126.055901	212218.40625
142.052002	52211.851562
170.045807	2603366.0
170.063599	175675.09375
173.520905	205082.796875
195.839203	49995.300781
308.100189	173160.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123708
PEPMASS=308.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylneuraminic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123708
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123708
SCANS=4654
52.8116	38933.480469
55.491402	34527.058594
58.0298	53851.308594
59.013699	389246.3125
59.0173	84234.34375
69.997002	39451.261719
71.013702	52030.851562
71.050003	131040.296875
71.054298	73970.023438
82.029999	46560.460938
83.014297	39340.039062
87.001999	410255.59375
87.008499	11551390.0
87.015198	1635750.0
87.018501	434284.40625
89.024101	112513.703125
91.415298	38786.941406
98.060898	1891317.0
98.068901	230048.796875
100.040199	242939.796875
101.0242	240061.703125
110.0616	41102.289062
119.034897	340647.8125
122.539803	43853.980469
124.323196	41280.789062
126.056	186518.203125
129.9823	39257.101562
164.901596	39186.171875
170.045898	2231714.0
170.063599	133605.59375
172.227295	33598.808594
173.518997	273086.1875
202.101395	437.73999
290.091187	42323.269531
308.099792	153048.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123710
PEPMASS=308.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylneuraminic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123710
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123710
SCANS=4655
58.029701	24561.0
59.013699	274030.5
59.0173	69317.453125
71.013901	44278.21875
71.050003	120814.296875
72.986801	30873.199219
82.030098	34506.851562
87.001999	282596.3125
87.008499	7707683.0
87.015297	1248242.0
87.018501	273979.8125
88.175903	25323.320312
89.024498	63504.589844
89.0308	21970.099609
89.0326	22304.509766
98.060997	1392604.0
98.069	183409.0
100.040199	181128.0
101.0243	140559.59375
119.034897	169581.09375
126.056	92206.4375
128.967697	25666.0
142.051407	35327.371094
144.727493	31201.150391
170.045898	1483754.0
170.063705	111444.898438
173.189407	30301.830078
173.521606	102313.398438
202.1017	495.709991
266.062195	33821.960938
308.098785	104362.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123712
PEPMASS=308.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylneuraminic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123712
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123712
SCANS=4656
59.013599	193216.0
59.0172	42076.230469
71.050003	70286.34375
73.995598	20225.890625
87.0019	194218.796875
87.008499	5671786.0
87.015198	780314.625
87.018402	212040.203125
89.024498	36597.660156
98.060898	955569.125
98.068901	107437.898438
100.0401	116635.0
101.0243	92355.59375
119.034698	138307.0
126.055603	77254.171875
143.903503	20587.480469
165.049896	19833.820312
165.783295	22663.070312
170.045807	1053547.0
170.063507	62315.480469
173.495407	35569.71875
277.692902	24178.669922
290.089691	26432.080078
292.042297	19463.199219
308.103699	40418.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123714
PEPMASS=308.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylneuraminic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123714
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123714
SCANS=4657
83.014	63694.191406
87.009102	67186.8125
89.0242	222664.5
92.077301	38258.238281
97.855103	35673.75
98.061401	53457.320312
100.040199	238660.296875
101.0243	1007948.0
101.0327	114206.101562
107.819	39552.53125
108.2089	39864.328125
110.025299	84353.992188
115.393303	38882.320312
119.034897	1603627.0
119.045601	143727.09375
142.050797	208369.40625
170.045898	1938479.0
173.496506	105826.398438
202.101501	859.820007
220.082993	446067.0
230.067902	54142.410156
232.592499	44248.410156
266.448486	38883.351562
278.335785	38501.738281
290.088715	2533196.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123716
PEPMASS=308.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylneuraminic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123716
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123716
SCANS=4658
89.0243	78769.703125
100.0401	77613.5625
101.0242	305155.40625
101.032204	35939.429688
106.350998	23335.119141
110.025002	26966.199219
110.935303	21340.460938
113.261101	19687.949219
119.034897	529786.0
119.045097	43956.800781
142.050797	70503.296875
154.922302	18516.710938
170.045807	584666.625
202.101395	749.809998
220.082703	150194.703125
230.066406	22812.019531
252.605804	23673.660156
290.088593	819911.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123718
PEPMASS=308.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylneuraminic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123718
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123718
SCANS=4659
50.547199	37125.441406
56.0504	46300.898438
56.905102	32791.160156
58.029701	71775.242188
59.013599	629989.875
59.834499	37308.660156
69.412598	39936.660156
71.050003	286962.59375
84.045097	48376.359375
87.008499	20945290.0
88.011902	162894.40625
89.0242	144969.90625
98.060799	3211586.0
100.034302	36214.300781
100.040199	387808.5
101.0242	316807.90625
119.034897	609486.3125
126.056198	205656.296875
142.051407	51470.589844
170.045807	3309743.0
171.048904	56002.988281
173.503906	73209.59375
184.104401	36993.320312
201.071594	56001.421875
201.288101	56618.871094
220.082993	88050.546875
290.087799	94127.132812
308.099213	313333.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123720
PEPMASS=308.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylneuraminic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123720
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123720
SCANS=4660
51.874699	42981.320312
56.050301	38525.191406
56.821201	36361.609375
58.029598	72474.609375
59.013599	657103.875
64.741699	41121.128906
71.013603	52400.738281
71.050003	320100.40625
71.540802	40204.839844
73.365402	46803.070312
74.326599	35812.289062
75.254097	37606.929688
82.029404	61728.320312
84.045403	56889.699219
86.7855	56407.488281
87.008499	24849240.0
87.232498	42310.878906
88.011803	157495.09375
89.0242	149296.0
98.060799	4004428.0
100.0401	436055.1875
101.024101	384557.8125
110.0242	44145.910156
119.026703	58447.789062
119.034798	823876.0
126.056099	271763.0
132.979706	48976.429688
142.050995	75940.75
160.0634	54041.75
170.045807	3954053.0
171.048096	51993.550781
173.503998	122019.601562
201.290802	118192.0
202.872192	99684.6875
220.083298	98226.578125
290.088104	92255.578125
299.731598	39776.46875
308.098785	332225.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123723
PEPMASS=308.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylneuraminic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123723
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123723
SCANS=4661
54.034698	54128.949219
56.050201	55077.390625
58.029598	64100.46875
59.013599	610555.375
68.9673	39083.179688
71.013397	59003.828125
71.050003	283356.90625
76.636101	34462.210938
82.029404	55216.789062
84.045097	76277.148438
87.008499	22068540.0
87.018097	574359.0
88.011703	134303.296875
89.024002	126110.5
93.495399	49378.539062
98.060799	3656230.0
98.071999	90930.953125
100.0401	452189.5
101.0242	310059.3125
119.034798	658210.8125
126.056099	197377.203125
142.050797	86592.03125
158.229095	45834.480469
170.045807	3402025.0
171.049698	51893.039062
171.122803	50025.449219
201.070694	67309.796875
201.289398	60518.761719
202.872894	58531.839844
220.082199	87250.679688
282.250092	48016.878906
290.087494	75970.796875
308.098999	245755.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123725
PEPMASS=308.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylneuraminic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123725
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123725
SCANS=4662
56.050701	38345.390625
58.0298	40682.960938
59.013599	507427.3125
71.013802	47077.199219
71.049896	262651.8125
84.045097	51517.480469
86.785202	64001.96875
87.008499	19861350.0
87.018204	501493.09375
88.011902	161718.40625
89.0242	105529.296875
98.060799	3097128.0
100.0401	315045.40625
101.024101	282929.6875
119.034698	594337.375
126.056099	213359.296875
142.050903	73208.65625
170.045807	3127170.0
171.048996	45615.109375
173.482697	91931.796875
201.289795	114223.203125
202.872604	111641.101562
220.082397	68616.976562
282.756592	39512.371094
290.089111	82227.539062
308.099213	298594.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123727
PEPMASS=308.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylneuraminic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123727
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123727
SCANS=4663
54.798698	34019.671875
56.050499	52076.910156
59.013599	544398.125
71.013496	46715.691406
71.050102	236911.0
71.2686	40500.628906
73.221703	33868.449219
77.088402	38786.871094
82.029602	47082.308594
87.008499	16624920.0
88.012001	69475.53125
89.0242	116292.601562
98.060799	2744334.0
100.040001	314106.40625
101.0242	220545.90625
102.914703	38405.730469
117.210999	40242.570312
119.034698	520729.1875
122.026199	37417.890625
126.056099	205100.09375
142.050705	63219.679688
170.045807	2400797.0
201.287003	109160.203125
202.875504	94893.40625
204.316193	39662.699219
220.082703	51037.910156
228.570694	44727.070312
308.097687	222918.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123730
PEPMASS=308.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylneuraminic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123730
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123730
SCANS=4664
83.013802	31077.529297
84.080498	13403.620117
87.008797	107201.0
89.024498	238754.09375
98.061096	71921.25
100.040298	349380.40625
101.024399	1377228.0
110.025002	54159.578125
119.035103	2896047.0
120.0392	14148.44043
126.056602	19613.519531
142.050995	365538.1875
144.574707	14188.299805
160.061798	140781.5
170.046005	2771234.0
171.049194	58499.011719
184.200195	14293.889648
201.071198	20890.929688
201.290405	38272.390625
202.870499	35966.628906
220.082596	2207546.0
221.086807	20537.789062
224.994797	16546.880859
230.066498	77714.132812
235.645401	12983.769531
258.739197	12136.530273
290.088013	3332863.0
291.091095	61840.691406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123732
PEPMASS=308.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylneuraminic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123732
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123732
SCANS=4665
83.014	35566.789062
87.008797	158454.90625
89.024399	365048.3125
98.060997	55298.121094
100.040298	414948.6875
101.024399	1634213.0
110.025002	87525.46875
119.035004	3791990.0
142.050995	367826.0
160.061996	168890.09375
170.046005	3288158.0
171.049393	50398.5
200.154205	30923.189453
201.070404	49380.289062
201.272003	34446.089844
201.291	147591.09375
202.871094	150157.0
220.082703	3108863.0
221.0858	41437.71875
230.065796	89861.226562
290.088104	4352979.0
291.091309	108025.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123734
PEPMASS=308.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylneuraminic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123734
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123734
SCANS=4666
87.008598	151366.703125
87.671402	43991.871094
89.024399	254120.59375
91.883598	42736.648438
100.040199	348973.1875
101.0242	1388431.0
107.296501	44462.121094
110.024902	83357.046875
119.034897	3100615.0
120.038498	64934.050781
126.759697	41370.359375
142.050903	405613.5
160.061493	143102.5
170.045898	2791848.0
171.048401	61477.460938
173.505096	81598.15625
201.070999	105953.5
201.286407	217874.203125
202.876205	241612.59375
220.082596	2759039.0
230.066605	68190.773438
290.088501	3960645.0
291.089996	111649.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123736
PEPMASS=308.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylneuraminic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123736
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123736
SCANS=4667
87.008499	66005.0625
89.024399	185401.0
98.060898	43652.878906
100.040398	241032.5
101.024399	1025226.0
111.852402	37739.890625
112.448997	35365.960938
113.916298	33768.75
119.035004	2384176.0
142.050903	233594.796875
160.0616	130231.898438
170.046005	2011216.0
178.496704	37780.800781
179.119507	37261.078125
188.215698	37553.910156
201.070297	71764.8125
220.082596	2130429.0
230.066696	55274.699219
231.672302	34563.769531
290.088104	2944751.0
291.090088	71679.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123739
PEPMASS=308.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylneuraminic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-PFQGKNLYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123739
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123739
SCANS=4668
79.0532	24696.140625
83.013802	27063.900391
87.008698	80024.15625
88.355698	25044.480469
89.024101	129542.601562
98.060898	26778.019531
100.0401	187615.90625
101.0242	668810.875
119.034798	1494371.0
140.882996	27018.070312
142.050797	158403.40625
160.061996	48620.859375
162.857895	26614.019531
170.045898	1417072.0
201.290894	55828.640625
202.870804	74225.976562
220.082596	1331187.0
230.066406	42521.238281
290.088409	1806523.0
291.091309	30892.060547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123741
PEPMASS=323.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine-5'-phosphoric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123741
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123741
SCANS=4669
62.964001	38667.960938
63.6026	8303.349609
66.034798	11944.780273
68.013901	32052.509766
70.029701	27634.679688
70.033501	8941.650391
72.613403	10102.429688
78.953003	532741.375
78.958702	15221260.0
78.9645	2447531.0
78.9673	566887.1875
82.029503	23564.820312
94.0299	16034.129883
96.961502	260164.296875
96.9692	8142641.0
96.977097	954927.125
96.980797	293247.90625
102.481903	8546.839844
108.045097	35548.179688
110.024498	25521.890625
111.019699	2309157.0
111.029404	218742.59375
111.033699	84874.28125
120.969704	13102.05957
136.0401	33037.128906
138.979904	742370.1875
138.993195	51076.699219
138.999207	25080.949219
150.979996	638077.625
150.994995	44013.519531
152.036102	10645.5
154.052307	14079.450195
162.979996	34821.929688
164.035202	86856.976562
168.992294	17170.759766
182.046295	12503.44043
192.990494	252668.296875
211.001205	985827.8125
211.025604	42554.449219
211.036102	32363.439453
262.013092	11005.44043
280.022614	382179.3125
290.101898	8267.950195
323.028503	2685896.0
324.0336	19638.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123743
PEPMASS=323.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine-5'-phosphoric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123743
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123743
SCANS=4670
54.225601	89772.796875
60.767799	97857.796875
78.953102	1050096.0
78.958801	28219090.0
78.9646	4529472.0
78.967499	1038196.0
88.908096	91336.40625
90.097801	106014.601562
94.029503	95669.273438
96.969398	15525100.0
96.977203	1879073.0
96.981102	520986.5
111.019897	4384094.0
111.029503	440386.59375
125.555801	105847.398438
138.980103	1562509.0
141.091293	94188.921875
150.979996	1442072.0
164.036301	160357.0
192.990601	495081.3125
211.001404	1910053.0
280.022614	754395.3125
323.028992	5197510.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123746
PEPMASS=323.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine-5'-phosphoric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123746
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123746
SCANS=4671
62.170898	96435.226562
78.953102	688082.5
78.958801	17612570.0
78.9646	3033285.0
78.967598	692416.625
96.374901	115847.0
96.969398	10289640.0
96.977303	1339060.0
96.981201	395812.90625
97.110397	104833.796875
111.019897	2932666.0
111.029503	311509.90625
138.980103	1113019.0
150.980103	1042264.0
164.036804	120300.796875
183.460403	107751.0
184.764999	97171.203125
192.990601	429125.3125
202.1017	464.820007
211.001404	1561201.0
277.139008	100033.296875
280.023804	421453.90625
280.587708	97944.289062
301.919312	93756.640625
312.866302	112078.101562
323.0289	3844993.0
323.072815	157400.796875
333.696686	92457.953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123749
PEPMASS=323.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine-5'-phosphoric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123749
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123749
SCANS=4672
54.136501	57692.289062
63.151798	54522.941406
78.958801	8158893.0
78.964699	1331585.0
78.967499	273173.3125
80.027603	55460.621094
96.969398	4589019.0
96.977303	551934.0
96.980904	165047.59375
111.019897	1216559.0
138.979904	436813.3125
150.979996	394899.90625
164.036606	59918.550781
192.992905	121605.296875
202.101593	325.450012
211.001404	571282.6875
280.0224	202487.296875
282.38269	58057.890625
323.029114	1635564.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123751
PEPMASS=323.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine-5'-phosphoric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123751
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123751
SCANS=4673
78.953003	161298.203125
78.958801	4114738.0
78.9646	669782.625
78.967499	133005.09375
85.104103	25036.939453
96.969299	2312943.0
96.977203	280028.90625
96.980904	77672.296875
103.521103	26521.369141
111.019798	637462.875
111.029404	59961.128906
118.499199	24561.279297
138.979904	242013.796875
150.979996	194088.40625
182.875793	27897.410156
192.990494	83246.671875
202.101395	375.200012
211.001404	330659.90625
280.022614	121826.703125
323.028687	910432.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123754
PEPMASS=323.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine-5'-phosphoric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123754
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123754
SCANS=4674
96.971199	1062191.0
111.021599	18502.669922
120.786102	5836.660156
138.982498	314158.8125
150.982697	375963.8125
152.037704	23551.300781
164.038193	56092.308594
168.994293	11094.0
173.500504	12036.299805
174.9599	7967.890137
182.048798	40476.171875
192.993896	253603.40625
196.989807	8205.5
202.082199	16441.75
211.004807	4322239.0
220.003998	13719.370117
225.503799	5715.379883
232.895706	6591.859863
236.038406	8532.830078
262.01651	35975.96875
276.886414	17537.810547
278.901306	10325.459961
279.899109	21111.470703
280.027588	1947240.0
324.037292	79520.117188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123756
PEPMASS=323.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine-5'-phosphoric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123756
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123756
SCANS=4675
96.969498	1339277.0
111.020401	29522.140625
124.259598	16058.030273
133.085403	15948.080078
138.980194	417202.1875
150.967102	30436.949219
150.980194	440188.8125
164.035507	51628.5
173.5159	74092.796875
182.046005	50552.578125
192.990707	304679.40625
211.001297	5762103.0
212.003494	17928.910156
232.947006	18120.679688
262.012787	42778.929688
276.882111	23800.679688
278.685608	13373.870117
280.022888	2346822.0
325.502014	14954.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123758
PEPMASS=323.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine-5'-phosphoric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123758
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123758
SCANS=4676
85.901703	27477.240234
90.293999	24635.330078
96.969398	952201.8125
97.162003	27974.560547
110.505302	27854.199219
111.399902	26970.800781
121.298302	30067.779297
135.568207	31318.210938
138.979996	248813.796875
139.4086	31870.710938
150.980103	370898.3125
161.747299	25611.099609
164.035797	37018.820312
173.497406	144393.09375
182.046707	33930.011719
192.990799	238765.59375
211.001404	3988734.0
233.615601	29852.669922
262.010712	46055.769531
276.704193	27649.259766
279.895599	32424.220703
280.023285	1800370.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123761
PEPMASS=323.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine-5'-phosphoric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123761
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123761
SCANS=4677
94.435799	12788.450195
96.963303	17445.990234
96.969299	304556.40625
129.677505	13070.629883
136.688797	13568.389648
138.980103	93768.296875
150.979996	82276.65625
153.591904	14504.519531
155.979004	14162.700195
192.990494	60851.988281
211.001404	1243364.0
211.018799	23447.419922
211.025208	34618.019531
276.884308	22931.880859
278.898712	20456.699219
279.894714	54926.679688
280.023285	549632.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123763
PEPMASS=323.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine-5'-phosphoric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123763
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123763
SCANS=4678
50.973801	3110.149902
54.878399	3697.050049
55.220299	3444.75
59.013802	4483.819824
63.414501	3680.100098
78.9589	1181828.0
83.674004	3507.820068
89.516403	3980.899902
91.367203	3190.5
96.969398	640875.625
108.045403	4632.390137
111.019997	163111.796875
116.928299	4445.319824
125.495499	3425.199951
138.787003	4520.839844
138.980103	57896.050781
150.980301	50873.570312
164.034607	6204.580078
168.990295	5772.180176
178.992798	9716.959961
179.918503	7896.0
192.990707	30214.050781
198.999893	5211.930176
201.070999	4551.700195
201.289597	10164.240234
202.872803	11218.089844
202.893295	4049.879883
203.918304	4429.75
204.1306	4121.089844
211.001404	92993.351562
219.005096	7538.129883
263.940186	5947.390137
280.022705	53149.890625
323.028595	372045.8125
323.170197	13188.339844
324.03241	10271.55957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123765
PEPMASS=323.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine-5'-phosphoric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123765
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123765
SCANS=4679
50.475399	3293.469971
59.013802	3979.070068
62.695702	3901.189941
73.984398	3422.840088
78.959	669778.625
81.005898	3235.780029
96.969498	377437.3125
111.020103	91897.3125
138.980301	29826.330078
144.991394	4708.209961
150.980392	29039.039062
162.771194	3911.649902
164.035904	4667.430176
178.992798	6996.290039
179.918396	5704.540039
192.990906	13387.049805
198.999207	8404.799805
201.068695	4367.0
201.289307	15904.05957
202.873001	14203.139648
211.001495	56745.109375
219.004395	5858.419922
220.1474	4015.75
244.201202	4214.220215
263.938202	4768.22998
280.022614	29041.960938
323.028412	194997.796875
323.169586	6660.97998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123767
PEPMASS=323.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine-5'-phosphoric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123767
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123767
SCANS=4680
62.001499	3442.159912
78.9589	478979.6875
96.969299	260432.203125
110.139099	4125.390137
111.019897	70615.679688
116.697701	3634.060059
134.799393	4183.870117
138.979996	23971.259766
150.980392	17763.839844
178.991394	6158.189941
188.660797	4221.240234
192.990204	15835.94043
198.999893	5518.129883
201.070999	7613.669922
210.133408	3918.399902
211.001205	38769.539062
220.147995	5930.180176
263.943207	6085.959961
280.022888	21056.009766
323.028687	165864.203125
324.031311	5673.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123769
PEPMASS=323.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine-5'-phosphoric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123769
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123769
SCANS=4681
96.969498	1781638.0
102.232697	6466.169922
111.019997	39571.960938
138.980194	499262.5
150.980301	593886.125
152.035202	27596.169922
154.050003	10018.509766
162.980606	7909.620117
164.035294	78063.289062
164.995697	10200.379883
168.990997	26946.140625
173.483597	9793.830078
174.980698	7131.189941
182.045898	77878.710938
192.990799	371429.3125
196.985703	17416.599609
201.2883	21068.890625
202.873795	19111.019531
210.158295	11915.080078
211.001297	7161098.0
212.003403	16593.509766
220.001694	20505.980469
236.032898	15087.589844
262.012299	65889.359375
263.941406	7539.580078
280.022705	3404327.0
281.025604	8801.929688
323.167908	23747.640625
324.031708	986772.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123771
PEPMASS=323.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine-5'-phosphoric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123771
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123771
SCANS=4682
90.911903	25589.449219
96.969498	2103836.0
111.019302	39502.640625
128.3246	30034.699219
128.336899	24498.25
138.969406	35437.960938
138.980194	506128.5
150.967606	42681.109375
150.980301	734639.625
152.035706	34570.320312
164.0354	93735.773438
182.046097	77489.710938
192.990799	386324.0
201.071198	51553.320312
201.288895	42386.011719
202.872406	38780.011719
204.081497	29328.210938
211.001297	8654785.0
212.004593	118897.203125
262.012604	70322.453125
280.022614	3793097.0
281.026886	92365.007812
298.386292	36332.839844
316.715515	28857.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123773
PEPMASS=323.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine-5'-phosphoric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123773
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123773
SCANS=4683
96.969597	1549485.0
96.976799	75576.609375
119.941597	26754.470703
123.224098	31500.960938
138.980194	431696.59375
150.980392	508103.6875
151.364594	32214.900391
154.089294	31043.300781
164.035507	55844.71875
182.046204	88912.65625
192.990601	296175.5
201.289307	133488.296875
202.873199	142992.5
211.001297	7087414.0
212.004105	89082.710938
262.009796	30826.419922
280.022614	3205193.0
281.025391	69179.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123775
PEPMASS=323.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine-5'-phosphoric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123775
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123775
SCANS=4684
96.969498	1143343.0
138.980194	273404.6875
150.980301	349881.8125
152.036804	24252.160156
164.035599	46250.441406
182.047104	51146.511719
192.990707	243207.5
201.071106	31958.720703
201.288101	89656.078125
202.874802	96750.0625
211.001404	4870751.0
212.0047	90221.976562
255.707993	27592.519531
262.016205	33066.378906
280.022705	2189176.0
281.027405	54745.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123777
PEPMASS=323.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine-5'-phosphoric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123777
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123777
SCANS=4685
96.026604	20564.179688
96.969498	820823.3125
138.980301	179040.0
150.980392	232345.296875
164.034698	23344.140625
172.536194	23356.330078
192.990799	160614.203125
201.071503	47602.820312
201.288696	55444.378906
202.873596	58320.5
211.001404	3455651.0
212.003799	62257.949219
262.013214	37130.761719
280.022614	1559411.0
281.026093	39136.640625
303.108398	22849.029297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123779
PEPMASS=402.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=uridine 5?-diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123779
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123779
SCANS=4686
62.9645	19335.240234
72.074898	14346.669922
78.953102	176067.796875
78.958801	4770952.0
78.9646	777773.375
78.967499	170340.796875
96.969299	347759.0
97.158401	16577.589844
111.019798	1293482.0
111.029503	123762.101562
138.980698	31436.630859
142.563599	16139.469727
150.980606	23607.320312
158.925293	3541067.0
158.941498	241937.0
158.948502	94494.890625
173.522202	50301.050781
174.980194	85299.15625
176.935806	53383.980469
192.990707	62489.589844
211.001099	51366.578125
272.957489	182907.40625
279.419891	19242.050781
290.970398	36174.710938
305.018188	176849.296875
384.988312	39558.238281
402.995087	353622.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123782
PEPMASS=402.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=uridine 5?-diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123782
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123782
SCANS=4687
51.656601	18681.269531
57.797199	20395.390625
62.964199	37927.800781
78.953003	169930.703125
78.958801	4655703.0
78.9646	739391.5
78.9674	169674.5
96.969398	320722.90625
99.301903	16523.169922
111.019798	1443617.0
111.029503	143666.90625
138.014008	20213.509766
138.979797	21231.419922
150.981094	29218.349609
156.320297	20925.199219
158.925201	3498661.0
158.941406	228029.59375
158.948395	105523.796875
174.980301	87582.90625
176.935699	78220.757812
176.951401	19719.289062
192.990601	79206.226562
193.007706	21183.519531
211.001999	49119.769531
213.065796	20267.300781
250.029907	27946.320312
272.957611	184425.5
290.968811	46151.539062
305.018188	186154.296875
311.039886	20096.740234
323.029694	25673.039062
384.986786	61744.929688
402.995209	383950.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123785
PEPMASS=402.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=uridine 5?-diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123785
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123785
SCANS=4688
57.417599	15440.780273
62.964401	35372.109375
76.876503	15517.549805
78.953201	190361.59375
78.958801	4935527.0
78.9646	806763.1875
78.967499	173603.796875
87.987503	14216.929688
96.969398	304048.5
96.977303	45073.71875
99.832001	14738.480469
111.019897	1422294.0
111.029503	152868.796875
126.670197	13928.589844
138.980301	22020.109375
150.980698	27890.910156
158.925293	3558434.0
158.941498	234124.796875
158.948502	111123.703125
173.498703	82697.476562
174.979904	76202.726562
176.935699	73223.109375
192.990799	57809.210938
211.001404	69134.632812
211.022507	16478.539062
272.957306	232546.40625
285.479797	17473.730469
290.968506	61778.679688
305.018188	164424.703125
323.029602	24448.929688
332.549286	17686.060547
384.884491	16447.410156
384.986908	57677.929688
402.995514	335222.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123787
PEPMASS=402.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=uridine 5?-diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123787
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123787
SCANS=4689
50.6264	16502.449219
51.081699	19227.5
54.9034	16483.630859
57.946499	18776.419922
78.953102	153785.59375
78.958801	4518592.0
78.9646	709101.625
78.9674	157516.203125
85.627098	16064.69043
96.969398	351810.09375
96.977203	42132.839844
111.019798	1365592.0
111.029503	131273.703125
128.871597	18061.490234
149.891495	17367.529297
150.980103	31062.130859
158.925293	3465716.0
158.941498	220586.5
158.948303	102007.0
174.980392	86777.320312
176.936005	59504.839844
192.991196	46682.660156
202.101501	350.549988
211.003098	39267.269531
272.957611	195254.5
290.968994	50402.410156
305.018707	181178.796875
384.9841	41210.519531
402.995392	371670.90625
407.209412	17144.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123789
PEPMASS=402.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=uridine 5?-diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123789
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123789
SCANS=4690
63.439701	15679.860352
78.953102	191381.703125
78.958801	4918541.0
78.9646	801778.6875
78.9674	158913.0
96.969299	321346.90625
96.976997	35495.800781
103.9161	15986.900391
111.019798	1441791.0
111.029404	152819.40625
111.033897	50847.078125
120.971001	20030.779297
125.290199	18922.990234
138.980301	32264.390625
150.980103	29896.119141
158.925201	3582876.0
158.941406	231430.59375
158.948395	114369.796875
174.979996	90030.9375
176.935806	55339.519531
192.990997	84093.226562
211.002701	36624.519531
272.957001	222814.40625
290.967896	54347.25
294.077209	18775.830078
305.017914	206012.09375
323.029114	33866.910156
384.985992	65306.890625
402.995697	483090.09375
408.580505	17724.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123791
PEPMASS=402.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=uridine 5?-diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123791
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123791
SCANS=4691
111.013603	16200.790039
111.021698	58365.0
119.4533	12240.900391
126.446899	12596.320312
139.236801	12175.410156
158.925293	1095261.0
158.941498	68419.632812
163.170303	15427.240234
174.9814	27592.25
176.936295	51652.851562
192.990799	123641.0
202.101395	804.659973
272.957397	190792.296875
281.128296	16982.060547
290.967987	921936.875
305.018402	6824779.0
305.060608	239131.0
305.080109	181611.203125
306.021088	108787.0
359.98999	63908.25
363.786285	19162.449219
384.985107	1841259.0
385.990814	41168.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123794
PEPMASS=402.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=uridine 5?-diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123794
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123794
SCANS=4692
111.014503	14318.459961
111.021599	76418.132812
111.195099	10976.879883
125.855499	9452.0
136.247604	10716.790039
138.061005	10895.25
154.982407	11467.94043
155.440994	12039.730469
158.925293	1029014.0
158.941498	71181.34375
172.977493	14176.080078
176.936203	57667.171875
192.990494	142246.90625
202.101501	892.640015
202.111893	40047.050781
272.957489	192821.703125
290.967987	887456.375
305.018402	6775396.0
305.060791	240460.203125
305.080292	188665.796875
306.02121	122911.601562
307.3685	15945.290039
359.98999	90854.679688
384.985107	1745637.0
385.990692	32697.439453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123796
PEPMASS=402.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=uridine 5?-diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123796
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123796
SCANS=4693
111.0215	70143.351562
158.925201	935541.1875
158.941498	65620.648438
172.434097	15480.209961
176.936798	43431.28125
192.990402	154601.0
202.101501	906.530029
202.111893	56370.78125
203.826904	20007.970703
230.429398	20692.970703
272.957214	154357.5
290.968109	751139.625
305.018402	6071723.0
305.060913	227011.40625
305.079895	154846.0
306.0224	97793.6875
313.065491	22888.380859
359.990295	71790.6875
384.985107	1312115.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123799
PEPMASS=402.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=uridine 5?-diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123799
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123799
SCANS=4694
108.609703	11504.230469
111.021698	64525.898438
111.171997	11014.719727
158.925293	875835.125
158.941498	58822.609375
176.936096	43550.070312
192.990799	127405.5
202.101898	985.320007
272.957489	129990.601562
290.967896	704427.625
291.007385	21267.539062
305.018402	5335733.0
305.060913	182711.0
305.080109	145205.09375
306.021301	90047.726562
359.989197	48212.710938
384.985107	1219257.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123801
PEPMASS=402.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=uridine 5?-diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123801
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123801
SCANS=4695
107.655502	5014.459961
111.021599	53152.578125
113.495499	5502.089844
134.507797	6934.290039
158.925293	772076.125
158.941406	53983.398438
158.948898	24622.070312
161.681198	7092.549805
174.980698	11632.950195
176.936005	31349.119141
192.990707	82228.617188
194.387207	9498.599609
202.101501	952.179993
262.014008	8365.660156
272.957703	123370.101562
290.967896	634895.8125
291.007996	21147.0
305.018311	4496035.0
305.060699	159072.703125
305.080292	124699.203125
306.021393	72181.84375
313.187012	9587.110352
359.989685	51956.5
384.984985	1049211.0
385.071106	26262.609375
385.987915	24924.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123803
PEPMASS=402.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=uridine 5?-diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123803
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123803
SCANS=4696
62.964001	18220.619141
65.150703	13514.879883
78.9589	5529282.0
96.969398	384075.09375
107.058601	11797.799805
111.019997	1559560.0
112.023499	19073.580078
136.774094	12750.230469
138.980392	20607.560547
146.985397	16828.939453
150.980896	19894.150391
158.925507	3573034.0
174.980103	85087.382812
176.935898	73277.34375
192.990799	79408.382812
201.071396	10181.049805
201.288605	14732.290039
202.871704	12313.070312
211.001495	64130.671875
238.875305	11549.120117
272.957214	392466.90625
280.022888	15960.799805
290.967712	120871.5
301.12381	10794.719727
305.018188	426190.6875
306.02179	23002.939453
308.83139	11694.549805
323.027893	74009.328125
324.035706	11957.099609
384.984406	74510.007812
402.994995	271756.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123805
PEPMASS=402.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=uridine 5?-diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123805
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123805
SCANS=4697
50.481499	12512.639648
74.6978	10313.179688
78.959	5547274.0
83.473297	10853.870117
96.969498	360981.5
111.020103	1538030.0
112.023697	26526.519531
112.250603	11685.839844
132.623596	14596.450195
138.979202	26279.279297
146.985107	15211.730469
150.979996	17772.550781
158.925507	3379522.0
174.980194	82730.578125
176.935898	77630.523438
192.990997	88110.453125
201.071793	14425.339844
211.001205	65789.601562
272.957092	362165.1875
273.962311	17608.300781
290.967499	116520.0
305.018005	430296.5
306.018402	20994.679688
323.028595	57917.449219
354.088501	12951.55957
384.984406	68811.226562
402.994507	261736.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123807
PEPMASS=402.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=uridine 5?-diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123807
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123807
SCANS=4698
53.487999	12839.099609
64.935303	13218.799805
78.229401	13133.669922
78.959	5954347.0
83.534698	11613.919922
96.969398	366882.0
102.429901	12899.629883
107.482399	11292.139648
111.019997	1711948.0
112.023697	27780.660156
128.529694	12977.55957
136.964493	13073.110352
138.979797	28671.390625
146.984406	19631.390625
149.940903	10780.44043
150.980392	15216.099609
158.925507	3785357.0
174.980301	122057.898438
176.936005	65127.878906
192.990997	106147.796875
201.070801	24832.740234
201.291702	19410.519531
202.869705	18288.849609
211.001907	61026.199219
238.786102	11688.55957
272.957214	427127.8125
278.217194	13018.519531
290.967987	141927.90625
305.018188	433158.5
306.023499	19095.470703
311.816711	13509.349609
323.028595	80708.460938
359.985199	14286.679688
384.984009	82527.023438
402.995087	313563.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123809
PEPMASS=402.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=uridine 5?-diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123809
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123809
SCANS=4699
51.753502	12701.080078
57.416	12001.769531
78.959	5038040.0
96.969498	376124.3125
97.875298	10804.209961
111.020103	1441416.0
112.023598	28205.130859
126.1315	12016.320312
136.964996	14688.230469
138.979996	18957.160156
150.979996	16163.070312
158.925507	3256329.0
174.980103	80903.046875
176.935593	79952.4375
192.990799	85862.039062
195.606293	12037.580078
201.072403	20869.369141
201.289093	25741.740234
202.873703	25066.570312
211.001495	50295.910156
262.012512	16006.959961
272.957092	345537.5
290.967896	93561.328125
305.018097	433459.59375
306.020508	14394.839844
323.028412	52682.070312
384.984192	96766.101562
402.994995	327119.40625
403.995514	16069.69043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123811
PEPMASS=402.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=uridine 5?-diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123811
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123811
SCANS=4700
52.3965	9603.870117
62.964001	15356.639648
67.616898	10090.379883
78.9589	4500748.0
93.904404	11120.900391
96.962799	15753.360352
96.969398	304843.5
111.019997	1295783.0
112.023499	24817.960938
118.534698	11557.080078
138.979797	17172.599609
150.980194	15366.980469
153.867493	12010.070312
158.925507	2832355.0
162.904205	10376.870117
174.980301	68489.726562
176.936005	63444.820312
188.093307	11388.469727
192.990707	80792.96875
201.287704	26262.150391
202.875595	34590.949219
206.384293	9733.969727
211.001404	58166.628906
254.949097	12528.669922
272.957214	337793.8125
290.967285	103696.796875
305.017914	391139.6875
306.02179	20666.710938
323.028198	78162.476562
384.984802	82171.90625
402.994995	313962.1875
403.995087	11901.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123813
PEPMASS=402.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=uridine 5?-diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123813
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123813
SCANS=4701
111.021896	40806.269531
116.964104	8974.240234
131.445602	8091.109863
139.981598	9892.740234
158.9254	993764.625
174.980392	21048.349609
176.935898	44934.140625
192.990707	129810.601562
201.072495	12335.94043
201.292297	33948.761719
202.870102	27127.320312
202.890594	10813.179688
264.197113	10228.839844
272.957397	188952.796875
290.968201	1001988.0
291.973511	16479.650391
305.018585	7524029.0
306.021606	260851.0
359.990906	86489.40625
379.235413	10892.75
384.985901	1893814.0
385.988892	90870.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123815
PEPMASS=402.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=uridine 5?-diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123815
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123815
SCANS=4702
111.022202	51745.238281
116.095703	9726.30957
121.343102	11248.55957
125.414902	10884.879883
126.948799	12117.030273
133.434906	12999.540039
142.9077	12554.110352
152.345505	15348.330078
158.925507	1096862.0
174.980606	29891.699219
176.936295	34892.078125
192.990799	135386.296875
201.288406	51605.628906
202.874298	40974.429688
272.957214	175646.09375
290.968201	1041129.0
291.971313	45959.140625
305.018585	8139227.0
306.021698	318132.90625
359.990814	58072.421875
384.985809	970878.3125
385.989502	45357.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123817
PEPMASS=402.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=uridine 5?-diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123817
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123817
SCANS=4703
111.014397	13615.669922
111.021797	34775.289062
115.106697	12433.740234
121.497398	12553.099609
124.105904	12098.259766
158.9254	825122.6875
170.319305	16892.890625
176.935898	33681.269531
192.990906	113669.601562
201.071899	23795.490234
201.290298	43151.371094
202.871597	32282.380859
272.957489	139049.703125
285.766388	18424.720703
290.968201	785956.125
305.018585	6486608.0
306.02179	261762.5
359.990295	68714.992188
384.985809	748922.375
385.989197	37052.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123819
PEPMASS=402.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=uridine 5?-diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123819
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123819
SCANS=4704
109.709999	9184.709961
111.022202	28915.880859
112.102402	11578.589844
158.925507	606162.125
176.9366	15321.820312
192.990799	88236.078125
201.071106	37498.699219
201.291504	51442.789062
202.870804	46193.109375
272.957611	104046.703125
290.968201	562433.875
291.971008	21442.640625
305.018585	4514474.0
306.021606	167537.90625
311.454712	15799.519531
359.991394	33387.128906
384.985809	529489.0
385.98941	19157.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123821
PEPMASS=402.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=uridine 5?-diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123821
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123821
SCANS=4705
107.422096	6450.950195
111.021301	23477.689453
158.9254	434516.1875
176.936295	24217.5
192.990707	48167.449219
201.070999	13814.480469
201.285599	31081.529297
202.876495	35246.148438
272.957611	79145.539062
290.968109	405753.8125
291.97229	11228.660156
305.018585	3322279.0
306.021698	128931.203125
359.990204	26537.029297
378.699188	13085.009766
384.985809	402258.5
385.989502	16019.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123823
PEPMASS=442.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123823
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123823
SCANS=4706
62.486698	3925.25
62.9641	6938.160156
76.228203	4596.060059
77.068901	5272.490234
78.953201	43807.011719
78.958801	1160619.0
78.9646	196025.203125
78.967499	41688.609375
96.063103	4752.589844
96.969299	30540.279297
107.036598	5407.759766
120.383797	4534.009766
125.664299	4513.379883
133.015594	81803.789062
133.027695	7065.109863
150.042007	460072.3125
150.056793	33062.808594
150.063599	14602.0
151.046402	6687.02002
158.825607	4607.870117
158.925293	835593.625
158.941605	56453.570312
158.948502	24271.390625
166.380203	4367.049805
173.498505	10052.950195
174.980103	14558.540039
176.936295	9132.070312
192.990799	5770.410156
211.001495	14474.580078
230.009003	7118.910156
272.957794	26568.619141
344.040192	73257.90625
424.008698	6527.160156
442.017914	56025.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123825
PEPMASS=442.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123825
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123825
SCANS=4707
62.964401	8372.969727
69.629303	4815.850098
78.953102	45956.53125
78.958801	1256139.0
78.9646	203395.90625
78.9674	47070.710938
82.333298	4583.169922
82.523697	4623.27002
85.467796	4513.390137
85.474297	4060.699951
96.969398	37342.160156
107.036499	11052.089844
107.0438	6005.890137
108.0205	6324.950195
113.389198	4836.779785
120.969002	5215.47998
126.030899	6608.919922
133.015594	86996.203125
150.041901	462108.6875
150.056793	33258.378906
150.063507	14254.830078
158.925201	860398.375
158.941406	55207.230469
158.948395	28705.769531
174.979797	16003.230469
176.934799	8895.179688
192.708694	4993.560059
192.991104	6323.200195
202.101395	397.25
211.002808	10760.94043
217.852402	5540.089844
230.009094	9139.700195
232.111496	6214.330078
272.956909	27395.119141
277.918213	5217.47998
344.040314	88322.070312
384.528015	4877.830078
424.007202	9665.040039
442.017303	69331.9375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123827
PEPMASS=442.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123827
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123827
SCANS=4708
62.964298	5260.169922
63.967899	4256.72998
69.457497	4759.910156
78.953102	43614.441406
78.958801	1208901.0
78.9646	188055.203125
78.9674	42608.210938
96.969398	33231.878906
107.036499	7679.310059
126.030998	6201.02002
133.015594	72060.9375
150.041901	483050.90625
150.0569	32105.0
150.063293	13974.110352
150.774704	4094.070068
158.925201	876673.875
158.941406	55445.238281
158.948303	26636.310547
174.980301	9772.700195
192.991699	9265.860352
199.696594	3669.149902
202.101395	305.429993
208.546997	4341.580078
210.562607	3798.98999
211.001404	12594.620117
230.009094	7846.790039
272.957397	27576.259766
290.969513	4547.720215
344.040009	79910.570312
442.017914	64449.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123829
PEPMASS=442.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123829
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123829
SCANS=4709
54.879501	3700.070068
60.9995	3442.659912
68.1511	3998.820068
78.953102	42350.800781
78.958801	1163092.0
78.9646	187849.0
78.967499	42874.460938
82.332802	3868.030029
96.969398	31589.160156
117.529198	3558.820068
126.031197	5255.240234
133.015594	88546.109375
133.027695	6344.850098
150.042007	441462.09375
150.056793	31386.269531
150.063904	15710.900391
151.045105	5152.879883
158.925293	814533.875
158.941498	54322.101562
158.948395	23381.25
162.981003	3976.290039
174.980499	9208.450195
175.482407	3319.370117
176.936401	5725.129883
192.992294	6442.560059
202.1017	363.480011
204.548096	3563.669922
211.001907	13295.150391
213.301605	3642.51001
230.008698	8964.519531
272.957489	28205.789062
344.040588	72233.117188
362.046692	4179.569824
409.72821	3867.159912
424.010315	5539.129883
442.017914	65710.882812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123832
PEPMASS=442.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123832
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123832
SCANS=4710
62.964401	6997.77002
68.226097	3471.070068
78.953201	43784.148438
78.958801	1179712.0
78.9646	189184.90625
78.967499	41919.738281
88.489304	4107.669922
96.969299	30505.119141
103.179001	3981.530029
107.036797	5808.870117
133.015594	83296.726562
133.027695	7112.450195
150.042007	486790.5
150.0569	34640.480469
150.063904	16415.599609
151.046295	6811.930176
158.925293	834193.8125
158.941498	54017.371094
158.948502	27892.759766
174.980194	12954.009766
176.937698	6472.939941
192.991806	6505.439941
202.1017	359.25
211.001495	12389.740234
230.010803	7326.040039
272.957214	26194.960938
308.238708	3864.290039
344.040405	75088.703125
345.042206	3985.73999
362.0513	6945.080078
378.773193	3579.370117
424.010712	5900.97998
428.549713	3844.439941
442.017914	71113.65625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123834
PEPMASS=442.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123834
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123834
SCANS=4711
126.7024	2865.290039
127.738701	2507.830078
133.013596	41389.75
136.185303	2985.780029
150.039795	357970.5
150.054596	25651.080078
150.061295	10595.400391
151.044098	4628.100098
158.922806	133922.0
161.841797	2969.040039
202.075699	16201.089844
202.098602	858.460022
230.005707	10675.049805
249.448593	3592.399902
290.963715	18001.730469
344.035309	3154251.0
345.038086	81942.726562
416.061707	4092.449951
424.00061	105905.5
425.002014	4197.47998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123836
PEPMASS=442.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123836
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123836
SCANS=4712
118.966904	2466.330078
133.013596	42764.519531
140.003601	2578.129883
141.091599	2718.01001
141.285095	3295.669922
150.039902	368045.3125
150.054596	25642.400391
150.061295	12239.169922
151.044495	6839.569824
158.922897	134565.5
173.516006	6839.310059
192.989807	4704.290039
200.042297	3303.050049
202.075699	15719.19043
202.098404	829.070007
202.108902	9855.879883
214.8479	3728.590088
230.005798	9172.969727
251.8638	3592.679932
263.08371	4037.209961
272.952393	3925.600098
290.9646	17249.169922
297.172211	3704.47998
344.0354	3232062.0
345.038208	86872.632812
424.001099	106860.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123838
PEPMASS=442.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123838
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123838
SCANS=4713
119.490196	2261.340088
133.015594	42928.949219
150.042099	390725.59375
150.0569	28229.199219
150.063599	11419.339844
151.630997	3018.300049
158.925201	138382.296875
182.134705	3079.780029
202.101593	840.049988
230.008499	14235.759766
256.327209	3943.219971
290.968109	19034.830078
344.040588	3320712.0
345.043091	90396.8125
424.007385	98760.757812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123840
PEPMASS=442.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123840
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123840
SCANS=4714
119.962502	2584.110107
133.015793	40159.71875
133.028107	6717.220215
144.4785	3532.850098
150.042099	365754.8125
150.056793	25758.710938
150.063599	12044.540039
151.046494	4091.23999
158.925293	134344.40625
158.941498	10485.759766
202.101501	847.190002
202.111893	11361.370117
230.008804	11354.219727
272.958099	5738.029785
290.967896	15174.139648
344.040588	3336338.0
344.116089	84554.078125
345.043304	90796.03125
424.007111	98599.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123842
PEPMASS=442.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123842
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123842
SCANS=4715
130.977402	3406.090088
133.013504	44959.5
133.025604	8232.870117
134.404404	3044.639893
143.672607	3459.530029
148.018097	3317.570068
150.039795	404917.3125
150.054596	30598.089844
150.061401	13125.860352
151.043198	4030.959961
158.922806	132982.0
158.939301	8956.19043
165.909302	3531.23999
202.075699	14761.700195
202.098495	786.309998
223.992294	4122.879883
230.005203	13914.200195
272.954498	7773.830078
290.963715	19629.140625
335.333405	4481.72998
344.035309	3610519.0
344.110504	89538.867188
345.037994	96693.96875
424.000885	112689.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123845
PEPMASS=442.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123845
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123845
SCANS=4716
68.749901	3305.330078
78.959	1262993.0
96.969498	29520.220703
107.036499	5554.009766
108.020599	4647.399902
120.497803	3988.47998
133.015701	63120.75
150.042206	433363.0
151.045395	11029.919922
158.925507	778657.3125
174.979996	10694.830078
176.936401	4460.580078
192.991394	6452.359863
201.072205	4931.25
201.285507	6157.22998
202.876694	6956.629883
211.001205	11819.580078
230.009094	9611.349609
272.957092	44880.511719
290.961792	4817.680176
344.040314	180089.0
345.042999	11034.839844
362.05249	8639.910156
418.284302	5164.799805
442.016602	10802.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123848
PEPMASS=442.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123848
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123848
SCANS=4717
56.621201	3276.919922
62.964001	5252.379883
67.555298	3524.25
69.609703	3340.5
78.959	1207643.0
96.969398	32444.439453
102.258202	3498.189941
107.036499	4606.089844
108.020203	4842.879883
108.403702	3992.629883
108.5924	3628.080078
133.015594	62363.601562
150.042206	416618.1875
151.046295	5249.109863
158.925507	773779.375
174.980103	13535.379883
176.936996	4420.580078
192.991501	5270.649902
201.071899	5699.669922
201.287994	11068.349609
202.874405	11377.5
211.000595	14441.089844
230.007401	13666.599609
272.956909	43562.128906
290.966705	7030.080078
344.040192	189022.59375
345.044403	9583.009766
362.0513	5545.149902
418.312805	5229.879883
442.016907	9967.870117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123850
PEPMASS=442.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123850
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123850
SCANS=4718
62.9641	4459.919922
63.714901	3154.26001
66.168404	3212.689941
78.9589	1248842.0
83.6651	3805.060059
85.332298	3789.610107
89.568001	3582.459961
96.969398	34137.0
108.020203	4748.470215
133.015594	64439.640625
150.042206	403668.40625
151.045807	7664.430176
158.925507	767380.3125
169.541901	3490.080078
174.980499	11620.5
176.936493	4747.100098
192.991302	7614.430176
201.070602	4790.75
211.001099	17206.099609
230.008896	11721.679688
272.957001	35783.128906
290.967194	5692.97998
344.040314	211891.09375
345.042786	7356.509766
362.053802	7175.209961
418.331207	4101.069824
424.008789	4574.240234
442.016907	14459.150391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123852
PEPMASS=442.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123852
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123852
SCANS=4719
65.966003	3300.629883
78.959	1098734.0
91.477898	3524.26001
96.969498	27452.669922
99.528801	3402.070068
107.036201	3637.070068
108.020599	4717.439941
119.296799	3612.209961
133.015594	55181.53125
150.042099	383610.5
151.044907	6502.629883
158.925507	693481.3125
174.980698	12109.69043
176.936401	5990.970215
192.990997	10371.110352
201.070297	6248.720215
201.288696	13063.259766
202.872803	9626.580078
211.001297	10504.599609
217.712494	3932.879883
230.008194	9758.179688
272.957214	49126.980469
290.970001	5068.100098
344.040192	179993.40625
345.043396	8276.349609
362.052307	5845.470215
418.309204	4721.430176
442.018097	9509.30957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123854
PEPMASS=442.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123854
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123854
SCANS=4720
57.044201	3501.419922
62.285	3388.76001
62.964199	3693.22998
77.767303	4241.299805
78.9589	1220127.0
96.969398	32934.289062
107.0364	6659.330078
108.020401	4071.879883
126.030098	4676.029785
133.015793	62257.480469
136.9655	4924.660156
150.042206	379175.6875
151.046494	4172.580078
158.9254	705291.875
173.502899	6009.5
174.980103	13717.320312
176.936798	5125.649902
192.990799	7634.75
201.070908	6257.02002
202.873993	6207.120117
211.001007	14901.330078
230.008408	7627.120117
272.957092	39539.058594
344.040497	173489.40625
345.041595	7761.0
362.054901	5802.490234
397.389709	3784.350098
418.313599	7255.899902
442.015594	13073.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123856
PEPMASS=442.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123856
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123856
SCANS=4721
123.901001	2366.23999
133.015701	59001.019531
143.1203	3343.540039
150.042206	506638.0
151.045105	8315.339844
158.925507	180964.59375
180.289993	3208.790039
186.462097	4105.040039
192.992096	4166.97998
201.071106	4954.390137
201.288895	8503.410156
202.872101	9401.889648
221.362595	3528.209961
230.007996	17424.830078
290.967712	30523.970703
323.02829	7977.620117
342.288391	6706.709961
344.040314	5582327.0
345.042694	248845.09375
345.807495	9163.070312
362.049805	4827.910156
364.399292	4092.850098
422.738007	6946.490234
422.799011	6679.180176
424.006592	246090.703125
425.01059	18808.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123859
PEPMASS=442.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123859
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123859
SCANS=4722
126.391197	2775.790039
131.887604	3588.23999
133.015793	52433.179688
146.024307	3067.830078
150.042206	465543.3125
151.045105	10496.139648
158.910507	8388.049805
158.925507	174354.296875
184.372299	4063.070068
190.856995	3763.719971
192.991196	4939.560059
201.287399	15416.219727
202.873993	16174.370117
230.008102	15624.0
272.957306	9306.19043
290.968109	27626.279297
323.027802	7992.089844
342.285309	8919.929688
344.040405	3925105.0
345.042908	179486.90625
345.807007	8701.209961
422.674011	5656.799805
424.006409	17452.939453
433.372406	4312.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123861
PEPMASS=442.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123861
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123861
SCANS=4723
129.443405	3061.01001
133.015503	47665.21875
150.042206	424086.1875
151.046295	6740.549805
158.9254	156626.90625
161.192902	3713.73999
201.287903	14107.080078
202.874298	17069.839844
230.008194	17113.240234
246.901794	4425.569824
272.958008	7318.120117
290.967896	22650.349609
323.027405	6681.089844
342.287415	9856.209961
344.041107	3779233.0
345.043701	163172.5
345.810211	5491.620117
380.219391	5069.430176
422.716888	5920.47998
424.009003	18204.400391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123864
PEPMASS=442.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123864
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123864
SCANS=4724
133.015594	43372.179688
134.199203	3063.179932
150.042099	375607.5
151.045807	10878.620117
158.9254	137157.59375
172.216705	3076.409912
173.247406	3150.840088
185.462402	4088.139893
201.070908	6095.72998
201.288193	18211.310547
202.874298	18101.699219
230.008804	20488.689453
261.778992	3715.560059
272.958405	4635.620117
290.968811	19349.619141
308.629395	4143.879883
342.284912	10170.889648
344.041107	3313121.0
345.043793	156000.40625
345.809113	8392.509766
424.007904	17699.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123867
PEPMASS=442.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Guanosine diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=QGWNDRXFNXRZMB-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123867
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123867
SCANS=4725
133.015701	35396.378906
150.042099	339298.3125
151.045395	5223.310059
158.925507	120231.296875
201.072403	5883.72998
201.292603	11286.009766
202.869797	10860.219727
230.008301	11781.889648
238.916595	4294.850098
290.968597	17809.25
323.029907	7445.029785
337.060089	3813.350098
342.295593	5033.72998
344.041199	2906894.0
345.043701	124928.203125
345.798096	4460.109863
422.206299	4484.569824
424.007996	12535.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123869
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123869
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123869
SCANS=4726
52.576099	74416.75
55.832199	76599.8125
59.014	149286.0
61.729599	88456.5625
61.733299	77417.796875
63.66	63882.710938
66.009598	213123.59375
67.030197	118974.101562
68.0252	995952.8125
69.009499	153043.5
73.220802	66279.59375
81.0457	213851.703125
84.045403	180637.203125
85.029297	85612.898438
92.050301	908937.375
94.041397	157282.90625
95.036003	1061479.0
95.043602	161836.5
96.019897	210416.0
96.026398	79875.53125
96.056702	198459.0
97.052399	97626.929688
98.036102	144210.796875
102.055801	809502.0
106.040703	237542.0
106.048103	92505.976562
108.056396	213464.296875
117.046501	95876.9375
119.036102	292187.59375
120.046097	81564.882812
121.029503	97055.773438
121.051804	898374.3125
123.067497	833362.125
123.078102	101385.398438
128.035202	7692805.0
128.046906	630878.8125
128.052002	279733.09375
129.019608	77371.1875
129.760498	70786.34375
133.052094	107617.0
135.056305	558219.375
135.0681	444383.6875
136.040405	478332.40625
138.042007	932853.375
140.058395	141724.296875
146.0457	1236678.0
146.059799	145643.296875
147.056595	174777.0
148.041199	154527.0
149.047104	137452.40625
161.072601	156637.40625
164.057693	1216351.0
173.072906	81120.429688
173.522507	143192.40625
177.103104	1386867.0
178.074005	131569.0
189.1035	254413.0
199.100204	130698.101562
221.093201	487120.8125
228.125397	2480261.0
230.095001	166294.90625
233.093307	433342.1875
242.196503	75150.882812
271.1315	1307544.0
272.115601	2280624.0
281.117706	159687.59375
313.178711	356309.40625
314.138397	97886.273438
315.121307	4202689.0
316.123993	218423.90625
325.103912	90303.046875
339.157501	194402.203125
343.115997	972761.625
357.168915	969074.625
382.161804	192906.703125
400.174103	438888.90625
444.164703	150816.296875
472.158813	1966445.0
473.165588	135135.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123871
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123871
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123871
SCANS=4727
52.552502	104194.101562
58.711601	96189.90625
59.013802	150255.203125
65.8423	90343.828125
66.009598	333172.09375
66.013199	124892.398438
68.0252	872261.875
69.009804	198420.90625
75.107399	90589.453125
81.046097	202186.5
84.045601	244431.703125
92.0504	979070.625
92.057404	225384.90625
93.154701	102932.296875
94.040802	318456.0
95.036003	1101350.0
96.020599	202285.40625
96.056801	181202.703125
97.052498	96921.023438
98.036201	217859.0
102.055801	1087040.0
106.041199	171516.296875
108.057098	203653.59375
119.036301	204832.203125
121.051804	715722.625
123.067497	870645.8125
123.0784	191830.796875
128.035202	8877442.0
128.047104	761678.625
128.052597	279605.59375
129.039307	133973.0
133.052505	196800.296875
135.056305	818874.375
135.067902	662299.875
136.040207	574924.125
136.052597	221730.59375
138.041901	1049751.0
140.058807	105982.898438
146.045807	1411616.0
147.056702	257725.296875
147.068497	108659.0
148.040207	320884.59375
149.072205	184714.203125
161.0728	215298.09375
164.057693	1255194.0
173.072601	115678.296875
177.103302	1547325.0
178.073196	127395.203125
189.102798	291629.1875
199.099792	150154.90625
221.093094	584095.875
228.125397	3087573.0
230.094894	228913.40625
233.093094	440643.5
271.131592	1574665.0
272.115509	2118967.0
281.118011	238674.59375
297.148407	100163.203125
313.178314	421031.3125
315.121307	5710147.0
316.12439	160892.296875
338.178589	101504.0
339.158997	310383.59375
343.116089	1332984.0
357.167999	919995.875
382.162109	303003.0
400.17511	629944.625
410.164307	128921.703125
444.161591	184245.09375
472.158813	2358317.0
473.162689	138548.703125
476.429688	94426.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123874
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123874
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123874
SCANS=4728
60.993301	125978.703125
66.009598	310161.3125
67.030403	147033.09375
68.0252	872304.625
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81.045601	348766.6875
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101.871101	113188.398438
102.055801	925438.6875
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108.056801	229520.59375
119.037102	259793.5
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133.052307	235625.296875
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135.067993	451818.40625
135.078201	142734.09375
136.040298	375620.3125
136.051407	135758.703125
138.041901	1035474.0
140.058395	171978.796875
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148.041306	240363.5
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172.014694	134816.40625
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178.074295	170652.0
181.735504	127586.703125
187.371399	112728.796875
189.103699	305333.8125
206.295807	107219.0
215.078796	100398.296875
221.093399	490835.90625
225.361404	115498.5
228.125504	2790757.0
230.093506	309968.6875
233.093307	355786.09375
256.492493	124212.296875
271.131195	1309227.0
272.115387	2206742.0
272.21701	108703.898438
281.117401	172099.203125
313.179291	407795.90625
314.138611	125175.203125
315.121307	4931454.0
316.123413	202794.703125
339.158203	258803.09375
343.115906	1236078.0
357.167999	1090089.0
382.163605	340133.3125
400.175598	452552.3125
423.716797	122196.5
444.168915	199309.59375
472.158813	2359010.0
473.158997	200513.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123876
PEPMASS=472.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123876
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123876
SCANS=4729
52.685902	8706.94043
55.824299	6929.529785
59.013599	78688.90625
59.0173	16359.599609
66.009499	144746.296875
66.014099	32860.398438
67.0299	50767.789062
67.034401	17061.199219
68.0252	452031.90625
68.0298	85766.1875
69.009201	111030.101562
69.013802	22000.439453
80.025803	9222.290039
81.032898	25487.490234
81.045502	146716.203125
81.051498	22413.369141
82.030197	10331.339844
82.041397	18620.169922
84.045097	98141.773438
84.0513	15238.580078
85.029198	47576.910156
92.0504	488955.5
92.057602	64653.960938
93.020599	17723.869141
93.045998	9959.830078
94.004501	14111.69043
94.040901	123473.898438
94.048103	17906.509766
95.036003	472359.6875
95.043701	63726.679688
96.020103	99568.351562
96.056396	83038.40625
97.051598	55035.089844
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100.004303	8739.330078
100.040497	19276.449219
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102.055801	484150.8125
102.064201	53590.230469
106.040802	95823.828125
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108.056503	111723.703125
111.031097	30461.099609
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118.0411	22698.769531
118.066101	22786.820312
119.036201	138706.09375
119.046501	14928.410156
120.0457	24614.919922
120.055	11225.879883
121.029297	33876.011719
121.051697	428333.0
121.0625	39740.179688
122.035896	27656.699219
122.055496	7945.47998
123.067497	352338.0
123.078697	32534.509766
124.051399	30068.740234
124.061302	13743.490234
128.035095	3967413.0
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129.019608	21462.390625
129.038498	56409.238281
129.050293	13398.169922
131.061203	13757.669922
132.020401	9072.639648
133.051895	69635.640625
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138.042007	453328.40625
138.055298	29461.339844
139.0625	16781.089844
140.057693	58376.890625
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141.906204	7657.370117
145.052597	12957.25
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149.034195	10107.769531
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150.042007	39600.140625
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162.092407	40385.671875
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163.062607	49453.929688
164.057693	620111.625
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165.063599	10235.80957
166.074493	14106.820312
173.072006	33889.339844
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176.057693	38103.820312
177.103195	665628.0
177.122498	33947.320312
178.073395	66424.429688
178.107407	16361.94043
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187.088394	10471.429688
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201.116394	13598.070312
202.100693	408.130005
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205.085602	16276.389648
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228.152893	53849.828125
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230.093704	97903.296875
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234.097702	9232.030273
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240.078201	9523.230469
245.103302	24892.210938
253.120895	26387.259766
254.105896	14142.480469
271.1315	600107.3125
272.115509	908912.8125
272.168488	24148.070312
273.117706	33156.019531
281.115692	88427.882812
295.168793	26638.710938
296.129913	16372.549805
297.113892	13047.679688
297.146698	42234.710938
300.110413	55344.488281
313.178497	163665.09375
314.137207	49723.28125
314.172302	9274.509766
315.121307	2107185.0
315.165192	65858.453125
315.186096	55469.078125
316.123596	105871.296875
325.10611	43495.398438
330.157715	9099.290039
332.173492	38866.160156
338.174713	35061.390625
339.158203	100654.398438
340.158386	14747.030273
343.116211	416252.0
344.119385	21742.789062
356.185699	26127.779297
357.168304	297811.90625
382.163605	44386.839844
400.175293	36107.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123879
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123879
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123879
SCANS=4730
59.013699	62935.941406
59.0173	10271.139648
66.009598	110070.5
66.013901	20620.429688
67.0299	43738.53125
68.001602	9298.870117
68.0252	397927.8125
68.0299	72695.992188
68.909302	8936.549805
69.0093	78807.5
69.013802	16246.299805
71.013901	9014.820312
72.467499	8120.160156
81.0336	13764.120117
81.045601	112202.296875
81.051498	17011.080078
82.029999	10435.540039
82.041199	16592.539062
84.045197	81617.773438
85.029297	36617.210938
92.0504	418351.40625
92.057701	52221.179688
93.021004	18192.25
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95.036102	452751.3125
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96.020203	78448.75
96.056503	92689.320312
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100.004097	14457.240234
100.040298	23441.769531
102.055801	426846.59375
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120.053902	7949.689941
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230.093704	83389.34375
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235.110001	10467.44043
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253.121506	19092.050781
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271.131714	483303.1875
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295.167999	22769.570312
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315.18689	44447.039062
316.123901	72981.296875
325.105804	26840.050781
332.173309	35997.300781
338.173401	30561.640625
339.15799	98917.578125
340.154602	25056.980469
343.116394	381916.40625
344.122498	16725.210938
356.185486	28940.429688
357.168488	253255.0
358.175415	14138.330078
382.16449	50010.441406
400.174713	65613.882812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123881
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123881
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123881
SCANS=4731
128.038895	4515.970215
136.042603	3511.590088
164.061905	4430.540039
202.101593	369.51001
228.1259	23632.289062
230.093399	11055.969727
271.1315	201350.5
272.115509	384155.09375
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281.116089	13561.450195
297.113312	5741.810059
300.110901	79039.15625
314.140106	8240.099609
315.121094	9066382.0
315.165314	326883.90625
315.185913	262424.5
316.12381	40857.929688
325.105896	200077.0
338.17511	35683.878906
343.116089	11352460.0
344.11911	236457.0
357.168213	34721.46875
366.167511	17967.160156
374.139191	11790.610352
382.164612	76981.09375
385.164093	21878.339844
386.145294	6156.299805
392.148712	7412.640137
400.1745	556574.125
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408.142792	7314.959961
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426.153992	1968530.0
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454.148712	3782791.0
455.151611	105699.703125
472.159393	2788992.0
473.162292	1928673.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123884
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123884
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123884
SCANS=4732
159.903198	24778.859375
202.101501	563.679993
271.131714	298130.5
272.115692	467925.3125
300.110992	170776.203125
300.149414	27641.259766
300.156311	20400.220703
315.121307	23459370.0
315.16571	795021.875
315.186096	626728.8125
316.123993	93725.632812
325.105896	399067.40625
338.175415	87423.046875
343.116394	35846952.0
344.11911	121890.0
366.168915	55232.789062
382.164612	101031.203125
385.166107	60329.578125
400.174408	1170910.0
404.158203	74407.648438
408.147888	35286.988281
410.158508	209196.09375
411.144714	53957.441406
426.154114	4804771.0
428.169586	825759.125
429.15451	137832.5
436.138794	293964.5
444.164612	6525154.0
454.148895	13055670.0
455.150513	43916.179688
472.158386	88672.976562
473.162506	5964074.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123886
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123886
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123886
SCANS=4733
129.841904	67167.703125
131.185898	70118.546875
156.366501	80160.523438
167.196106	82269.046875
173.498993	433479.8125
202.101593	710.390015
271.132385	403348.1875
272.115295	457225.1875
300.11319	209277.703125
315.121613	33783088.0
315.166107	1119357.0
315.186493	916735.125
316.124603	1802718.0
325.105896	491861.6875
343.116608	60934520.0
344.119293	2941340.0
382.163086	131800.796875
385.165497	115899.703125
400.174805	1507668.0
401.178192	135202.5
404.159607	217778.796875
410.157898	350879.09375
426.154114	6796355.0
427.156891	508050.5
428.169891	1579540.0
429.160889	234052.59375
436.139008	408293.8125
444.164795	9607931.0
445.167908	806354.5
454.149109	21833220.0
455.152008	1385340.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123888
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123888
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123888
SCANS=4734
133.643295	8003.470215
202.1017	466.130005
228.126007	33767.039062
230.094193	19429.429688
271.131714	301544.0
272.115601	499297.40625
281.118988	19327.330078
300.111115	129040.601562
315.121399	15385580.0
315.16571	530284.875
315.186401	439432.90625
325.10611	322912.90625
338.174713	67664.210938
343.116394	18044660.0
344.11969	138789.59375
357.168213	34091.988281
366.167999	30645.789062
382.164886	71193.640625
385.165985	22737.779297
400.174591	410134.40625
404.155792	28370.029297
410.159302	46531.398438
411.146606	12407.19043
426.154114	529699.625
428.1698	83066.78125
429.156311	16081.860352
436.142395	17676.869141
444.164703	246191.5
454.148895	213141.203125
472.1586	26489.470703
473.162415	25085.779297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123890
PEPMASS=472.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123890
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123890
SCANS=4735
140.976898	6970.5
202.101501	704.929993
271.131409	66689.476562
272.115814	95421.101562
300.111694	38114.019531
315.121399	6067872.0
315.165802	218332.296875
315.186005	158483.40625
316.124207	190535.90625
325.10611	95842.539062
338.177094	13421.25
343.116394	9506888.0
344.119385	278899.90625
382.166901	19201.070312
400.174408	207312.59375
401.178009	13653.129883
404.163605	14985.099609
410.158905	26008.720703
426.153992	567879.6875
427.155212	31929.359375
428.169495	107958.703125
429.15451	22735.410156
436.136414	26426.869141
444.164612	519318.59375
445.169098	20530.820312
454.148895	780172.8125
455.152405	29223.140625
473.161713	65985.773438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123893
PEPMASS=472.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123893
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123893
SCANS=4736
59.013699	52144.171875
66.009598	62119.378906
67.030197	22878.050781
68.025299	303495.8125
69.0093	67737.703125
81.045601	82657.0
82.040802	12382.200195
83.894203	8871.040039
84.045303	48572.910156
85.029297	34976.199219
85.753998	9508.0
89.324699	8486.089844
92.044403	17528.439453
92.050499	255774.90625
93.020401	13943.990234
93.0457	10021.099609
94.040901	58845.421875
95.036201	328675.90625
96.020103	132213.90625
96.056503	69661.367188
97.051598	26939.109375
97.959503	9105.240234
98.035698	25703.730469
102.048798	17330.679688
102.055901	254893.0
106.041	50655.058594
106.0662	22327.490234
107.036201	10033.349609
107.048897	30609.75
108.056702	67962.59375
117.0457	24842.039062
119.036301	58041.761719
120.044998	15146.05957
121.029999	19426.810547
121.051903	208200.09375
122.036003	16550.75
123.067596	185776.59375
124.051804	20935.880859
128.0354	2037357.0
129.019104	13958.129883
129.038803	40945.25
133.051804	39416.128906
135.056305	153068.59375
135.067795	129054.296875
136.040405	134879.5
138.042099	243306.0
140.057907	35004.351562
146.045807	337086.90625
146.059296	21272.130859
147.031296	24980.089844
147.056198	64711.761719
148.0401	73320.859375
149.046997	21098.289062
149.072205	27272.279297
150.042206	22182.060547
150.055801	14385.759766
161.047302	8326.959961
161.072006	30750.759766
162.092804	26406.189453
163.049301	10623.889648
163.062805	26316.880859
164.042007	15762.879883
164.0578	304997.09375
175.087402	15557.80957
176.057495	21141.150391
177.103302	369510.0
178.073898	37504.910156
186.103104	15632.139648
189.1035	74499.25
191.119003	19031.310547
199.098907	37191.339844
201.288895	17655.759766
202.875504	20116.009766
203.082596	77415.453125
205.084305	20093.890625
217.098206	13814.55957
221.093094	167433.0
228.125305	831378.125
229.107193	21965.310547
229.129593	24819.650391
230.093094	69540.929688
233.093201	132451.5
245.102798	14501.209961
253.121506	13606.459961
254.103104	13312.910156
271.1315	515638.5
272.115601	877748.875
273.118195	51731.960938
281.115814	79041.132812
285.148285	21365.580078
295.168091	32696.890625
296.126099	13580.299805
297.112213	15572.879883
297.147797	69354.046875
298.155792	16201.950195
300.110809	53265.570312
313.178314	212212.40625
314.137299	58367.488281
315.121307	2767659.0
316.123901	174688.59375
323.6026	9783.580078
325.105713	60662.441406
332.173187	50230.238281
338.173187	41666.058594
339.158112	178009.09375
340.154907	54357.769531
343.116211	950017.875
344.118896	57945.378906
356.184814	54151.140625
357.16861	658676.125
358.168915	49050.390625
367.154999	21831.210938
372.142212	17206.810547
382.164398	201079.59375
383.164612	17310.070312
385.164215	14283.830078
400.174408	446751.1875
401.17569	39708.03125
410.158112	34741.160156
418.109894	11877.040039
426.153595	92945.570312
428.170197	18024.529297
429.153992	16510.289062
444.164093	232031.59375
445.16391	13560.679688
454.148102	150909.703125
455.146393	17044.400391
472.158386	3321898.0
473.161102	313474.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123895
PEPMASS=472.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123895
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123895
SCANS=4737
51.534401	20255.240234
57.814098	21131.460938
59.013802	64692.828125
66.009697	99927.820312
67.029999	50840.109375
68.021698	25419.330078
68.025299	346194.09375
69.009399	88524.273438
71.5149	20126.380859
81.032898	25453.179688
81.045601	111326.101562
84.045403	71320.21875
85.029198	27731.830078
92.0504	375885.40625
94.0411	71896.171875
95.036102	419751.6875
96.020302	162000.0
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97.051804	45705.449219
98.035896	45457.25
101.524002	21353.859375
102.055901	340028.8125
106.041	62904.859375
106.066399	32553.599609
107.048798	36867.558594
108.056702	103481.203125
111.031403	26574.310547
117.045601	27349.839844
119.036201	79949.757812
121.029999	22749.660156
121.051903	269971.3125
123.067596	255087.90625
123.083298	25925.630859
124.052498	27557.900391
128.0354	2786674.0
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136.040405	191693.0
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147.030807	51699.191406
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148.040207	88376.75
149.047104	33790.761719
150.042603	28836.400391
159.093002	19818.939453
161.071899	56744.628906
161.369797	22176.240234
162.092499	27694.740234
163.063202	30414.519531
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286.661713	22324.810547
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300.110291	100810.5
311.905212	22229.160156
313.178101	251454.203125
314.137695	79209.078125
314.178101	26686.460938
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325.105011	84414.890625
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338.173615	74808.632812
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340.154785	54230.460938
343.116211	1059320.0
344.118103	55436.839844
356.186096	55511.679688
357.168488	833341.3125
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382.163391	279498.8125
392.149994	29194.169922
400.174194	571336.875
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410.15921	39276.589844
411.157196	27928.740234
418.236786	24525.720703
426.152313	87633.632812
428.173798	25548.509766
444.163696	249703.5
454.14801	165704.40625
472.158203	2942180.0
473.160614	281726.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123897
PEPMASS=472.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123897
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123897
SCANS=4738
50.206402	9480.200195
59.013699	54816.050781
66.009598	72292.507812
67.029999	30849.810547
68.025299	292669.8125
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94.041	54821.160156
95.036102	318071.3125
96.020103	129382.5
96.056503	60390.371094
97.051804	31986.330078
98.035797	30384.140625
102.055901	253958.59375
106.0411	50658.789062
106.066597	15612.169922
107.048798	26848.119141
108.056801	54581.449219
116.532501	9183.410156
117.045799	25181.669922
119.036301	64335.988281
120.0448	19177.080078
121.0298	14332.419922
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122.035797	22626.720703
123.067497	202568.09375
124.050797	16695.390625
128.0354	2009289.0
129.019699	14233.94043
129.038605	39069.949219
133.051697	36105.140625
135.056305	142875.09375
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136.040405	130379.101562
136.051697	16806.080078
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410.158112	49272.429688
418.420685	8876.040039
426.153503	113635.601562
428.172485	11213.129883
429.157196	18588.5
444.16391	209399.5
445.166992	13253.700195
454.147888	131469.90625
455.142303	10365.280273
472.158203	2495674.0
473.161407	212264.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123900
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123900
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123900
SCANS=4739
59.013699	50789.800781
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66.754402	8945.30957
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356.183807	46793.019531
357.16861	626042.3125
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454.148285	129245.203125
455.147614	12374.0
472.158508	2398262.0
473.161011	223297.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123902
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123902
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123902
SCANS=4740
59.013699	51054.53125
63.864601	9304.969727
65.833603	7768.310059
66.009697	77268.109375
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102.056	291089.09375
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339.157715	191341.0
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357.221405	9271.25
358.168213	51858.710938
367.152191	17527.720703
372.143707	9988.509766
382.163605	197212.40625
383.162994	15523.19043
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426.153015	73355.21875
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445.163788	12663.669922
454.147705	123940.398438
472.157898	2392472.0
473.160614	225278.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123904
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123904
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123904
SCANS=4741
161.703598	8382.030273
173.507202	7430.459961
201.289795	15095.139648
202.871307	13990.790039
228.124405	12898.919922
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271.1315	90312.367188
272.115814	135721.5
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325.106598	141725.40625
338.175903	29241.640625
343.117096	14349200.0
344.120514	27115.519531
344.874207	19740.400391
366.168091	21592.279297
382.166412	34676.828125
385.163208	24319.439453
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404.158386	54612.210938
410.15921	62287.390625
411.14621	13779.200195
422.363098	13210.379883
426.154785	1692519.0
428.17041	310500.1875
429.156708	62197.539062
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444.16571	2414001.0
454.150085	4636405.0
455.149292	11585.110352
472.159607	65494.628906
473.163208	2258873.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123906
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123906
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123906
SCANS=4742
173.488297	9752.679688
201.069	10891.089844
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344.122009	14480.959961
344.871094	18669.310547
357.168213	13903.099609
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382.166687	40959.089844
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444.16571	2364797.0
454.150085	4608869.0
472.160095	84672.632812
473.163208	2269975.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123908
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123908
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123908
SCANS=4743
136.904205	8237.879883
178.014603	8563.290039
201.070099	11704.919922
228.125595	9724.929688
271.131805	102043.398438
272.115692	124043.101562
297.151703	19868.279297
298.157013	12950.160156
300.111115	73435.976562
314.137787	13138.370117
315.121796	8370131.0
316.127686	14340.370117
325.106293	144966.09375
338.1745	24441.550781
343.117096	13991140.0
344.11969	44912.25
366.169006	19370.119141
382.165009	37234.609375
385.166595	12966.950195
400.175598	458176.59375
404.159302	42181.640625
408.140289	8688.950195
410.159698	74177.492188
411.147797	14422.150391
426.154907	1645887.0
428.170593	317108.8125
428.238007	17768.890625
429.155487	64423.03125
436.139587	108465.398438
444.16571	2262060.0
454.150085	4521017.0
455.149597	17843.779297
472.160889	41701.601562
473.1633	2210252.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123911
PEPMASS=472.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123911
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123911
SCANS=4744
201.070801	9621.69043
201.2883	29769.050781
202.874405	28805.830078
271.131805	72766.226562
272.115509	89176.296875
297.148193	13767.209961
298.155212	15339.299805
300.110596	53665.128906
313.58371	12554.240234
315.121307	6252383.0
316.123993	266188.59375
316.668304	12259.129883
325.106201	104757.398438
338.175598	14814.299805
341.368988	23599.949219
343.116394	11247130.0
344.118988	379869.59375
344.166809	11254.120117
344.875702	21328.109375
366.166901	12916.25
382.164398	27584.570312
385.167206	14076.69043
400.174408	293421.5
401.173096	13517.709961
404.158112	37046.898438
408.146301	13793.080078
410.158997	50930.96875
426.1539	1215934.0
427.156006	65105.679688
428.169189	246793.796875
429.156586	39618.78125
436.138	68413.773438
444.164398	1759076.0
445.166595	81599.242188
454.14859	3687407.0
455.150909	171475.5
473.161713	707536.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123914
PEPMASS=472.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=folinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNc3c(c(=O)[nH]c(n3)N)N2C=O
INCHI=InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)
INCHIAUX=VVIAGPKUTFNRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123914
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123914
SCANS=4745
132.270996	19057.339844
163.063202	20280.460938
201.292496	50713.929688
202.8694	54568.910156
271.131897	52021.449219
272.115601	72573.773438
300.108887	25973.230469
315.121796	4660539.0
316.124603	243873.5
325.107513	57990.890625
343.117096	9400183.0
344.119293	616631.375
373.599396	24703.419922
400.175201	207690.796875
404.158112	33253.789062
423.154694	43951.539062
423.21991	27602.519531
426.090393	46686.960938
426.154602	855477.125
427.15509	83157.34375
428.170502	186142.703125
429.162292	47474.921875
436.1362	59899.96875
444.16571	1516799.0
445.168915	125960.296875
454.149994	3480720.0
455.152405	299006.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123915
PEPMASS=611.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123915
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123915
SCANS=4746
51.005199	9363.160156
58.029499	54804.449219
68.771698	9535.759766
74.024399	135328.0
74.029602	22774.599609
82.0299	15709.790039
83.276497	10266.25
84.045303	12957.839844
86.0243	56169.441406
86.0308	16917.939453
86.991203	13150.879883
87.056	29402.640625
90.002197	18124.859375
97.040398	38476.648438
99.056099	170414.09375
99.064003	20738.199219
100.004303	19476.970703
101.072403	20870.699219
102.056198	16312.360352
105.997002	20562.220703
109.041298	19863.800781
111.055901	12407.280273
112.040497	24262.480469
116.018204	17778.689453
123.056999	22614.910156
125.0355	24578.929688
127.051003	41660.929688
128.035095	674543.3125
128.046997	53374.949219
135.056305	70435.132812
137.072403	11893.879883
141.066696	56221.179688
143.046005	951224.625
143.059799	72591.640625
145.061401	38240.769531
146.0457	87822.328125
153.066696	89104.40625
155.083206	17685.939453
160.007202	229595.203125
160.023193	13215.639648
166.098495	47605.671875
167.046097	62172.929688
167.082596	25644.929688
169.061798	32939.988281
170.034195	14273.139648
171.077393	11899.0
173.522095	16782.259766
175.018707	33976.789062
177.033905	81778.179688
179.046097	214819.90625
181.061798	31160.460938
182.093704	14005.549805
184.110001	12352.959961
185.056595	39457.070312
192.077301	13602.360352
197.056702	38228.011719
203.049301	12214.370117
210.088303	161302.5
226.082397	9721.900391
242.078506	14713.160156
254.078201	135712.90625
272.088898	221729.59375
273.091187	10315.910156
288.066895	14319.780273
304.06131	61636.570312
306.076599	482237.8125
306.119293	15352.990234
307.081787	17828.130859
332.091003	9042.759766
338.0495	52234.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123917
PEPMASS=611.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123917
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123917
SCANS=4747
58.029598	49866.71875
72.0093	11942.69043
74.024498	151448.296875
74.029701	29792.779297
82.029999	15700.169922
86.024498	63147.730469
86.060997	19240.759766
86.066299	9621.160156
86.990898	11041.200195
87.056099	30619.589844
88.040802	8294.30957
90.0019	19665.949219
97.040703	27521.949219
99.056099	174960.09375
99.064003	19871.890625
100.0037	32255.169922
101.071999	19157.740234
102.056099	22292.390625
105.996597	22378.990234
109.040604	27765.460938
109.077499	15549.280273
111.056297	14816.160156
112.040497	32612.439453
113.0354	9041.299805
116.017601	21950.490234
123.056198	25556.880859
124.040398	11054.530273
125.036003	14223.660156
126.019302	10140.389648
126.114799	7676.140137
127.0513	49854.0
128.035202	738799.1875
128.047104	60530.121094
128.052704	26138.019531
129.039001	19237.699219
131.046906	14248.070312
135.056396	64666.578125
137.072693	20062.779297
141.066895	47500.371094
143.046097	905855.6875
143.059906	64843.269531
143.065994	29184.179688
144.050903	16084.480469
145.061707	36094.429688
146.045807	92561.15625
153.066895	80086.59375
160.007294	245153.5
160.023407	12742.110352
166.098694	43689.019531
167.046295	69840.398438
167.082306	27169.429688
167.097107	8882.110352
169.061905	31963.390625
170.033798	17325.910156
175.018402	33706.25
177.034103	72501.4375
179.046295	220203.59375
179.065201	9775.660156
181.061401	25337.800781
184.110107	16917.779297
185.056396	26146.759766
197.056503	35969.96875
198.089706	12621.400391
202.101501	356.540009
210.088394	181112.796875
211.093506	9637.299805
228.101395	11999.700195
242.077103	21847.789062
254.078506	122408.101562
272.089111	223554.203125
288.066315	22749.720703
304.062012	47836.839844
306.076813	468721.09375
307.079315	22843.509766
338.048615	57599.769531
357.317902	8597.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123919
PEPMASS=611.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123919
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123919
SCANS=4748
53.044601	10837.049805
58.029598	73699.507812
58.0331	15876.679688
64.388603	10572.330078
66.038803	10100.700195
69.609497	11213.0
74.024498	143093.796875
74.029701	27884.529297
77.569397	9028.75
82.0299	18945.519531
86.024597	65542.210938
86.061203	17288.759766
87.056099	32175.609375
90.002197	16661.490234
90.008301	9539.660156
97.040604	35996.800781
97.046997	15711.759766
99.056099	188643.796875
99.064003	23621.369141
100.004402	23195.5
101.072098	19501.390625
102.056297	14938.580078
105.9972	19616.169922
107.553299	10216.139648
109.040901	20524.230469
109.0774	16775.75
109.203102	8973.240234
111.056602	13355.049805
112.040703	23361.820312
116.017799	16854.460938
117.149399	9855.299805
123.056099	32958.929688
124.040604	10921.660156
125.036201	19487.919922
125.045197	13010.070312
126.019997	14484.400391
127.051201	34882.699219
128.035095	713497.875
128.046997	56650.140625
129.0392	16725.789062
129.997406	10609.450195
135.056198	72230.453125
137.072296	15371.089844
141.031906	10370.349609
141.066696	41102.378906
143.046005	975558.1875
143.059799	75156.710938
143.065994	32783.949219
143.490997	9861.879883
144.050293	11033.669922
145.061905	52126.378906
146.045807	93095.570312
151.051498	11251.05957
153.066895	82914.078125
155.082993	15030.290039
158.039703	10946.080078
160.007294	262908.5
160.023193	16526.109375
166.098495	40465.738281
167.046005	75564.03125
167.082397	33979.480469
169.062103	28591.449219
170.033905	15835.969727
171.042404	11954.030273
171.078293	16344.759766
175.018707	35245.980469
177.033798	59130.589844
179.046204	246016.703125
179.065094	13122.19043
181.062698	24478.900391
184.109695	15198.290039
185.057098	39087.710938
192.077805	21410.779297
197.056595	33990.480469
198.0896	13103.639648
203.048996	10539.259766
210.088394	199124.40625
213.034897	11192.75
228.100296	16165.540039
242.078796	13552.349609
254.078506	150121.09375
272.089111	214226.59375
273.091492	12235.959961
288.066498	29520.880859
304.060699	45676.238281
306.076691	496155.3125
307.082703	24803.349609
338.048798	77525.0
354.925598	12003.44043
379.147308	11547.969727
433.631592	9983.55957
611.143311	14874.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123921
PEPMASS=611.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123921
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123921
SCANS=4749
56.2757	8042.120117
58.029499	41641.46875
74.024498	126949.398438
74.029701	20757.189453
81.045502	13068.299805
82.0299	18117.859375
86.024597	65152.519531
86.061203	18633.820312
87.056602	18730.220703
90.001999	15328.570312
97.040703	29566.710938
99.056099	142344.203125
99.064102	14977.089844
100.004303	17371.060547
101.072304	14906.160156
102.056297	14399.820312
105.9972	13527.009766
109.0411	16989.080078
111.0569	15445.400391
112.040497	16187.110352
123.056999	16503.779297
125.0364	21108.029297
126.043602	9118.509766
127.051201	45179.859375
128.035095	592783.1875
128.046997	44933.800781
131.046707	14653.860352
135.056305	58637.511719
137.072205	19969.109375
141.066803	34726.5
143.046005	758135.8125
143.059601	56599.519531
143.065994	29187.429688
144.050201	12824.55957
145.061493	31674.939453
146.045593	77187.648438
153.066803	68171.898438
153.551407	9292.490234
160.007294	200283.203125
160.0233	10326.040039
166.098694	28499.419922
167.046402	55853.179688
167.083694	23154.619141
167.097305	11106.519531
169.061493	29621.580078
170.033295	12298.570312
171.041901	9915.370117
173.496307	23779.490234
175.018402	31694.669922
177.033905	53153.21875
179.046204	165405.09375
181.062302	17519.800781
184.109497	15353.150391
185.057495	20176.349609
192.079407	18033.369141
197.056396	33959.960938
202.101395	353.440002
203.050201	12941.830078
210.088394	160249.0
211.255905	10717.429688
228.100098	14500.530273
254.078293	134655.40625
272.088898	184961.296875
288.066895	27275.830078
304.060303	44903.980469
306.076813	382308.8125
307.076508	11198.870117
318.229614	9260.700195
338.049011	56506.378906
414.865295	10930.459961
614.492126	9453.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123923
PEPMASS=611.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123923
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123923
SCANS=4750
58.029598	42679.550781
70.030098	10084.320312
72.009201	9818.629883
72.728897	9078.719727
72.749702	8683.969727
74.024498	107514.0
74.029701	18849.470703
80.4776	8326.959961
82.0299	21087.140625
86.024498	46438.589844
86.061203	10229.230469
87.056396	25987.730469
89.0243	9341.05957
97.040604	25162.589844
99.056099	136911.203125
99.064102	18806.210938
100.004402	13487.110352
101.071999	17992.289062
102.001602	9454.490234
102.056099	18485.230469
104.185303	8772.459961
105.9972	20407.789062
109.0411	17387.609375
109.077499	12392.769531
112.040703	11584.44043
116.0177	20365.980469
123.0569	14630.589844
125.036499	11083.860352
126.042702	10892.849609
127.051201	33684.390625
128.035202	542969.625
128.047104	42282.449219
131.044998	10625.639648
135.056198	58863.148438
141.066696	46123.988281
143.046097	702516.5
143.059906	50340.28125
144.049301	11234.389648
145.061905	27284.050781
146.045898	78143.28125
147.697495	8719.629883
153.066895	61010.761719
160.007401	216976.5
166.098602	35149.730469
167.046204	50294.578125
167.083099	24899.769531
168.342194	7923.620117
169.062302	24321.300781
173.496902	23985.779297
175.018097	31743.580078
177.033798	53580.769531
179.046295	181069.703125
181.062195	15189.589844
184.110397	9349.459961
185.057907	19019.800781
192.078293	10565.25
197.057098	40737.390625
202.101395	400.570007
203.050095	10628.889648
210.088501	145032.0
212.455795	10103.75
226.084106	12710.719727
228.098694	9541.139648
242.080002	15976.639648
254.078506	124097.101562
272.089111	185648.40625
282.260803	9720.150391
288.067993	17962.589844
304.062408	35762.53125
306.076904	347898.09375
306.118286	11691.679688
307.08139	15592.450195
338.0495	40573.171875
345.563904	9239.990234
567.888916	9317.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123926
PEPMASS=611.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123926
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123926
SCANS=4751
179.046402	85357.84375
192.078598	8220.870117
196.449997	7529.080078
197.058197	14950.799805
198.452194	8399.650391
202.101593	697.849976
210.088303	95348.53125
226.083893	12818.719727
254.078598	360680.90625
254.109299	13763.400391
255.082794	10024.019531
272.089111	1033453.0
272.12439	45703.039062
273.091003	39818.710938
286.051392	15013.040039
288.066193	148473.703125
304.061401	361741.5
305.064301	18398.619141
306.076996	2591501.0
306.139709	63811.128906
307.079895	98848.046875
338.049286	1133725.0
338.122711	35381.601562
339.051392	51864.75
464.092407	25063.230469
482.103485	910654.875
483.104889	47735.101562
483.173096	10848.849609
575.127991	19367.75
593.135315	565996.125
594.133728	31933.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123929
PEPMASS=611.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123929
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123929
SCANS=4752
173.498398	27102.419922
177.035202	12202.660156
179.046204	83136.65625
192.078796	8454.080078
197.0578	13124.799805
202.101501	718.01001
210.088303	90737.523438
254.078598	346775.59375
254.110397	13221.839844
255.082596	15388.410156
263.077606	8082.319824
268.373199	7060.379883
272.089111	1060282.0
272.141205	30737.580078
273.091705	47932.820312
286.049713	22204.640625
288.066315	149613.203125
304.061401	410226.6875
304.102509	17795.070312
305.066315	16741.710938
306.076904	2658640.0
307.079803	109968.0
320.038788	11710.889648
338.049286	1137034.0
339.051208	39417.429688
406.699799	7754.160156
451.684906	7034.180176
464.093109	25760.929688
482.103485	875539.625
483.10611	51552.191406
575.127075	18579.630859
593.135681	533245.625
594.136108	43492.921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123931
PEPMASS=611.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123931
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123931
SCANS=4753
167.623993	9482.219727
168.592804	8109.680176
173.521805	28081.539062
179.046494	85740.109375
202.101395	741.659973
210.088196	85795.84375
254.078598	315940.0
272.089111	947355.125
272.124695	42686.429688
273.091705	36138.480469
286.053101	15360.660156
288.066315	139410.0
304.061401	331182.6875
305.063812	13572.389648
306.076996	2288787.0
306.139709	56305.960938
307.079803	76807.070312
338.049286	1014017.0
338.098694	28296.699219
339.0513	40143.210938
464.088409	19478.660156
482.103485	816318.125
483.105804	43386.359375
483.497314	12775.839844
593.13562	452230.40625
594.135681	25688.720703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123933
PEPMASS=611.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123933
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123933
SCANS=4754
173.496597	18894.589844
179.046005	42356.519531
197.057602	8914.620117
199.755005	8948.040039
202.101501	704.929993
210.088303	51828.75
232.877396	7760.540039
254.078506	211276.0
255.081696	14514.480469
272.089111	596957.875
273.093201	25980.380859
286.0513	9980.69043
288.066498	80251.953125
304.061401	229762.796875
305.063904	18620.460938
306.076996	1477333.0
307.079498	72606.703125
338.049286	674875.0
338.096802	14066.650391
339.052002	25826.779297
464.096191	12432.780273
482.103394	562731.8125
483.10611	28067.580078
543.085999	11653.589844
593.135498	320340.0
594.144409	15893.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123935
PEPMASS=611.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123935
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123935
SCANS=4755
179.043106	14765.509766
202.075699	15432.919922
202.098495	865.090027
210.0849	22300.169922
252.028198	5342.709961
254.074799	91447.726562
272.084808	265909.09375
273.089691	15835.519531
288.061707	41260.570312
304.056488	101855.101562
306.072296	688223.875
307.074707	23472.240234
338.044098	290535.8125
338.092987	6396.430176
339.047791	12875.799805
376.868896	5568.689941
425.394287	6551.52002
452.902588	6500.100098
475.084595	7229.660156
479.94931	5850.47998
482.095886	249068.09375
483.103485	13316.209961
510.756409	6481.919922
543.070374	6345.189941
593.126221	146715.5
594.132385	8089.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123937
PEPMASS=611.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123937
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123937
SCANS=4756
58.0298	79502.71875
66.034798	7526.439941
70.0299	7651.459961
71.013702	4086.209961
72.008904	6419.779785
74.007004	6575.799805
74.024696	212635.296875
80.125603	3541.330078
81.0457	12547.040039
82.0298	25703.599609
84.0457	6809.089844
85.040604	9974.759766
86.024696	102576.898438
86.061096	20642.859375
86.990997	13906.860352
87.056198	40528.691406
90.001801	24379.980469
97.040497	30650.410156
99.056297	244559.203125
100.003799	27116.109375
101.071999	29651.759766
102.001701	8149.439941
102.056	24649.630859
105.996803	22415.019531
107.061302	7096.689941
109.040901	17857.0
109.0774	14561.200195
110.061302	4731.540039
111.056396	14394.910156
112.040398	29801.960938
113.072304	6075.660156
116.017601	25037.070312
120.012398	11372.330078
123.056396	25579.259766
124.040398	10722.480469
125.035599	19058.259766
125.071899	6037.009766
126.019997	10221.490234
126.043602	11441.400391
127.051399	51694.980469
127.088799	5980.100098
128.035507	826882.625
129.0392	13757.900391
129.996902	7711.120117
131.046494	11896.950195
133.9655	4547.410156
135.056503	69539.28125
137.072006	16959.0
141.031494	7612.740234
141.067093	55596.660156
143.046204	1118330.0
144.012695	7570.22998
144.049194	14549.269531
145.061707	45215.160156
146.045898	113723.796875
149.072296	7722.47998
151.051193	9961.759766
153.067001	103219.601562
155.082199	14270.200195
160.007507	280717.5
161.010406	5161.02002
166.098801	52473.140625
167.046295	69044.46875
167.082504	34411.820312
169.061798	41797.820312
170.033493	13281.25
171.041	14275.30957
171.077896	14407.389648
175.018204	42205.820312
177.033905	101320.898438
179.046097	274716.3125
180.050201	6196.390137
180.078201	5958.830078
181.061996	30533.150391
184.108994	17152.0
185.038803	12331.919922
185.0569	53753.441406
192.077896	27894.390625
197.0569	66294.296875
198.088593	15524.700195
199.073196	5380.540039
201.287506	14198.169922
202.873505	12940.55957
203.049301	14747.69043
210.088394	280664.40625
211.092804	8448.780273
213.033295	9350.959961
226.083206	15468.459961
228.098999	18759.349609
231.041702	5321.169922
236.067795	6875.029785
242.0784	30260.300781
254.078201	264281.5
272.088806	509479.5
273.091095	16618.349609
286.050293	12697.099609
288.06601	65769.84375
304.060913	153467.0
306.076508	1287853.0
307.079407	48907.828125
338.048615	176240.296875
418.619995	5058.02002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123939
PEPMASS=611.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123939
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123939
SCANS=4757
58.029701	72520.59375
58.789799	6741.220215
60.979301	7689.529785
70.0298	8952.400391
72.009003	12016.669922
74.006798	7413.129883
74.024696	214652.296875
75.585197	6983.120117
81.045898	12554.780273
82.0298	23678.279297
85.040298	14345.129883
86.024696	102072.0
86.061096	24146.570312
86.990997	14919.080078
87.056198	53272.941406
90.001701	19715.410156
97.040497	49364.378906
99.056198	280767.90625
100.003899	31498.470703
101.071899	35728.660156
102.001999	9534.049805
102.056	20092.160156
105.997002	30579.990234
109.040703	20387.150391
109.077202	28483.439453
111.056602	17961.880859
112.040398	26408.890625
113.034798	7323.450195
116.017403	26240.410156
120.012703	7700.640137
123.056503	22425.080078
124.040199	9395.129883
125.035896	17917.779297
126.020103	10771.75
126.043999	17661.669922
127.051498	63811.730469
128.0354	913090.875
129.038895	12334.410156
129.997299	14929.219727
131.046295	14379.530273
135.056396	76294.351562
137.071594	18567.400391
140.752594	7746.259766
141.031296	8669.759766
141.067001	66215.523438
143.046204	1205562.0
144.049896	12155.969727
145.061905	59610.699219
146.045807	120064.898438
151.0522	12111.099609
153.066895	101563.0
155.082901	17837.150391
155.116302	7914.109863
155.812103	9448.610352
160.007507	302007.59375
166.098801	61903.078125
167.046097	78101.421875
167.082504	42236.128906
169.061798	47475.28125
170.032898	20713.310547
171.041	16878.949219
171.077301	17663.490234
173.500305	12074.540039
175.018097	47759.171875
177.033905	95581.90625
179.046097	311620.5
181.061707	38992.171875
182.093094	10945.44043
184.108704	28005.220703
185.039398	11525.490234
185.056396	61995.890625
192.077805	26773.199219
197.056503	63154.328125
198.089905	16256.25
203.048996	24100.589844
210.088501	294877.40625
211.091705	9129.139648
213.0327	11239.75
226.084198	11497.429688
228.098495	15602.860352
231.043594	11548.94043
242.078293	27327.259766
254.0784	272443.40625
255.079102	7086.149902
272.088989	529924.8125
273.092407	20082.859375
286.050812	12029.860352
288.066315	66381.976562
304.061096	146953.703125
306.076599	1474683.0
307.079407	53466.839844
337.802887	7020.459961
338.048798	205424.296875
367.554291	6650.240234
382.661407	9036.530273
419.08371	8323.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123942
PEPMASS=611.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123942
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123942
SCANS=4758
50.223	11296.580078
58.029701	78491.726562
58.570599	10187.110352
62.195999	12695.44043
69.311699	10862.389648
74.007599	9480.070312
74.024597	194527.703125
74.662697	11249.679688
81.046097	11929.320312
82.029701	28018.589844
84.930298	10348.330078
85.040604	13754.110352
86.024597	86693.867188
86.061203	26059.730469
86.990898	15915.290039
87.056099	23270.509766
90.001801	20182.710938
97.040298	38638.289062
99.056198	235811.5
100.003998	34934.71875
101.072098	30553.810547
102.055901	23135.189453
105.996803	31530.0
109.040901	16822.080078
109.077301	17337.179688
112.040604	28843.300781
115.720001	9772.299805
116.017899	17719.390625
123.056297	16222.44043
125.035301	20631.980469
126.0439	15744.870117
127.0513	55545.121094
128.0354	766606.375
129.038406	13011.169922
135.056396	56172.890625
137.072296	15127.669922
141.067093	62008.589844
143.046097	981647.3125
144.050598	13918.379883
145.061401	41081.039062
146.045807	84682.53125
153.067093	72956.53125
155.083099	17809.130859
160.007507	241408.40625
166.098602	49552.121094
167.045898	72290.476562
167.082901	33587.351562
169.061996	46344.148438
175.018204	47136.5
177.033905	86061.742188
179.046097	267508.0
181.062103	23651.859375
184.108307	20327.109375
185.056793	66724.59375
192.077698	19034.429688
197.057098	49542.820312
201.071503	18939.259766
203.049393	18237.359375
203.328293	13558.040039
210.088394	250803.703125
226.083893	15252.400391
228.100006	20762.660156
242.077606	19332.080078
254.078293	237993.59375
272.088806	465319.59375
288.066803	58262.609375
304.060699	125155.796875
306.076599	1172287.0
307.078613	44191.371094
338.048798	160198.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123944
PEPMASS=611.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123944
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123944
SCANS=4759
53.1759	9802.160156
57.945801	8297.080078
58.0298	52565.050781
72.008598	8626.75
74.024696	145165.796875
82.0298	16980.609375
86.019699	7398.649902
86.024597	47922.238281
86.060997	8895.530273
87.056198	25986.230469
90.0019	11310.129883
97.040703	22271.210938
99.056198	168804.59375
101.0718	16630.480469
102.055496	19099.179688
105.996696	13845.410156
109.040802	14173.75
109.168198	8506.910156
112.040703	13923.25
116.018097	14078.230469
121.402802	7895.47998
123.056702	13275.589844
124.040604	11126.230469
125.0355	13269.370117
126.019402	13395.139648
127.051498	27994.240234
128.0354	555191.8125
135.056503	45488.511719
137.073105	10675.0
141.031693	9240.700195
141.067001	36713.980469
143.046204	709112.0
145.061707	35446.308594
145.472	9075.870117
146.045898	80523.820312
148.279404	8946.200195
153.066895	56124.609375
160.007507	171141.796875
166.098694	36433.578125
167.046295	44284.238281
167.082306	27641.949219
169.061905	29618.050781
170.032806	12444.959961
175.018204	38524.039062
177.034103	59900.390625
179.046097	188709.0
181.062195	21407.820312
185.039993	9710.490234
185.0569	38695.738281
192.077698	19406.019531
197.056595	48750.570312
198.089005	11621.429688
201.071198	9861.0
201.290604	17005.0
202.870407	17586.869141
203.049698	12079.480469
210.088593	202378.09375
228.097794	11081.990234
242.077698	11349.009766
254.078293	193647.90625
272.088898	341076.0
273.091492	12445.730469
288.066711	42259.53125
304.060913	107782.5
306.076508	971573.3125
307.078705	23213.609375
338.048889	152118.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123946
PEPMASS=611.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123946
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123946
SCANS=4760
58.029701	25695.970703
74.024696	89076.273438
82.029701	11571.339844
86.024696	43371.410156
87.056099	16088.110352
90.001701	9324.480469
97.040802	18073.019531
99.056198	105850.101562
101.071701	18606.150391
104.700401	9305.589844
105.996803	15811.530273
109.041199	11633.700195
112.039902	12991.910156
127.051399	29383.480469
128.0354	368373.3125
135.056198	28979.519531
137.071899	12159.280273
141.066803	26975.539062
143.046204	513457.0
145.061905	24754.699219
146.046005	39543.011719
153.067093	36879.980469
160.007599	145829.59375
166.099106	22876.480469
167.045593	21677.949219
167.081894	13404.480469
169.062103	20310.740234
170.032898	9883.769531
171.076996	13916.480469
173.504593	10692.629883
175.019104	15335.370117
177.033905	32506.949219
179.046295	98091.726562
181.063202	12947.070312
185.056305	28575.199219
192.077698	13186.219727
193.695999	8083.439941
197.0569	33901.769531
201.071594	11172.639648
201.294601	16265.290039
202.868896	10383.849609
210.088501	135659.59375
228.0979	12843.709961
245.632507	9997.349609
254.078094	125709.703125
272.088989	240029.796875
286.047485	12206.230469
288.066406	31908.269531
304.060913	72141.140625
306.076508	653935.5
307.077911	15015.25
338.048309	88556.03125
411.533997	10044.05957
418.713501	12188.30957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123948
PEPMASS=611.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutathione - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123948
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123948
SCANS=4761
173.506393	8070.509766
179.046295	64821.769531
197.057007	9282.379883
210.088806	74635.140625
254.078506	265310.3125
255.080093	8115.029785
272.089294	796555.375
273.09201	17234.529297
286.051605	17916.929688
288.066498	118340.703125
304.061707	297004.59375
305.064392	11601.839844
306.077209	2125499.0
307.079712	58341.449219
338.049713	922168.125
339.052612	29176.390625
422.14801	18264.070312
482.105713	20971.119141
536.031311	9333.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123950
PEPMASS=664.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
INCHI=InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=BOPGDPNILDQYTO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123950
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123950
SCANS=4762
51.422298	16328.240234
62.9641	42167.589844
62.967201	18180.890625
78.953102	138294.296875
78.958801	3699485.0
78.9646	586208.875
78.967499	133113.703125
96.969299	961103.125
96.977303	112587.203125
133.159805	18984.189453
134.047104	688601.3125
134.059296	56222.820312
150.429092	17852.400391
150.979996	51890.210938
158.925201	1174012.0
158.941299	80003.523438
165.460495	17397.039062
174.979996	157896.203125
176.935898	142756.203125
178.6259	19014.580078
192.991394	35813.589844
211.001999	33968.0
216.974792	18923.550781
272.957214	340766.90625
299.043304	55783.019531
304.069794	15805.839844
328.046509	94976.21875
346.055908	114030.296875
397.020905	119784.796875
408.012207	77799.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123952
PEPMASS=664.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
INCHI=InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=BOPGDPNILDQYTO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123952
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123952
SCANS=4763
62.963902	56189.550781
67.564796	16788.710938
67.866898	18228.789062
78.953102	153918.5
78.958801	4213023.0
78.9646	689074.875
78.967499	142495.0
96.969398	1119654.0
96.977203	143598.59375
103.887703	16663.519531
107.036499	25064.660156
128.417206	15308.839844
134.047104	744653.0
134.059296	55488.800781
135.042801	15967.25
138.980804	23759.009766
150.980103	54788.191406
156.150696	16842.949219
158.925293	1357192.0
158.941406	86385.023438
173.101501	16691.589844
173.496704	57885.230469
174.980103	182000.40625
176.935898	189161.0
192.990494	41321.28125
211.001297	59610.011719
214.013702	20972.630859
272.957397	395369.1875
299.046112	56259.660156
328.045197	108393.0
335.068207	20997.519531
346.056	97650.546875
397.021698	123374.601562
408.012207	94825.40625
574.748108	20748.759766
664.124084	21764.560547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123954
PEPMASS=664.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
INCHI=InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=BOPGDPNILDQYTO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123954
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123954
SCANS=4764
62.9641	33036.789062
74.835503	24011.550781
78.953003	142720.59375
78.958801	3906441.0
78.9646	645253.3125
78.967499	149329.40625
87.723396	19325.050781
96.969398	1044810.0
96.977203	130811.601562
115.433403	20978.25
132.449707	23476.230469
133.501602	22607.990234
134.047195	670339.375
134.059494	43666.128906
138.980103	27936.730469
150.981003	46941.339844
151.352493	23685.230469
158.925293	1372483.0
158.941406	87491.296875
174.979904	170918.40625
176.936005	207352.90625
192.992004	39478.269531
202.142593	24572.320312
211.001999	40174.660156
258.781403	22341.789062
272.957214	377248.09375
299.044189	60285.789062
328.044708	116675.898438
335.067993	30673.330078
346.055908	111107.898438
397.020111	127659.5
408.013611	74831.882812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123956
PEPMASS=664.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
INCHI=InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=BOPGDPNILDQYTO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123956
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123956
SCANS=4765
62.3223	15486.589844
62.963902	47250.109375
62.967201	18258.230469
78.953102	134472.296875
78.958801	3701058.0
78.9646	577918.875
78.9674	128745.601562
90.066597	14411.990234
90.6604	13696.660156
94.475403	13445.589844
96.969299	1041431.0
96.977203	126414.0
103.753304	15696.139648
107.036003	19199.230469
122.997803	16242.099609
134.047104	588833.375
134.059402	43005.78125
136.964706	17905.919922
138.980606	19682.890625
150.979904	45172.121094
158.925201	1212397.0
158.941299	80906.09375
174.980103	140914.296875
176.935898	168178.59375
192.991699	27581.289062
201.173294	13857.070312
202.101303	365.230011
211.001907	42273.148438
272.957306	349701.5
291.468903	15480.05957
296.454193	18196.960938
299.044312	47098.269531
317.056091	19009.849609
328.045197	103796.398438
335.068298	21436.410156
346.055695	115212.101562
397.020813	121392.703125
408.010803	72344.273438
664.120117	23294.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123958
PEPMASS=664.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
INCHI=InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=BOPGDPNILDQYTO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123958
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123958
SCANS=4766
61.790199	17787.810547
62.964401	36046.878906
78.824097	19226.740234
78.953003	141290.703125
78.958801	3957597.0
78.9646	640491.625
78.967499	159082.796875
89.775703	16461.179688
96.969299	1080619.0
96.977203	140093.40625
113.259003	23149.25
134.047104	781029.625
134.059296	55973.25
143.409897	16731.900391
150.980896	41818.78125
158.769699	20165.279297
158.925201	1266160.0
158.941406	77737.382812
174.980301	171865.0
176.935806	189988.09375
192.992096	27324.800781
202.101196	375.059998
211.001602	44911.820312
272.957214	343465.8125
299.043488	60390.238281
328.045013	100074.0
346.056	85891.007812
350.499908	17816.410156
397.020813	134236.59375
408.012085	72490.570312
624.557373	18239.939453
664.121521	23768.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123960
PEPMASS=664.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
INCHI=InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=BOPGDPNILDQYTO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123960
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123960
SCANS=4767
202.101501	589.969971
211.003693	9213.599609
211.026001	4233.02002
272.957397	193524.296875
275.785614	5017.299805
299.044403	34782.980469
317.056	13905.549805
328.045502	152388.59375
329.05011	7202.669922
335.065002	43193.558594
346.056305	334215.09375
347.058685	14747.759766
397.021515	1008215.0
398.024414	47874.988281
408.01239	954064.125
409.014587	38026.601562
415.036499	5721.919922
426.022888	13371.049805
453.232391	6473.879883
475.384491	5973.22998
589.552979	6128.47998
668.636597	5170.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123962
PEPMASS=664.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
INCHI=InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=BOPGDPNILDQYTO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123962
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123962
SCANS=4768
188.325699	3628.540039
202.101501	640.440002
211.002396	6920.950195
245.034698	3946.110107
272.957397	176428.796875
299.04361	26117.269531
317.055206	20899.619141
328.045685	131295.203125
329.049011	4951.830078
335.065704	46657.761719
346.056396	317818.90625
347.058105	11827.160156
397.021606	831356.1875
398.024811	37802.378906
400.070709	7520.660156
408.012512	844450.125
409.014496	32714.210938
409.895813	3663.469971
426.022888	12609.05957
470.821899	4136.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123965
PEPMASS=664.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
INCHI=InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=BOPGDPNILDQYTO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123965
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123965
SCANS=4769
202.101593	678.440002
204.260498	3356.110107
211.001801	6572.669922
212.5345	3650.409912
265.573303	3500.439941
272.957397	170943.0
273.960388	4109.600098
289.513	3728.840088
299.044098	20236.130859
317.055389	15850.919922
328.045807	133960.09375
329.049011	4831.290039
335.06601	34613.71875
346.056396	294887.8125
346.132385	10142.030273
347.059509	9781.929688
386.563293	4272.600098
397.021606	805195.3125
398.024506	35468.890625
400.066803	5236.080078
408.012512	784615.0
409.015198	34037.808594
415.037506	5656.02002
426.023102	11602.639648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123967
PEPMASS=664.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
INCHI=InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=BOPGDPNILDQYTO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123967
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123967
SCANS=4770
202.101501	670.01001
272.957611	131715.5
273.962494	3757.399902
284.122101	3346.330078
299.044006	24582.060547
317.055511	13667.150391
328.045898	104950.898438
329.047699	5008.149902
335.065796	34142.78125
346.056396	237740.203125
347.058807	10422.089844
381.772491	4763.25
393.077606	4045.52002
397.021606	602589.3125
398.024902	26898.169922
400.066315	6372.0
408.012512	608379.125
409.014313	26725.830078
415.035889	4787.540039
426.025604	7318.109863
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123968
PEPMASS=664.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
INCHI=InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=BOPGDPNILDQYTO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123968
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123968
SCANS=4771
200.420197	3547.399902
202.101395	686.469971
218.945099	3796.679932
272.957489	117849.601562
299.044006	16928.050781
317.055206	11484.419922
328.045807	100421.5
335.065399	25953.880859
346.056488	207472.796875
347.058594	11006.870117
397.021606	580689.0
398.024811	23814.710938
400.07309	4494.27002
406.894806	3853.219971
408.012604	603206.375
409.014404	27299.259766
426.024689	10446.139648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123971
PEPMASS=664.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
INCHI=InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=BOPGDPNILDQYTO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123971
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123971
SCANS=4772
62.964001	90212.796875
66.963898	9044.099609
71.654602	7954.839844
74.565598	7060.870117
78.7659	16428.650391
78.9589	10182910.0
79.152802	17128.990234
83.123001	6946.819824
96.969398	2902977.0
107.036201	46345.75
120.970001	9339.610352
134.047302	1571636.0
134.985397	17149.179688
135.051407	12034.570312
136.964706	19151.210938
138.980194	46851.210938
142.930496	8670.589844
146.985306	36781.929688
150.980194	131164.796875
158.9254	2915257.0
162.980392	18612.929688
173.501999	10215.040039
174.980103	399285.5
175.987793	19795.460938
176.935898	447586.90625
176.996201	15497.589844
192.990707	94134.492188
201.070602	12167.019531
201.288193	17882.269531
202.874496	14972.030273
211.001495	153017.5
212.936096	15514.589844
214.013306	37461.269531
226.949493	8780.849609
230.946106	12411.709961
243.610397	9406.290039
245.033997	22538.599609
254.947205	36095.25
256.961487	8943.490234
272.957306	1510994.0
273.960388	14212.330078
281.031708	16284.80957
299.043793	256172.5
310.034393	18612.589844
317.05481	88644.179688
328.04541	610304.625
335.065186	152415.09375
346.056091	748625.375
347.057892	10943.429688
397.020996	1101931.0
398.02359	21605.980469
408.01181	869726.5
409.014099	16872.630859
417.97171	9991.490234
557.951111	10052.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123973
PEPMASS=664.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
INCHI=InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=BOPGDPNILDQYTO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123973
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123973
SCANS=4773
62.526901	22067.529297
62.964199	106969.296875
66.902603	22121.669922
78.959	12477550.0
79.153397	32492.109375
91.113602	24486.140625
96.969498	3216853.0
107.036301	42508.421875
122.692497	24477.589844
134.047394	1799504.0
134.984802	27609.150391
136.964996	32173.0
138.980301	34194.039062
150.980392	149642.0
158.925507	3308487.0
173.504196	44912.691406
174.980194	432593.6875
175.988007	32654.960938
176.935898	483909.40625
192.991394	95993.148438
201.071106	46452.429688
201.287201	83085.851562
202.875702	79714.796875
211.001404	191197.0
214.013107	30296.279297
254.947205	41517.109375
272.957001	1828372.0
273.960388	31955.550781
299.043793	286025.5
317.053802	69069.828125
328.045013	661763.3125
332.056793	24276.060547
335.064789	164871.0
346.055603	684581.0
397.020386	292210.5
408.011292	121399.898438
537.215088	30809.939453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123975
PEPMASS=664.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
INCHI=InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=BOPGDPNILDQYTO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123975
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123975
SCANS=4774
54.4366	25719.910156
56.736301	21578.910156
61.813301	24149.080078
62.9641	92084.953125
68.519203	25490.570312
78.9589	10905400.0
96.969398	2867568.0
96.975403	40543.410156
107.0364	38577.421875
107.200798	24428.990234
107.253197	22974.130859
134.047195	1623298.0
134.855896	25547.400391
138.979599	36781.5
146.985199	48220.730469
150.980103	124130.296875
158.9254	3083265.0
174.979996	478698.59375
176.403503	27583.140625
176.935806	460824.6875
176.994995	31717.550781
192.990906	97425.117188
201.289993	66685.203125
202.872604	51394.871094
211.001297	135819.703125
214.012894	41470.601562
245.0327	41379.929688
254.947205	50947.671875
272.957306	1455770.0
299.044098	244103.796875
310.033997	24627.939453
317.055115	77372.523438
328.045502	624657.3125
335.065186	151092.203125
346.056213	681171.6875
397.02121	1047619.0
408.012085	836281.125
418.525513	40757.601562
547.975098	30318.0
664.116882	977430.625
665.126282	31746.279297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123977
PEPMASS=664.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
INCHI=InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=BOPGDPNILDQYTO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123977
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123977
SCANS=4775
192.991592	5784.410156
201.289505	6665.189941
202.871002	6709.109863
211.001297	50766.640625
214.014206	13625.530273
230.9478	5536.120117
245.032806	7021.910156
254.947006	20240.400391
272.957397	1471824.0
281.034607	9529.110352
290.970001	8151.080078
299.044312	239310.09375
310.036713	19961.580078
317.055115	127288.398438
327.954102	7451.149902
328.04599	1200090.0
335.06601	383144.0
346.056702	2704065.0
347.05899	10930.339844
379.01181	10752.860352
394.854797	6902.419922
397.022003	7998628.0
398.024414	30330.949219
399.207306	9968.509766
400.067596	46934.210938
405.754791	9920.379883
408.012909	8292096.0
409.015289	33818.53125
410.294098	9775.799805
415.032715	48479.570312
422.354614	10104.259766
426.023895	134952.40625
431.087006	28044.679688
468.037903	16355.379883
498.045807	43350.660156
529.065918	24857.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123979
PEPMASS=664.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
INCHI=InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=BOPGDPNILDQYTO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123979
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123979
SCANS=4776
201.292603	25736.160156
211.001205	78091.0625
214.014496	22543.369141
254.948807	24556.5
272.957397	2051083.0
299.044495	357644.59375
310.035187	27942.369141
317.055389	170745.703125
323.028198	21407.490234
328.046112	1802693.0
335.066101	564916.625
344.294708	20387.779297
346.057007	4294916.0
397.022095	12580570.0
400.067413	98910.398438
408.012909	13350080.0
415.033112	82554.640625
423.263092	23166.890625
426.023895	248692.203125
431.090607	37752.0
468.034607	33479.660156
498.045105	133827.203125
529.065125	194336.296875
566.143616	177306.59375
567.267578	19834.480469
584.153381	39482.949219
633.761414	24395.150391
646.118774	27394.160156
663.991272	33364.398438
664.120972	748243.8125
665.123718	2210993.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123981
PEPMASS=664.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
INCHI=InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=BOPGDPNILDQYTO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123981
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123981
SCANS=4777
201.071106	66241.6875
201.288193	93117.476562
202.8741	111488.601562
211.000107	36207.839844
258.156891	24823.960938
272.928009	34432.449219
272.957489	612049.6875
299.044586	107670.296875
317.056305	56983.839844
328.046204	566754.125
335.066101	194872.796875
346.057007	1229929.0
397.022186	3921761.0
398.026794	67182.648438
408.013	4081728.0
409.016907	82264.539062
423.164886	37725.859375
426.021515	66874.078125
498.042511	45590.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123983
PEPMASS=664.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
INCHI=InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=BOPGDPNILDQYTO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123983
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123983
SCANS=4778
201.071304	9231.25
201.288498	41720.988281
202.873901	33962.601562
205.237305	7703.169922
272.957489	89461.398438
299.046692	17053.699219
317.057007	7888.399902
328.046692	88935.523438
335.063995	23628.880859
346.057098	192693.5
397.022308	549387.125
408.013	620385.125
409.016205	16892.779297
422.521088	13074.179688
426.02359	11848.05957
498.042114	8946.469727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123986
PEPMASS=387.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sucrose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123986
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123986
SCANS=4779
50.226398	33235.878906
55.019001	43067.96875
57.034599	51567.460938
59.013599	5266693.0
59.017399	1222328.0
59.019402	227141.203125
67.945198	37492.121094
69.521896	36614.480469
71.013603	2809458.0
71.018501	498895.5
71.021202	123243.796875
73.029503	88604.890625
73.033501	39721.609375
75.796997	35178.601562
77.8675	37168.71875
82.396004	35134.839844
83.013603	131013.398438
85.029198	304168.1875
87.008904	95250.328125
89.0242	2491861.0
89.031097	330205.5
95.013702	260214.5
95.020897	74948.773438
101.0242	1690765.0
101.0326	162860.90625
102.234497	36373.789062
110.927299	38826.480469
113.0243	1153286.0
113.034203	100545.101562
114.542702	41092.410156
119.034798	836026.625
119.045197	73233.859375
131.034607	164799.90625
131.363907	37034.730469
143.035095	388412.1875
143.338303	39716.03125
149.046204	82941.421875
161.045303	244747.5
173.519608	136532.203125
179.056107	730721.8125
192.053604	41600.539062
206.777206	43031.441406
212.947693	42239.070312
341.109192	3292255.0
342.115112	66877.757812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123988
PEPMASS=387.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sucrose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123988
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123988
SCANS=4780
50.050598	7246.009766
55.0187	37334.660156
56.998199	8422.370117
57.034302	51493.269531
57.0378	14816.769531
59.010101	121022.203125
59.013599	3183137.0
59.017399	759167.8125
59.019402	131840.0
59.536499	7439.5
68.255699	7487.990234
71.008797	65652.726562
71.013603	1739038.0
71.018501	325714.3125
71.021103	60515.199219
72.017197	10965.490234
73.029297	53609.628906
73.034302	11359.780273
78.143799	8123.109863
78.959099	19103.640625
83.013496	57079.308594
85.029198	218301.09375
85.035698	33747.191406
87.008499	62007.359375
87.014999	18424.140625
89.017303	47823.019531
89.0242	1464999.0
89.031097	201281.5
89.034401	48458.589844
95.013603	125917.796875
97.029404	19164.619141
99.0093	11270.589844
99.044998	9656.75
101.0242	961045.0
101.032501	112329.601562
101.036301	33120.199219
107.035103	13074.900391
113.0243	739065.6875
113.034103	70314.757812
113.038803	24234.019531
114.028099	11396.080078
119.034798	561657.8125
119.045403	51766.421875
125.025299	17080.019531
131.034698	97407.523438
134.046799	8552.629883
143.034805	169507.203125
149.045303	46189.261719
161.045395	146797.90625
179.056	438056.5
179.074905	23802.560547
222.259201	7735.669922
341.109009	1861378.0
341.158112	66582.773438
342.111908	33507.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123990
PEPMASS=387.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sucrose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123990
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123990
SCANS=4781
55.019001	15357.080078
55.0215	8791.480469
57.034302	36486.488281
59.010201	73450.742188
59.013599	2035670.0
59.017399	495230.40625
59.019402	84574.8125
71.008797	41634.769531
71.013603	1113872.0
71.0186	212258.09375
71.021103	41143.238281
73.029297	29753.529297
78.959396	11023.110352
83.013603	45189.878906
83.127602	8961.280273
85.029198	136185.703125
85.035599	25145.230469
87.008499	37041.628906
87.0149	14119.179688
89.017197	34056.679688
89.0242	974452.625
89.031097	135206.90625
89.0345	34654.019531
95.013702	87394.273438
97.0298	11758.25
101.0242	631437.125
101.032501	74835.796875
107.0355	11288.049805
113.0243	513408.09375
113.034203	51784.820312
119.034897	367117.1875
119.045502	37353.960938
125.024803	16894.830078
131.034897	74308.398438
143.034897	131487.0
149.045593	28017.900391
161.045502	113832.101562
169.987106	8744.679688
179.056107	330839.8125
179.075104	21905.259766
201.809204	9499.509766
331.261688	8311.780273
341.1091	1304159.0
341.158508	45978.140625
341.180389	38444.828125
342.112915	30359.810547
351.493408	9680.719727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123992
PEPMASS=387.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sucrose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123992
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123992
SCANS=4782
55.018902	18963.660156
57.0345	13058.740234
59.013599	1111988.0
59.017399	265953.1875
59.019402	47332.910156
71.013603	630554.8125
71.0186	118560.296875
73.029602	17215.109375
73.0336	7686.27002
78.959396	15225.889648
83.013802	19893.009766
83.0187	8813.349609
85.029198	84735.023438
85.035599	16079.549805
87.008499	24430.279297
87.014297	9482.349609
89.0242	528311.125
89.031197	75008.96875
95.013802	45716.429688
101.0242	331734.1875
101.0326	38908.410156
113.0243	269063.1875
113.034103	26445.830078
119.034798	199896.0
119.044998	18697.480469
125.024696	9123.660156
131.034698	35584.621094
143.034805	61921.839844
143.690598	7558.029785
149.044998	21862.289062
161.045593	71164.796875
179.056107	183773.40625
198.073807	9172.509766
200.901794	9161.209961
214.264694	7736.029785
341.109192	727188.8125
341.181396	20255.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123994
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sucrose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123994
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123994
SCANS=4783
53.577702	8220.05957
54.958199	8158.0
55.018799	77804.492188
57.034401	70406.039062
59.013699	4138706.0
60.0173	20507.650391
71.013802	1881087.0
72.017097	22985.410156
73.029503	55790.949219
83.013901	71460.546875
85.029404	318220.40625
86.033401	8778.820312
87.008698	93715.757812
89.0243	3262852.0
90.027802	42438.089844
94.042297	9046.0
95.013702	104775.0
97.029198	10071.339844
101.0243	1001654.0
102.027496	15418.849609
113.024399	826399.875
114.027603	13994.339844
119.035004	1138547.0
120.038902	13294.509766
125.0242	25195.160156
131.035095	157841.09375
143.034897	222601.703125
149.045395	126537.398438
161.045593	368302.3125
179.056	1338817.0
180.059494	45053.5
201.070206	10715.280273
201.2883	16989.339844
202.875198	16952.089844
216.988693	11853.669922
221.065994	9801.330078
265.946808	8500.339844
281.088898	13056.330078
341.108795	1244859.0
342.112213	65596.648438
343.040405	10900.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123996
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sucrose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123996
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123996
SCANS=4784
53.013802	7265.709961
55.018799	59629.070312
57.034401	62266.621094
58.363701	7763.069824
58.889	9084.990234
59.013699	3661425.0
60.016899	26563.630859
64.363503	7992.669922
69.034599	10206.860352
71.013702	1612878.0
72.017097	25463.160156
73.029404	44204.699219
83.013702	60888.390625
85.029404	299103.5
87.008598	78686.328125
89.0243	3014311.0
90.027603	31693.689453
95.013603	91399.34375
97.029099	22091.710938
99.008102	13186.599609
101.0243	900959.625
102.027397	11489.660156
111.009102	13171.259766
113.024399	732505.625
114.027702	17470.199219
115.040199	9481.769531
119.034897	1072617.0
120.039001	14760.0
125.0243	28730.529297
131.035095	141139.0
136.034607	10721.730469
143.035004	227253.203125
146.274994	9466.349609
149.045502	136925.90625
151.813797	11613.69043
161.045593	365682.09375
173.501801	9674.990234
179.056107	1344278.0
180.059494	32289.230469
201.291199	23089.759766
202.871796	22936.580078
281.085999	10966.410156
310.580109	7752.959961
321.839294	10130.549805
341.109192	1154973.0
342.112396	57785.511719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006123998
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sucrose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006123998
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006123998
SCANS=4785
50.631199	8477.450195
51.399799	7619.52002
55.0187	43815.519531
57.034401	37723.589844
59.013699	2436960.0
60.016998	20265.960938
71.013702	1122562.0
71.901802	8337.75
72.016899	15056.139648
73.029297	31219.660156
83.013603	37217.171875
85.029297	166632.0
87.008698	51815.878906
89.0243	1836245.0
90.027603	20636.029297
95.013802	49734.730469
101.0243	529586.3125
102.027496	8884.209961
113.024399	492234.3125
117.2015	7701.629883
119.034897	730811.1875
125.024399	13262.089844
131.035095	77702.117188
143.034897	138779.703125
149.045502	83077.648438
161.045502	215356.09375
179.056	847535.125
180.060104	18695.380859
185.007996	8286.910156
201.290894	26122.550781
202.871902	24802.269531
314.487	8495.540039
341.109192	723916.3125
342.11261	32071.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124001
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sucrose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124001
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124001
SCANS=4786
51.023602	8898.849609
55.018902	23232.699219
57.0345	28765.519531
59.013699	1455232.0
60.016998	10071.55957
71.013702	645709.625
73.029198	14929.209961
83.013702	25957.300781
85.029297	100064.5
87.008598	23939.019531
89.0243	1106904.0
95.013496	37975.390625
95.918297	7199.359863
101.0243	292053.3125
113.024399	257977.703125
113.033096	16733.080078
114.028297	8531.370117
114.858597	8668.009766
119.034897	385229.40625
125.0243	9828.139648
131.035004	43031.210938
143.034897	82777.351562
149.045395	34881.148438
161.045395	131999.203125
179.056107	446250.3125
180.059906	12623.209961
201.070602	11691.5
202.874695	13226.129883
216.989899	11314.240234
236.996201	9843.94043
240.589905	10007.299805
341.109497	378400.59375
342.113007	19641.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124003
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sucrose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124003
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124003
SCANS=4787
88.322098	3702.73999
89.0242	258317.796875
90.583397	6704.939941
95.013603	18507.910156
99.044899	6957.589844
101.0242	409405.8125
101.600601	5028.310059
108.7099	5264.470215
113.0243	707824.5
113.0382	19668.320312
114.027901	13409.040039
115.040199	10323.080078
119.034798	362239.3125
120.0383	7951.049805
125.024399	59774.941406
131.035004	199700.796875
143.034805	667800.875
144.038406	8509.480469
149.045395	104602.703125
161.045593	770542.875
161.070099	20837.210938
162.048996	15682.790039
173.503098	9021.169922
179.056107	3363815.0
179.085098	80660.242188
180.059494	61999.519531
201.071899	11647.290039
201.291306	15949.099609
202.871796	16324.780273
221.065201	12043.599609
236.996506	8603.519531
281.088409	122232.703125
299.899109	8899.269531
341.200195	10546.280273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124005
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sucrose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124005
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124005
SCANS=4788
89.0242	151147.09375
95.013496	9559.679688
97.029297	6661.970215
101.0242	215471.796875
113.0243	376527.3125
114.027496	5702.899902
115.0401	7910.390137
119.034798	207470.0
125.0243	29523.570312
131.035004	111797.796875
143.034805	387642.5
149.045395	59203.449219
153.359497	6484.279785
161.045593	444776.5
162.049606	16135.679688
179.056107	2018618.0
180.059601	39767.800781
201.072006	11975.290039
201.292603	26784.359375
202.869705	23283.099609
236.994995	9387.75
281.088013	68647.8125
331.780792	8076.319824
338.613403	8404.570312
341.196411	21347.949219
348.246185	8912.139648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124007
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sucrose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124007
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124007
SCANS=4789
89.0242	38243.011719
89.029404	6197.950195
95.013496	8082.029785
98.393402	5490.290039
101.0243	45811.039062
113.0243	85995.6875
119.007301	6111.290039
119.034798	44658.351562
131.034897	28587.689453
143.034897	79653.539062
149.046295	18026.589844
161.045593	101799.101562
173.487793	11125.25
179.056198	452249.3125
180.060196	9956.620117
201.071594	12360.969727
201.287506	47840.769531
202.875	42593.96875
257.004791	10062.75
263.244812	8752.980469
281.088593	18445.410156
341.201508	12572.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124009
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sucrose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124009
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124009
SCANS=4790
89.024101	12695.120117
95.511398	3370.52002
101.0242	8967.990234
113.0242	19417.820312
116.170097	4008.679932
119.034203	9723.620117
122.209503	4087.060059
131.036301	5198.299805
136.491394	4291.620117
143.034393	24536.849609
143.553299	3782.469971
155.3452	4826.240234
161.044998	22882.929688
166.858093	5013.75
168.470901	6023.72998
173.487503	6373.529785
179.055893	105063.796875
201.071899	8148.75
201.286697	22253.089844
202.875504	21808.640625
253.924103	5348.97998
257.002197	11596.129883
299.906403	10771.370117
341.202209	21743.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124011
PEPMASS=549.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maltotriose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
INCHIAUX=FYGDTMLNYKFZSV-DZOUCCHMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124011
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124011
SCANS=4791
55.0187	34658.328125
59.013599	897203.0
59.017399	213787.59375
63.409	35642.949219
69.034599	61549.550781
71.013603	670007.5
71.018501	119923.203125
73.029297	881251.125
73.0345	156580.5
83.013702	212007.59375
83.019501	49282.128906
83.903503	37413.890625
85.029297	107579.398438
87.008499	111588.796875
87.014099	55918.699219
89.0242	558963.875
89.030899	80124.578125
95.013702	42244.058594
97.029297	612024.875
97.037003	71566.828125
101.0242	1243909.0
101.0326	138682.703125
106.036697	52903.949219
113.0243	444044.3125
115.039902	144103.703125
119.034897	302188.90625
125.025002	72726.773438
131.035995	71880.242188
137.583298	39313.980469
143.034897	197747.59375
161.045395	2066502.0
161.061798	134649.09375
173.519302	185745.40625
179.056107	490912.90625
202.101196	426.630005
221.066696	611785.3125
263.077393	81200.976562
304.281494	36007.109375
341.110687	103682.203125
355.124115	42733.941406
383.120209	123570.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124014
PEPMASS=503.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maltotriose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
INCHIAUX=FYGDTMLNYKFZSV-DZOUCCHMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124014
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124014
SCANS=4792
55.018902	5963.689941
57.0345	5245.120117
57.475601	3228.550049
59.013802	254232.90625
69.034599	14783.589844
71.013802	200436.0
73.029503	293147.59375
81.0345	20437.759766
83.013802	53298.238281
85.029503	40552.96875
87.008598	25702.599609
89.024399	254773.703125
95.013298	7831.040039
97.029297	205694.203125
98.032501	4597.939941
99.008698	8824.299805
99.045197	10507.019531
101.024399	454286.8125
102.027702	6071.399902
107.1866	4081.360107
113.024498	113635.601562
115.0401	44099.109375
119.035004	116307.796875
125.024498	27979.980469
131.035004	20339.880859
142.376404	3770.439941
143.035004	100764.101562
149.045395	12676.19043
161.0457	556371.125
162.049698	11653.05957
178.524399	3354.320068
179.056107	235182.09375
180.058899	9233.269531
201.287292	10781.669922
202.873993	11468.740234
221.066498	200629.40625
222.070602	4801.930176
263.077301	45004.359375
281.088013	39628.929688
341.108612	13191.599609
383.119385	43699.351562
418.122986	5543.509766
503.293915	4309.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124016
PEPMASS=503.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maltotriose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
INCHIAUX=FYGDTMLNYKFZSV-DZOUCCHMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124016
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124016
SCANS=4793
55.018799	9388.730469
57.034401	6552.870117
59.013599	261752.90625
61.8871	3258.01001
61.960499	3955.199951
69.034302	17982.279297
71.013603	198867.90625
71.0186	7347.700195
72.017197	5016.799805
73.029297	292445.3125
81.034302	21652.060547
83.013603	59064.050781
85.029198	43033.140625
87.008499	24298.380859
89.0242	263097.3125
92.252296	3785.590088
95.013603	12578.099609
97.029198	197232.796875
99.008698	8895.820312
99.0448	10958.519531
100.515099	3891.530029
101.0242	458172.3125
102.028	8368.330078
113.0243	116784.601562
115.039902	40608.578125
119.034798	115148.203125
124.762703	3536.419922
125.0243	26424.330078
131.035095	9910.790039
141.040497	3889.620117
143.034698	110875.796875
149.045807	11612.860352
161.045593	568594.875
162.048706	12735.599609
179.056	239521.90625
201.070694	5980.899902
201.283203	3777.639893
221.066498	192234.5
222.070801	6547.680176
263.077393	48263.960938
281.087891	42116.671875
312.510712	3579.179932
341.109314	13329.509766
383.11969	37989.710938
398.620697	3804.030029
418.171509	7022.160156
506.880005	3489.810059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124018
PEPMASS=503.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maltotriose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
INCHIAUX=FYGDTMLNYKFZSV-DZOUCCHMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124018
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124018
SCANS=4794
57.838001	4899.350098
59.013699	239020.40625
69.034302	15194.549805
71.009399	5362.27002
71.013702	194287.0
73.029404	271125.3125
81.034302	19695.380859
83.013702	59809.851562
85.029297	36261.101562
87.008598	28129.759766
89.0243	254117.703125
95.013802	11219.009766
97.029198	205976.796875
99.008698	6821.200195
99.045403	6664.25
101.0243	446148.1875
108.921501	4803.790039
113.024399	106470.398438
115.039902	37483.628906
119.034798	116846.703125
125.024399	30227.980469
126.034599	5150.180176
131.034897	25600.230469
131.619904	4836.379883
143.034805	103400.601562
149.0457	8411.849609
150.102402	5922.180176
161.045593	543679.8125
162.048996	9864.660156
179.056	222711.5
183.387604	5042.580078
201.071396	6819.319824
201.291107	10783.730469
202.870697	10132.360352
221.066498	210257.796875
222.069397	6683.209961
263.077606	44719.320312
281.087708	37009.710938
341.109985	21875.599609
383.119507	94223.351562
417.734497	5817.540039
425.12851	10048.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124020
PEPMASS=503.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maltotriose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
INCHIAUX=FYGDTMLNYKFZSV-DZOUCCHMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124020
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124020
SCANS=4795
51.888302	4152.459961
54.098801	4761.850098
55.019001	4405.0
58.274899	4323.52002
59.013802	117528.398438
65.194801	4337.290039
71.013802	101498.296875
73.029503	144901.59375
77.4161	4544.970215
81.034599	11019.360352
83.013901	28191.380859
85.029404	22141.009766
87.008698	13990.730469
87.557404	4518.52002
88.493401	4753.850098
89.024399	130872.296875
97.029404	90353.71875
101.024399	245109.703125
102.028099	4987.240234
113.024597	57966.601562
115.040199	19998.910156
119.035103	60491.339844
125.024399	19725.130859
126.242798	4626.850098
131.035507	14066.400391
143.035004	51754.890625
149.046097	5612.810059
161.0457	247014.5
162.048492	6723.5
179.056198	101462.796875
180.059906	6781.640137
201.070908	7048.859863
201.292496	6449.060059
221.066498	93516.476562
263.077209	18024.859375
281.087708	13026.370117
341.107391	7238.589844
383.118988	25521.410156
464.945312	4681.0
513.620911	4994.930176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124022
PEPMASS=503.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maltotriose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
INCHIAUX=FYGDTMLNYKFZSV-DZOUCCHMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124022
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124022
SCANS=4796
59.0135	52946.71875
71.013496	43936.589844
73.029198	53684.210938
74.917999	4092.439941
81.034103	4407.160156
83.013397	15090.030273
85.029099	7654.189941
87.008598	4628.75
89.024101	52323.078125
95.717201	3258.219971
97.029099	41613.558594
101.024101	95463.046875
113.0243	27364.650391
115.039803	6994.509766
119.034698	24589.279297
125.024399	8065.830078
131.0354	5213.839844
143.034607	20702.939453
161.045593	105235.398438
168.208496	3554.600098
178.842194	3677.949951
179.056107	42501.710938
200.742096	3974.810059
202.877808	5100.009766
221.066605	38843.46875
263.077209	7400.560059
281.087311	7170.709961
364.312103	4396.330078
375.309204	3979.929932
383.121613	12503.280273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124024
PEPMASS=563.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maltotriose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
INCHIAUX=FYGDTMLNYKFZSV-DZOUCCHMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124024
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124024
SCANS=4797
161.031494	7647.180176
161.0457	146913.09375
172.876694	8462.429688
175.363098	8700.330078
179.056107	64383.398438
201.072495	12967.019531
201.287796	18644.460938
202.875198	19583.089844
263.076691	19462.740234
281.088104	46397.230469
298.583496	8427.009766
308.616394	8995.509766
311.168793	39869.488281
323.101898	12854.44043
323.291504	8713.700195
341.109894	1347859.0
342.113586	50734.609375
425.135406	18048.029297
443.142303	26635.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124026
PEPMASS=563.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maltotriose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
INCHIAUX=FYGDTMLNYKFZSV-DZOUCCHMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124026
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124026
SCANS=4798
158.446503	6244.700195
161.0457	356191.40625
169.850906	7064.899902
179.056198	154751.40625
201.070297	11080.419922
201.2845	9418.740234
221.067307	32094.310547
263.050415	8557.709961
263.077789	52652.339844
269.743408	8682.410156
281.088013	151452.59375
288.100891	9686.450195
311.170013	11479.80957
323.098694	29047.929688
341.109009	3015335.0
342.112091	95808.046875
383.118805	28966.449219
422.496185	15249.070312
425.129791	29022.919922
443.14151	52185.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124028
PEPMASS=563.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maltotriose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
INCHI=InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
INCHIAUX=FYGDTMLNYKFZSV-DZOUCCHMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124028
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124028
SCANS=4799
161.045593	315780.90625
179.056305	90085.65625
201.070908	33340.960938
201.290894	47009.910156
202.871307	36743.808594
221.070007	29412.919922
263.077698	31682.580078
281.088287	103412.703125
341.109894	3154856.0
342.113708	161921.40625
383.12439	79732.3125
423.020386	44710.570312
425.13089	252487.90625
443.142395	993674.125
444.143097	40749.761719
485.1539	46342.589844
503.164093	15630580.0
504.167114	873591.3125
545.121582	59459.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124030
PEPMASS=565.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine diphosphate glucose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124030
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124030
SCANS=4800
62.964199	531064.6875
78.953102	2521685.0
78.958801	69748872.0
78.9646	11464910.0
78.967499	2405980.0
96.969398	37078312.0
96.977203	4526494.0
96.980904	1175032.0
106.3368	445197.1875
111.019798	7730726.0
120.969498	2007336.0
132.927002	316581.1875
138.980103	4199396.0
150.980194	4517395.0
158.925201	16917030.0
158.941406	1107079.0
162.981003	380563.1875
164.0354	833280.8125
173.519501	1889392.0
174.980103	1599138.0
176.936005	1913439.0
192.990601	1956958.0
211.001404	7607823.0
241.011993	12306670.0
259.023712	483784.3125
272.957397	4439860.0
280.022614	2728705.0
305.018494	942855.3125
320.9776	1450402.0
323.0289	24854040.0
324.032013	927925.3125
384.984009	1123227.0
565.049622	1162115.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124032
PEPMASS=565.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine diphosphate glucose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124032
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124032
SCANS=4801
71.802002	473474.09375
74.618103	453787.5
78.151001	494192.1875
78.958801	65541648.0
78.9646	10667000.0
78.967499	2487750.0
87.236099	499088.5
94.878304	429916.1875
96.969398	35720540.0
96.977303	4279530.0
111.019798	6534478.0
114.168297	490955.59375
120.969398	1348412.0
138.980103	5006314.0
150.980103	3951245.0
158.925293	15847700.0
164.035904	620122.3125
173.494507	439971.09375
174.980804	1035175.0
176.935898	2086077.0
192.990799	1820666.0
202.101807	408.309998
211.001495	7099418.0
223.002594	611492.6875
241.011993	13590740.0
242.017807	539447.375
272.929291	428768.5
272.957611	5437825.0
280.022614	2894831.0
298.690796	427967.3125
305.021088	564014.625
320.977997	2081887.0
323.028992	31889490.0
324.034302	1232532.0
384.984497	1995164.0
565.050476	1877500.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124034
PEPMASS=565.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine diphosphate glucose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124034
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124034
SCANS=4802
56.034	350583.90625
60.629002	299928.40625
63.596699	351070.0
68.715302	342177.09375
69.224701	347666.59375
78.958801	41021980.0
78.9646	6780720.0
78.9674	1370546.0
96.969398	20559430.0
96.977203	2535521.0
103.549698	297586.8125
111.019798	5215041.0
120.9692	1111872.0
138.980103	2342723.0
150.980103	2302681.0
158.925293	10473060.0
173.497894	2158803.0
174.980698	925814.375
176.935898	1266334.0
192.990997	966161.125
201.626801	368470.59375
202.101303	434.779999
211.001099	3532013.0
213.629105	442528.90625
241.011902	5229299.0
272.957092	2581849.0
280.022614	1530535.0
305.019012	557829.6875
320.978912	831365.6875
323.028809	12453770.0
384.986908	463881.40625
565.046997	757088.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124036
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine diphosphate glucose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124036
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124036
SCANS=4803
78.958801	10527670.0
78.964699	1600436.0
96.969398	4936333.0
96.976997	524467.8125
100.8731	250164.5
111.019897	1074485.0
124.232803	255946.09375
138.981293	635410.375
150.980194	376149.6875
154.022903	294490.90625
158.925293	2308345.0
173.520798	518708.0
176.936798	446492.6875
198.676102	282924.59375
211.002197	1023995.0
241.011307	1343312.0
272.957092	527797.125
280.023987	493326.59375
305.024292	372126.09375
323.028595	3577715.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124038
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine diphosphate glucose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124038
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124038
SCANS=4804
186.723007	7416.5
192.990906	23799.550781
202.101593	769.570007
211.001297	360909.59375
213.366104	7358.950195
241.011902	251757.90625
280.023102	184699.203125
305.018188	22202.689453
320.978607	73640.273438
323.028992	12844700.0
323.074707	408512.09375
324.031891	413992.5
384.985107	221288.796875
402.996094	190510.296875
404.00061	11636.929688
467.070007	24402.029297
547.038208	40000.261719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124040
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine diphosphate glucose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124040
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124040
SCANS=4805
177.640793	8264.540039
192.992996	17460.839844
202.101501	684.880005
210.382706	7317.169922
211.001404	463522.90625
211.025497	22270.560547
211.358398	8862.730469
212.005707	10748.099609
241.011902	313223.40625
272.959106	13762.69043
280.022888	208779.796875
281.025909	9837.200195
305.019196	32835.589844
311.540009	8994.330078
320.978485	109546.5
323.028992	15549470.0
324.031891	489847.40625
384.985413	257821.703125
385.990112	19364.060547
402.995697	228832.203125
404.004089	10503.650391
467.072113	35920.789062
522.044678	9979.410156
547.038879	51102.699219
572.569214	8397.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124042
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine diphosphate glucose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124042
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124042
SCANS=4806
151.340393	8017.22998
176.545593	7194.830078
192.991592	17780.529297
202.101395	698.330017
211.001297	295372.0
241.0121	209129.203125
259.023712	10367.19043
272.959412	9939.269531
280.02301	152390.203125
305.020386	20355.400391
320.97879	63387.878906
323.029114	11195470.0
323.096588	277904.8125
324.032013	382051.5
327.152405	8147.870117
384.985107	156982.703125
385.988098	15056.389648
393.536499	11475.879883
402.996307	165128.203125
467.073914	21846.320312
547.038513	50551.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124045
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine diphosphate glucose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124045
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124045
SCANS=4807
184.599792	7435.470215
192.612396	7061.109863
192.991592	7968.580078
202.101593	739.799988
211.001495	211954.796875
241.011993	153426.40625
280.02301	111946.5
305.018097	12763.799805
320.978485	52979.699219
323.029114	8137780.0
323.096802	200428.90625
324.031799	248837.90625
384.985107	114218.5
402.995911	114087.796875
443.899109	10185.05957
547.039185	23437.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124047
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine diphosphate glucose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124047
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124047
SCANS=4808
192.991394	9762.120117
202.101593	781.799988
211.001297	197772.703125
223.111603	7657.790039
241.011993	128761.296875
280.022888	93000.929688
305.019714	13199.549805
320.97821	42480.039062
323.029114	7981434.0
324.032013	261068.40625
384.984894	124148.203125
402.995911	114654.398438
467.072113	9645.5
547.041626	25605.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124049
PEPMASS=565.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine diphosphate glucose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124049
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124049
SCANS=4809
52.1684	83714.546875
55.3293	73314.796875
62.964001	235613.59375
75.770897	84054.828125
78.9589	34792340.0
79.004601	83648.976562
96.969398	17427810.0
102.695999	80317.507812
111.019997	3452127.0
120.969498	827985.875
138.980194	1668240.0
150.980194	1908295.0
158.925507	7052840.0
162.980392	167433.703125
164.035706	314009.09375
168.990295	180087.90625
174.980103	594186.5
176.935806	785121.625
192.990707	790661.625
201.071701	124621.296875
201.290298	227381.0
202.872299	149310.09375
204.991699	97686.242188
211.001404	3329052.0
223.000305	186560.59375
241.011703	6192797.0
259.02179	199155.203125
262.011993	153547.5
272.957214	3296473.0
280.02301	1555812.0
305.018494	729208.6875
320.977997	1480049.0
323.028595	25072990.0
324.031708	652431.875
324.63089	101357.398438
384.984589	1595042.0
402.993896	301133.40625
418.631897	89704.90625
433.768097	112139.398438
565.047607	4378457.0
566.054504	169958.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124051
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine diphosphate glucose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124051
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124051
SCANS=4810
52.855801	171748.90625
62.964199	177244.296875
71.549004	163821.296875
75.993301	155856.203125
78.959	49042600.0
79.153297	175357.40625
96.969398	23908520.0
110.6576	154092.5
111.020103	5242068.0
120.969902	1145203.0
138.980301	2613685.0
150.980301	2482175.0
158.925507	9635735.0
164.0354	342275.09375
164.282593	165947.5
173.479706	336526.09375
174.980392	986338.625
176.935593	1101432.0
192.990799	1351973.0
201.071594	162066.796875
201.2892	551070.625
202.873306	592246.6875
204.989594	302767.59375
210.552002	181471.203125
211.001404	5025563.0
223.000595	226052.203125
241.011795	8302364.0
242.017502	226441.09375
259.022614	226470.5
262.012787	196960.90625
263.14389	187605.59375
272.335114	163883.0
272.957306	4343860.0
280.022614	2425685.0
305.017914	1045269.0
320.97821	1700522.0
321.427795	188579.09375
323.028595	30749390.0
324.032806	841382.375
375.020203	182913.0
384.984589	1023187.0
418.603699	239286.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124054
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine diphosphate glucose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124054
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124054
SCANS=4811
192.990799	80017.578125
201.287994	17806.900391
202.876297	21226.630859
211.001404	1480429.0
241.011993	1012552.0
259.020905	24035.199219
262.013306	37152.328125
272.957214	78548.429688
280.023193	742042.6875
305.018707	129068.898438
320.980011	362723.1875
321.42749	56328.511719
323.029388	51711280.0
324.031708	724515.375
324.642303	61699.488281
348.730286	16869.369141
384.985809	442138.0
402.996307	147580.296875
445.469208	17353.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124056
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine diphosphate glucose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124056
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124056
SCANS=4812
192.991898	119227.5
201.289795	328093.8125
202.871994	259221.09375
211.001404	3739762.0
240.985901	174004.203125
241.012207	2843595.0
259.020996	107901.703125
272.958191	152249.796875
280.023285	2069329.0
305.018799	312348.5
320.979309	898435.8125
321.435913	293906.09375
323.02951	139104608.0
324.031891	2575475.0
324.634399	264371.09375
384.985809	929729.125
402.996094	359452.1875
422.929596	159221.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124058
PEPMASS=565.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine diphosphate glucose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124058
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124058
SCANS=4813
173.482803	302392.90625
201.070404	234250.796875
201.289505	465383.09375
202.872696	562794.125
211.001495	2392773.0
230.951202	162197.09375
235.932693	155818.296875
238.945297	174425.90625
241.0121	1898862.0
280.023407	1095926.0
320.978485	496242.8125
323.02951	103053696.0
324.032593	2129314.0
384.985901	1486127.0
402.99649	1543500.0
423.392395	247213.5
547.039978	522060.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124060
PEPMASS=565.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine diphosphate glucose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124060
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124060
SCANS=4814
201.289993	323664.90625
202.871994	372235.1875
203.936401	101487.796875
211.001495	451525.90625
241.0112	254645.59375
264.809998	123383.398438
280.022186	154188.296875
323.029602	18577220.0
324.033112	552253.5
384.986511	182674.796875
402.996399	339160.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124063
PEPMASS=565.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine diphosphate glucose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
INCHIAUX=HSCJRCZFDFQWRP-JZMIEXBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124063
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124063
SCANS=4815
156.197403	22543.140625
201.289597	53751.621094
202.872299	48882.070312
211.001297	60509.25
216.979004	22736.550781
241.011703	42329.550781
323.02951	3270918.0
324.032288	89810.03125
384.985809	63249.421875
402.995911	48238.398438
423.303406	30635.25
555.688904	28177.720703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124065
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-alpha-Hydroxyglutaric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124065
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124065
SCANS=4816
50.066101	55270.25
55.019001	90126.453125
57.034302	5388389.0
57.037899	1266410.0
57.039799	186127.296875
68.633598	63720.460938
70.984497	66068.78125
73.6614	65652.773438
84.441399	65057.929688
85.029198	4940034.0
85.035599	700244.5
88.4571	80876.328125
90.194397	67152.203125
90.947304	80506.429688
93.344002	65909.476562
101.0242	3644548.0
101.032501	383829.40625
103.039803	3631871.0
103.048401	380096.40625
103.440201	57132.980469
114.109596	66920.453125
114.437202	66213.726562
129.019104	17218470.0
129.031204	1337178.0
129.036301	543145.3125
129.514801	61621.039062
140.530807	71158.507812
147.029694	4414870.0
147.044205	282512.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124067
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-alpha-Hydroxyglutaric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124067
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124067
SCANS=4817
52.857201	47832.25
55.0191	83440.976562
57.034302	4948317.0
57.037899	1207689.0
57.039799	180140.296875
85.029198	4454112.0
85.035599	672959.625
99.379601	58806.949219
101.0242	3492637.0
101.032501	388876.5
103.039803	3566484.0
103.048401	417475.0
129.019104	16389770.0
129.031204	1323467.0
129.036407	500595.5
130.382706	57818.199219
132.209595	56622.160156
147.029694	3662433.0
147.044205	280921.5
162.715607	63406.539062
173.519608	161940.90625
184.438004	65449.089844
186.744507	58320.121094
202.101501	509.709991
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124069
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-alpha-Hydroxyglutaric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124069
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124069
SCANS=4818
55.018799	76120.1875
57.034302	4065633.0
57.037899	1073079.0
59.553299	59444.039062
76.115402	54672.839844
82.170197	63040.789062
85.029198	3611807.0
85.035698	564185.5
101.0242	2772553.0
101.032501	330104.6875
103.039902	2849408.0
103.0485	319996.90625
129.019196	12869240.0
129.031296	1107764.0
129.036499	424034.90625
147.029694	2852102.0
147.044296	223713.703125
173.522202	133546.203125
183.819794	57207.941406
183.839096	66582.476562
184.435699	57714.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124070
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-alpha-Hydroxyglutaric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124070
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124070
SCANS=4819
55.019001	71469.84375
56.471901	55771.878906
57.034302	3037511.0
57.037899	730411.375
58.037701	56956.859375
66.720901	48945.410156
85.029198	2748048.0
85.035698	404547.09375
98.134903	60667.730469
101.0242	2250235.0
101.032501	239051.09375
103.039803	2365693.0
103.048302	252255.703125
129.019104	11198200.0
129.031204	903782.875
129.036407	377745.3125
147.029694	2649185.0
202.101807	348.609985
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124073
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-alpha-Hydroxyglutaric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124073
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124073
SCANS=4820
55.918598	36655.859375
57.034302	1973356.0
57.037998	491912.90625
60.2948	35661.199219
60.9846	38528.820312
61.9884	99474.359375
70.321503	47015.699219
83.013397	47451.570312
85.029198	1857690.0
85.035599	258586.796875
101.0242	1427655.0
101.0326	174099.59375
103.039902	1259652.0
103.048401	145220.296875
107.872704	42192.050781
117.741096	35820.609375
120.0149	39782.109375
129.019196	6463337.0
129.031296	526789.125
129.036407	187532.796875
147.0298	1649525.0
147.044296	122331.101562
202.101395	359.700012
206.687195	37689.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124075
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-alpha-Hydroxyglutaric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124075
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124075
SCANS=4821
59.138302	51220.75
85.029198	331066.3125
101.0242	285401.5
103.039803	141668.296875
105.644501	42668.46875
111.380203	41647.238281
118.994797	46123.878906
129.019104	47605200.0
129.031204	3862620.0
129.036301	1513333.0
202.101196	566.619995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124077
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-alpha-Hydroxyglutaric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124077
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124077
SCANS=4822
52.9132	49286.929688
53.5942	50630.601562
57.965698	43717.730469
71.213203	45506.648438
85.029404	394292.8125
85.035797	87207.101562
86.357101	55667.910156
101.0243	350260.5
103.040298	133657.90625
125.803596	49948.871094
129.019196	47268688.0
129.031204	3930614.0
129.036407	1508726.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124079
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-alpha-Hydroxyglutaric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124079
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124079
SCANS=4823
79.432999	52626.03125
85.029198	330683.1875
87.484497	58860.300781
96.527	54934.121094
101.0242	317121.09375
103.040001	168745.296875
129.019104	44993780.0
129.031204	3727678.0
129.036407	1503831.0
202.101196	580.640015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124081
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-alpha-Hydroxyglutaric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124081
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124081
SCANS=4824
50.233101	51675.359375
53.647701	47090.878906
64.153297	49950.269531
85.028	149311.09375
85.033302	60009.160156
101.022797	107596.398438
103.038902	79281.320312
109.613998	45926.601562
113.679497	49582.109375
129.017197	19804270.0
129.029297	1758544.0
129.0345	636155.3125
173.494598	154700.09375
202.075699	13588.80957
202.098297	768.299988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124084
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-alpha-Hydroxyglutaric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124084
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124084
SCANS=4825
51.129398	16285.230469
61.9883	49195.039062
61.991402	20439.5
63.2939	23906.810547
85.0298	39786.75
90.6259	21413.75
102.932899	21980.080078
109.375801	20818.089844
129.019196	3508857.0
129.031204	291810.09375
129.036407	112512.203125
152.449799	19042.689453
202.101501	702.140015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124086
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-alpha-Hydroxyglutaric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124086
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124086
SCANS=4826
55.018501	154988.5
57.034302	9017219.0
57.039501	278586.8125
59.2915	55915.019531
62.304298	57830.378906
72.494202	60760.191406
72.993103	57099.589844
85.029099	7131111.0
101.024101	4728377.0
103.039803	4862049.0
110.336403	52880.648438
122.873001	65693.976562
129.019196	18040710.0
147.029694	3119295.0
165.373505	61716.199219
165.526093	63739.949219
201.070999	97029.453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124089
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-alpha-Hydroxyglutaric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124089
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124089
SCANS=4827
55.018902	141511.09375
57.034401	9876217.0
73.029198	82959.710938
85.029297	7943777.0
98.115997	62392.628906
101.0243	5422554.0
103.039902	4986986.0
129.019302	18767170.0
129.626205	68218.09375
144.177795	62327.03125
147.029694	3599409.0
201.070999	72577.296875
201.290802	247685.90625
202.870697	197576.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124091
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-alpha-Hydroxyglutaric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124091
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124091
SCANS=4828
53.500702	56963.339844
55.0186	182097.09375
57.034199	9750973.0
57.039398	280748.0
59.013802	74872.15625
60.2281	61920.109375
63.715801	73837.570312
85.029099	7417588.0
94.589203	56259.148438
101.024002	5324105.0
103.039803	5065576.0
123.843399	61017.460938
129.019104	19688610.0
129.424606	64077.898438
147.029602	3877770.0
173.056793	74822.203125
174.269608	61140.699219
188.590607	55208.371094
201.289505	224654.703125
202.873001	222343.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124094
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-alpha-Hydroxyglutaric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124094
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124094
SCANS=4829
55.0187	126501.796875
57.034199	9342828.0
73.029099	62533.800781
83.014	63487.460938
83.048897	48912.359375
85.029099	6851300.0
101.024002	4748835.0
103.039703	4473223.0
129.019104	17023200.0
140.921799	49950.820312
147.029602	3133547.0
201.070694	71814.007812
201.292603	84845.382812
202.871002	118238.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124096
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-alpha-Hydroxyglutaric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124096
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124096
SCANS=4830
53.008301	49667.929688
55.0186	51577.410156
57.034199	8125101.0
57.039299	211370.0
59.013802	77679.703125
59.0495	47313.300781
85.029099	6570749.0
101.024002	4741345.0
101.032402	101440.703125
103.039703	4472822.0
123.619698	57889.25
129.019104	17613120.0
147.029694	3585565.0
147.040497	48817.378906
201.289795	87239.789062
202.871796	95419.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124098
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-alpha-Hydroxyglutaric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124098
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124098
SCANS=4831
58.736198	3292.75
61.988201	11239.769531
62.516899	3253.77002
85.029198	4447.259766
88.256897	3750.449951
97.351799	3383.790039
103.039902	4841.459961
107.5783	3659.52002
129.019104	1440552.0
152.193497	3511.610107
201.070496	6360.759766
201.287796	5979.459961
202.875504	8430.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124101
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-alpha-Hydroxyglutaric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124101
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124101
SCANS=4832
53.585999	3598.580078
57.107101	3654.399902
61.987999	12088.030273
64.970703	3779.689941
74.797897	3710.209961
87.861397	3476.530029
97.934303	3828.800049
101.024498	3419.330078
129.019104	1381358.0
136.821793	4100.22998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124103
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-alpha-Hydroxyglutaric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124103
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124103
SCANS=4833
55.427502	3908.689941
55.682701	3364.51001
61.987999	15920.450195
61.991299	3473.090088
79.621101	4051.790039
84.232697	3621.610107
86.051498	3485.929932
99.799202	3912.889893
129.019104	1342201.0
136.276001	3317.040039
165.306	3919.73999
181.061493	3868.040039
196.339706	3372.870117
201.070099	9972.389648
201.093094	3927.629883
201.287201	14504.75
202.874893	16586.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124106
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-alpha-Hydroxyglutaric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124106
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124106
SCANS=4834
57.303902	3472.189941
61.987999	14107.990234
75.376503	3557.27002
85.029099	4239.509766
117.236	3749.52002
129.019196	1299050.0
201.070801	8732.349609
201.290405	11362.530273
202.872192	9575.280273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124108
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-alpha-Hydroxyglutaric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124108
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124108
SCANS=4835
51.1688	4009.639893
61.987999	12402.55957
129.019196	1230160.0
201.070801	7955.649902
201.287903	13252.959961
202.874405	14216.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124111
PEPMASS=167.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=PYRIDOXAMINE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124111
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124111
SCANS=4836
59.014	11215.400391
71.013901	11260.860352
81.023003	5943.240234
85.4935	6054.890137
92.050598	13440.269531
96.701401	5626.540039
98.0849	5322.430176
98.347099	6156.339844
107.037498	48130.339844
107.058197	5480.859863
108.045303	194816.09375
108.054703	21214.390625
120.046303	9231.009766
121.052902	323504.0
121.064003	33925.269531
122.060997	248778.09375
122.071899	27377.720703
133.040604	19166.070312
133.050598	5939.850098
135.032501	13636.709961
135.056198	62799.140625
135.068497	13780.320312
136.041199	8240.240234
137.071899	143986.5
138.055893	71910.710938
147.056198	94346.101562
149.071899	30128.300781
150.055893	121105.898438
150.264801	5428.149902
151.065002	6260.379883
167.082504	730353.8125
167.100296	44865.328125
167.1073	21932.109375
202.101807	276.690002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124113
PEPMASS=167.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=PYRIDOXAMINE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124113
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124113
SCANS=4837
59.013901	9712.669922
62.868099	6651.799805
67.128799	6382.77002
71.013802	11316.540039
79.591599	8079.410156
92.050697	7361.029785
107.037399	28985.380859
108.045303	155391.796875
108.054199	16633.380859
121.052803	219207.90625
122.060898	157775.40625
122.071503	16066.519531
122.565804	7384.879883
133.040894	15114.110352
135.056305	41277.570312
137.071793	95283.203125
138.055893	46944.671875
147.056107	56939.269531
149.071899	21269.859375
150.055801	82606.976562
151.064194	9831.160156
157.856995	6541.439941
166.315201	8006.779785
167.082397	455000.59375
167.100098	24885.429688
173.5	14010.830078
202.101501	303.459991
207.563599	7357.930176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124116
PEPMASS=167.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=PYRIDOXAMINE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124116
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124116
SCANS=4838
59.014	12021.55957
67.682999	5978.540039
68.541702	5221.830078
71.014297	5826.77002
107.0382	13709.969727
108.045403	97034.8125
108.054298	9777.290039
121.052803	149091.796875
122.061096	116742.601562
122.0718	9108.80957
135.056198	24683.310547
137.072006	55615.589844
138.056	35023.378906
147.056198	39705.058594
149.073196	12529.589844
150.056	63646.539062
151.064606	6768.299805
167.082596	363458.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124118
PEPMASS=167.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=PYRIDOXAMINE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124118
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124118
SCANS=4839
59.014	6225.009766
71.014	4893.160156
105.774399	4221.209961
107.0373	10173.169922
107.0448	4013.060059
107.769203	3086.98999
108.045303	59327.410156
121.052803	94255.328125
122.060898	66866.90625
122.071602	5980.359863
133.041397	7484.339844
135.056305	15818.05957
137.071793	38442.320312
138.056107	16584.740234
147.056107	29974.400391
149.072495	8116.080078
150.055893	35015.53125
154.051804	3521.5
165.574493	3335.570068
167.082504	179539.796875
167.100204	10585.780273
173.463196	4256.669922
173.500198	7897.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124120
PEPMASS=167.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=PYRIDOXAMINE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124120
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124120
SCANS=4840
59.013901	4489.600098
71.014099	5606.009766
79.691902	3897.550049
81.601303	3531.439941
107.038002	9280.099609
107.382202	3340.179932
108.045403	37246.0
109.048798	3515.389893
109.807899	3598.100098
121.052696	68783.15625
122.060997	47452.191406
122.071602	8473.150391
135.056198	10492.080078
137.071793	24709.830078
138.056107	15347.830078
147.056396	17808.240234
149.072906	4309.959961
150.056	20641.759766
167.082504	132735.203125
167.730606	4606.189941
173.501007	3582.909912
178.1409	3429.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124123
PEPMASS=167.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=PYRIDOXAMINE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124123
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124123
SCANS=4841
52.0191	10816.849609
52.564899	7548.77002
52.750301	7883.359863
65.439796	8205.75
77.039497	9798.330078
80.050301	47699.058594
81.0345	10654.980469
89.014503	11691.419922
92.050301	79559.726562
93.022102	11788.25
94.029701	16625.470703
94.066002	35680.539062
96.045403	12372.070312
97.309196	7652.430176
104.050697	14020.769531
107.030098	11659.860352
107.037598	281570.8125
108.021599	27317.650391
108.045403	1281989.0
110.061096	35482.761719
119.061302	10063.219727
120.0457	47099.820312
121.0532	1862686.0
122.060997	1498963.0
132.033493	12257.950195
133.030396	12806.469727
133.040695	115248.5
134.047806	9502.669922
135.032303	38395.0
135.056396	326285.59375
136.040695	29973.25
137.072006	789616.125
138.055893	429303.8125
138.417603	10732.669922
146.048492	28483.289062
147.056198	495818.90625
149.050797	10059.240234
149.071899	154205.0
150.055893	732016.125
151.063599	67911.90625
152.011398	15339.120117
163.051498	19254.730469
165.066803	72536.59375
166.489105	12179.870117
167.082504	3377630.0
201.071396	13985.169922
201.289993	32127.859375
202.872192	29879.550781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124125
PEPMASS=167.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=PYRIDOXAMINE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124125
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124125
SCANS=4842
53.462299	8031.669922
58.517399	8384.929688
66.034798	13940.589844
75.889503	7781.490234
80.050499	37368.671875
81.034599	11203.740234
92.0504	73307.726562
93.021797	14950.099609
94.029999	14652.900391
94.0662	34759.839844
101.365097	8331.049805
103.257301	9103.110352
104.050201	9018.089844
107.037697	263796.3125
108.021896	46141.460938
108.045502	1265893.0
110.061302	43647.429688
119.061401	17076.339844
120.0457	46125.011719
121.053299	1655310.0
122.024902	28953.740234
122.0495	49154.039062
122.061096	1395780.0
132.033203	12185.160156
132.044907	9155.519531
133.040802	100673.601562
135.032593	41547.410156
135.056396	321704.8125
136.0401	20428.990234
137.049301	21254.740234
137.072006	761741.6875
138.056	431846.59375
146.048492	17242.570312
147.056305	505692.8125
148.039307	9737.910156
149.072006	152473.40625
150.056	704013.6875
151.063904	56806.519531
153.884003	9068.05957
163.051407	17816.949219
165.067001	76360.40625
166.488693	10397.709961
167.082596	3351475.0
201.288193	36382.601562
202.873993	32700.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124127
PEPMASS=167.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=PYRIDOXAMINE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124127
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124127
SCANS=4843
50.451	7691.830078
54.4058	7852.180176
67.0187	8942.790039
80.0504	42237.441406
89.015099	13575.759766
92.0504	74387.007812
92.652397	7527.700195
93.021896	13999.790039
94.029602	10247.980469
94.066101	30210.669922
106.029404	10268.269531
107.037598	277827.40625
108.021698	34421.128906
108.045403	1219625.0
110.060898	34759.53125
119.061302	10464.05957
120.045303	57111.800781
121.053299	1610361.0
122.024696	26188.960938
122.060997	1353626.0
132.033905	12821.169922
133.040695	108205.398438
135.032394	41138.539062
135.056396	298974.1875
136.040298	22494.839844
137.072006	779742.875
138.056	425909.0
140.204605	9122.290039
146.048096	23622.669922
147.056305	495279.3125
148.0401	14470.540039
149.071899	160225.40625
150.056	708064.5
151.063797	67016.78125
152.011093	14403.480469
163.051697	14524.820312
165.067093	76040.5625
167.082596	3494597.0
173.483902	9682.570312
201.290298	25793.080078
202.872101	27022.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124128
PEPMASS=167.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=PYRIDOXAMINE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124128
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124128
SCANS=4844
66.034897	9223.269531
67.018997	8943.320312
79.018402	10253.469727
80.0504	46827.769531
92.050598	76336.59375
93.021797	17702.359375
94.066002	34933.730469
104.050697	12446.919922
107.037697	259641.796875
108.021698	29702.970703
108.045502	1168714.0
110.061203	35711.660156
118.085098	8085.220215
119.060501	10764.129883
120.045403	38998.109375
121.053299	1601128.0
122.024696	24755.910156
122.050003	50547.390625
122.061203	1325974.0
132.033798	8603.30957
133.040894	100487.898438
133.9608	9344.580078
135.032501	38011.871094
135.056396	288326.8125
136.040497	23908.039062
137.072006	735151.875
138.056107	400443.0
146.048798	22867.029297
147.056305	476527.6875
149.072006	139089.5
150.056107	621065.8125
151.063705	65806.84375
152.011993	10381.030273
163.051498	15561.169922
165.066895	69205.609375
167.082596	3012001.0
201.288193	31352.529297
202.874298	32433.369141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124130
PEPMASS=167.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=PYRIDOXAMINE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)CN)O
INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124130
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124130
SCANS=4845
58.676102	8735.419922
69.034698	8332.129883
80.050499	31643.25
92.0504	69629.007812
94.029503	12840.730469
94.066002	17033.310547
98.684898	7161.779785
107.037697	235237.0
108.021896	30648.150391
108.045601	1066887.0
110.061302	35310.339844
114.448097	7973.629883
119.061501	15842.870117
120.045502	41279.839844
121.053299	1476910.0
122.024696	18936.109375
122.0494	45627.0
122.061096	1220590.0
132.032394	15281.669922
133.040802	84764.9375
135.032806	40351.601562
135.056396	254041.0
136.040497	22968.330078
137.072006	687801.0
138.056	376771.3125
146.048203	12138.980469
147.056305	418918.8125
149.071899	124553.0
150.056	573871.625
151.063904	55383.78125
161.563797	9364.55957
163.051498	23324.419922
165.067093	70324.476562
167.082596	2848587.0
201.071198	10079.540039
201.284805	20403.359375
202.876907	12857.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124132
PEPMASS=187.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homo-L-arginine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124132
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124132
SCANS=4846
52.040401	13475.089844
52.981201	16479.890625
55.637501	13548.25
58.040901	17636.240234
67.240601	14716.959961
69.375702	13605.540039
80.393097	13554.44043
86.173203	13331.230469
116.917198	12428.620117
126.103798	24701.099609
128.071503	108532.398438
145.098099	2495685.0
145.112305	175331.296875
145.118301	89172.0
170.093307	498151.40625
179.766602	13642.540039
184.378693	12473.80957
187.119995	643420.0
187.140106	31081.599609
202.101501	361.369995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124135
PEPMASS=187.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homo-L-arginine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124135
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124135
SCANS=4847
51.3479	9616.30957
53.0872	13047.820312
53.7882	10615.429688
60.5453	10480.889648
69.3778	10689.330078
96.280296	10599.150391
102.811501	12074.150391
126.104103	27896.820312
128.071594	95326.28125
145.098099	2008546.0
145.112396	137809.0
145.118301	73287.976562
170.093399	399677.5
170.111298	25908.75
187.119995	468563.59375
187.140305	22895.240234
202.101395	475.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124137
PEPMASS=187.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homo-L-arginine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124137
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124137
SCANS=4848
53.3302	8748.860352
72.009399	8716.980469
81.384102	9216.839844
96.920502	8835.30957
102.421997	8694.19043
111.870903	9007.240234
126.103203	22718.939453
126.933899	7255.830078
128.071503	89606.46875
132.159195	8597.660156
133.803406	8430.30957
145.098099	1771053.0
145.112396	126662.398438
145.118393	60051.859375
170.093399	326441.59375
187.119995	417569.59375
187.139999	19249.839844
202.101593	347.429993
206.821396	9497.19043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124139
PEPMASS=187.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homo-L-arginine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124139
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124139
SCANS=4849
51.110199	8486.929688
51.924599	6960.140137
76.7761	7735.279785
126.103897	15553.040039
128.071594	53223.800781
145.098206	1278074.0
145.112396	91291.03125
145.118393	40275.921875
170.093506	250570.09375
173.5	16088.209961
187.120193	312176.5
187.140106	16235.290039
202.1017	321.720001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124142
PEPMASS=187.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homo-L-arginine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124142
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124142
SCANS=4850
60.581799	5730.330078
98.582497	6362.129883
99.591103	6156.97998
126.104401	8045.399902
128.071396	35795.988281
137.925705	6714.640137
145.098206	771644.8125
145.112396	54420.621094
145.118393	25932.240234
148.632706	6508.109863
151.024704	5680.580078
170.093506	149530.703125
187.120102	172483.203125
202.101501	385.820007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124144
PEPMASS=187.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homo-L-arginine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124144
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124144
SCANS=4851
62.637001	7666.209961
80.846603	8378.320312
81.893204	9754.700195
87.2351	8208.94043
106.879898	7490.0
128.071701	22985.789062
128.987595	8403.44043
145.098099	2770698.0
145.112305	194079.796875
145.118301	91018.25
170.093399	1161677.0
170.111298	71224.226562
170.119507	35440.878906
202.101303	491.920013
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124146
PEPMASS=187.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homo-L-arginine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124146
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124146
SCANS=4852
93.0373	7856.910156
106.5299	8893.379883
128.072403	13553.959961
131.752594	8714.580078
145.098099	2239508.0
145.112396	159388.0
145.118301	74128.328125
170.093399	917358.125
170.111298	55213.589844
170.119598	33263.660156
173.519196	16116.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124148
PEPMASS=187.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homo-L-arginine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124148
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124148
SCANS=4853
52.660301	2949.48999
55.3624	3256.560059
57.687099	3034.929932
59.039299	2975.209961
61.988701	4252.169922
62.3979	3225.51001
67.681297	3207.669922
75.097198	3895.790039
124.557701	3745.800049
125.098099	6317.02002
145.098206	77799.046875
145.111801	6044.459961
148.376404	3496.139893
155.2789	4070.389893
158.893997	6235.890137
159.895294	5299.470215
170.093506	35331.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124150
PEPMASS=187.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homo-L-arginine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124150
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124150
SCANS=4854
55.384102	16766.070312
58.040901	32133.320312
72.008904	29371.039062
74.024498	19435.980469
76.909103	15422.450195
83.6745	14328.469727
89.0242	26846.320312
97.076698	52250.269531
99.092697	36263.339844
111.045601	39074.589844
124.088402	18577.130859
126.1035	73238.046875
128.061707	26543.779297
128.071701	449564.3125
145.098099	8147425.0
145.580093	14324.980469
170.093506	1501115.0
173.150803	17310.099609
173.485703	22735.189453
177.677795	14999.509766
187.119904	1496015.0
201.071503	21471.410156
201.290405	38053.71875
202.872498	33793.351562
203.497101	14820.299805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124153
PEPMASS=187.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homo-L-arginine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124153
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124153
SCANS=4855
58.0411	41541.289062
66.435799	16317.259766
72.009102	37366.738281
72.809898	13822.290039
84.956703	14368.570312
89.0243	30728.859375
93.476303	15623.969727
97.076897	71699.320312
99.092697	31488.470703
104.857498	19225.160156
111.044998	47829.449219
124.087997	31916.320312
126.103798	107751.398438
127.0877	15964.429688
128.071793	471825.40625
144.617599	19313.080078
145.098206	8722546.0
170.093506	1580751.0
173.505905	16484.699219
175.738998	15227.290039
179.287094	17404.720703
187.119904	1652675.0
192.6035	17485.820312
201.070801	24802.710938
201.2892	45914.0
202.873199	43271.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124155
PEPMASS=187.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homo-L-arginine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124155
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124155
SCANS=4856
53.481499	14360.969727
55.866798	17059.929688
58.040901	46009.050781
58.700001	16104.69043
64.604797	15298.929688
72.009003	28819.300781
74.024803	16328.969727
81.784103	18887.539062
89.024101	28544.830078
97.076797	63731.28125
97.111801	17675.990234
99.092499	32436.990234
111.045303	51558.390625
112.035797	17282.740234
126.103798	110518.796875
127.087799	24518.300781
128.071793	428988.90625
145.098206	8216118.0
146.101501	20944.160156
154.1884	17513.089844
170.093597	1477328.0
173.484695	37937.75
187.119904	1420282.0
201.289703	39670.398438
202.872604	30746.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124158
PEPMASS=187.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homo-L-arginine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124158
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124158
SCANS=4857
58.0411	41257.0
64.188797	13932.620117
66.848602	14006.790039
67.227402	14825.0
72.009201	26314.279297
74.171799	14786.19043
89.0243	20166.449219
97.077003	50671.390625
111.045403	40478.828125
115.757401	16177.259766
126.104202	63074.488281
128.071899	407159.8125
145.098297	7780800.0
149.706604	16957.869141
170.093597	1518604.0
173.485306	26053.320312
187.119995	1537972.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124160
PEPMASS=187.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homo-L-arginine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124160
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124160
SCANS=4858
55.9034	13236.009766
58.040901	47683.269531
72.009102	18243.390625
80.805099	20614.279297
81.448097	14790.339844
88.496002	12867.660156
89.023903	13821.25
97.077003	46138.378906
98.632797	17416.330078
99.092796	27506.660156
111.045197	38573.878906
126.103699	87152.507812
127.0877	15174.599609
128.071701	415944.8125
128.6017	15973.870117
145.098099	7527241.0
170.093399	1378828.0
187.119904	1417765.0
201.072403	18735.730469
201.287506	37478.269531
202.873306	26100.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124162
PEPMASS=187.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homo-L-arginine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124162
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124162
SCANS=4859
88.286301	4006.919922
120.344398	4228.580078
125.097099	6049.22998
128.072098	5970.600098
145.098206	1016117.0
170.093506	440118.3125
201.071701	8121.410156
201.2883	15532.480469
202.873505	13470.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124164
PEPMASS=187.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homo-L-arginine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124164
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124164
SCANS=4860
51.148399	3642.23999
57.443802	3313.399902
67.876099	3822.27002
125.097298	4561.189941
128.072205	6807.669922
145.098099	855399.625
146.100601	3924.48999
170.093506	374671.40625
177.838196	3433.810059
201.070999	7459.109863
201.287903	16844.490234
202.873993	13256.400391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124166
PEPMASS=187.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homo-L-arginine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124166
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124166
SCANS=4861
87.229401	3559.02002
89.024002	4807.029785
122.029404	4208.049805
125.096603	5460.419922
128.072006	6633.640137
145.098099	627571.6875
170.093506	271705.09375
170.108093	4254.379883
201.070602	6627.689941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124169
PEPMASS=187.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homo-L-arginine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124169
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124169
SCANS=4862
53.708302	3550.719971
77.759697	3312.070068
111.139603	4119.640137
118.484596	4407.589844
125.097504	5211.129883
128.072006	5609.140137
132.097198	3963.620117
143.951401	4909.0
145.098099	462535.1875
170.093506	176379.796875
201.071594	8864.860352
201.287399	4584.27002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124171
PEPMASS=187.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homo-L-arginine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCNC(=N)N)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
INCHIAUX=QUOGESRFPZDMMT-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124171
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124171
SCANS=4863
52.663101	3230.699951
52.7827	3339.219971
58.439301	3275.639893
85.621101	4030.27002
118.362396	3648.840088
125.097504	6549.189941
145.098206	336681.0
164.823196	3967.790039
170.093597	153601.09375
173.487503	4043.780029
201.071503	7174.569824
201.287704	9337.580078
202.874207	7419.930176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124173
PEPMASS=207.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Kynurenine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124173
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124173
SCANS=4864
59.013699	8102.959961
59.0168	3356.110107
72.008797	202618.0
72.013901	36810.609375
73.029198	22553.140625
88.079803	3259.639893
91.055496	7792.450195
91.061302	3914.899902
92.050301	253058.5
92.057602	31651.390625
101.024597	6064.299805
102.034599	16051.830078
116.0504	142152.703125
116.060501	13315.469727
118.066002	318237.90625
118.0765	29262.269531
118.0812	12532.040039
127.450996	3293.73999
128.0504	309378.90625
128.062195	24502.359375
131.037399	332279.40625
131.049606	26804.189453
131.055298	10952.75
134.061493	10134.740234
136.3237	4503.810059
144.045303	3175117.0
144.059296	225732.59375
144.065308	107843.703125
146.060898	894049.8125
146.075104	63052.398438
146.081406	29316.789062
146.089905	7596.640137
155.939194	3477.639893
161.045303	27128.560547
168.565399	3860.080078
172.040298	92271.210938
184.201904	3816.189941
190.050797	623515.5
190.072006	29218.060547
190.080795	20231.029297
207.078201	7822.029785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124175
PEPMASS=207.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Kynurenine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124175
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124175
SCANS=4865
53.730499	3364.399902
59.344799	4009.199951
61.1619	3777.699951
72.008797	40154.460938
72.013702	6228.390137
86.047699	4061.320068
87.579697	3850.389893
128.050705	13647.799805
140.558701	3720.47998
144.046005	39402.679688
146.060898	277525.5
146.075104	19648.460938
161.045395	130804.796875
172.040298	87005.25
190.050797	4438315.0
190.072098	205730.296875
190.080704	141087.796875
202.100998	465.470001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124178
PEPMASS=207.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Kynurenine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124178
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124178
SCANS=4866
61.066898	13492.320312
65.998398	19071.230469
67.129997	12744.030273
72.008904	1022346.0
79.795998	12286.389648
83.386597	12153.410156
89.9655	11515.610352
91.055397	16836.060547
92.0504	1087626.0
102.034698	66141.203125
107.834099	12330.459961
116.0504	596754.5
116.3862	12686.820312
118.066002	1472606.0
120.475197	12617.929688
128.050507	1470126.0
131.037598	1429837.0
134.060898	39575.089844
143.037796	13460.099609
143.570496	17793.109375
144.045395	13126770.0
145.048904	55497.410156
146.060898	3984176.0
147.063507	18211.949219
172.040298	447448.1875
190.050903	3007517.0
201.289703	20084.810547
202.872604	20645.449219
207.078598	18428.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124180
PEPMASS=207.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Kynurenine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124180
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124180
SCANS=4867
66.4646	18173.039062
72.008904	994092.0
91.055	41712.53125
92.050301	1071668.0
102.034599	83277.09375
116.050301	681241.625
116.060097	34650.019531
118.066002	1535014.0
128.050507	1470776.0
131.037598	1370951.0
134.061096	45934.0
144.045395	13397580.0
145.049103	54954.660156
146.060898	4027486.0
172.040298	466761.3125
190.050903	3058254.0
201.288498	27242.740234
202.873993	26506.820312
207.078201	31815.699219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124182
PEPMASS=207.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Kynurenine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124182
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124182
SCANS=4868
56.583	19756.759766
61.9883	28521.679688
65.998596	28118.710938
66.700897	19365.259766
72.009102	969800.0
87.710098	18815.369141
89.0942	17887.570312
91.055496	37267.929688
92.043602	35576.460938
92.050598	1034878.0
102.034599	80624.953125
116.050697	614832.6875
118.066299	1501774.0
128.050705	1343289.0
131.037903	1404408.0
131.054398	26701.529297
134.061295	47398.671875
144.045502	12542290.0
145.048706	43435.859375
146.061203	3893209.0
147.063599	29381.839844
172.024597	40564.128906
172.040497	471637.40625
172.057007	17985.369141
173.485703	22858.019531
190.050903	2899120.0
201.292694	22751.849609
202.8703	24643.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124184
PEPMASS=207.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Kynurenine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124184
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124184
SCANS=4869
61.988098	39519.820312
72.008904	834785.8125
91.055199	37740.589844
92.050301	894521.125
102.0345	56127.929688
104.347099	19077.599609
107.222198	16646.550781
116.042	36112.480469
116.0504	535768.1875
118.066101	1259204.0
128.050507	1201361.0
131.037598	1121659.0
131.645905	20025.009766
134.060806	35460.140625
144.045303	11179670.0
145.049103	58358.800781
146.060898	3025397.0
172.040298	415483.90625
190.050797	2486459.0
201.071594	34341.460938
201.291504	38394.320312
202.871307	38205.941406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124187
PEPMASS=207.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Kynurenine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124187
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124187
SCANS=4870
61.307701	20357.339844
61.988098	59786.238281
72.008904	725365.1875
81.536697	19376.609375
91.055199	32343.640625
92.050301	786450.875
102.034599	69769.070312
116.0504	488426.0
118.066002	1076397.0
120.044601	18665.109375
128.050598	982578.875
131.037598	953174.3125
131.342194	19391.720703
134.060593	30432.230469
139.656296	18382.609375
144.045395	9417538.0
145.049606	26232.390625
146.060898	2694759.0
172.040298	338816.5
190.050903	2072077.0
201.071198	31716.580078
207.078094	20201.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124189
PEPMASS=229.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-ribose 5-phosphate dianion - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1
INCHIAUX=PPQRONHOSHZGFQ-LMVFSUKVSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124189
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124189
SCANS=4871
59.013599	31493.939453
62.964401	8900.870117
65.550598	7324.97998
71.013603	77336.148438
71.018501	20230.109375
78.953102	210688.40625
78.958801	5796159.0
78.9646	918007.3125
78.9674	204366.90625
80.4226	8473.230469
92.927803	64527.441406
96.961601	177242.90625
96.969299	5705624.0
96.977203	667356.1875
96.980904	200316.40625
101.024597	12529.389648
102.9571	12171.650391
118.3218	8148.669922
138.979996	720739.5
138.993301	52505.980469
168.990707	37884.039062
192.990707	48456.738281
202.765594	8981.259766
229.011795	309712.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124191
PEPMASS=229.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-ribose 5-phosphate dianion - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1
INCHIAUX=PPQRONHOSHZGFQ-LMVFSUKVSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124191
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124191
SCANS=4872
53.208	24283.919922
53.334301	24438.039062
59.013901	28841.470703
71.013603	98344.460938
78.953102	218895.90625
78.958801	5650553.0
78.9646	882147.875
78.9674	201214.59375
92.927696	252158.703125
92.934799	54862.789062
96.969299	5774331.0
96.977203	679019.3125
96.980904	191914.09375
102.956398	66373.710938
113.220497	21878.009766
128.672699	25401.220703
138.979996	678685.6875
168.991699	51439.769531
192.991196	55133.328125
194.798492	25199.740234
229.011993	275812.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124193
PEPMASS=229.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-ribose 5-phosphate dianion - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1
INCHIAUX=PPQRONHOSHZGFQ-LMVFSUKVSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124193
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124193
SCANS=4873
50.222	13486.870117
59.013901	27067.890625
71.013603	77921.15625
78.953102	182661.90625
78.958801	5028538.0
78.9646	814812.875
78.9674	179869.40625
92.927696	150544.796875
92.934898	34461.339844
96.961601	163311.703125
96.969299	5196148.0
96.977203	629492.875
96.980904	177700.0
101.024498	15596.620117
102.956703	46308.628906
138.979996	608748.8125
139.4897	17603.880859
153.391403	14256.860352
168.991196	36390.289062
173.496796	35231.101562
192.990601	53140.140625
229.011795	263620.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124196
PEPMASS=229.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-ribose 5-phosphate dianion - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1
INCHIAUX=PPQRONHOSHZGFQ-LMVFSUKVSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124196
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124196
SCANS=4874
52.773201	11685.709961
54.1446	12817.679688
59.013699	28651.779297
60.351002	11180.150391
71.013603	62744.949219
78.953003	183787.90625
78.958801	5183222.0
78.9646	837065.8125
78.9674	192774.40625
82.6492	13464.469727
96.961502	167239.203125
96.969299	5276972.0
96.977203	636369.625
96.980904	193847.296875
102.000999	13594.230469
132.602997	13948.769531
138.979996	630143.375
145.019608	12342.549805
150.979996	15729.730469
168.990494	48059.5
169.004898	14391.349609
169.046494	24916.349609
173.498596	33023.878906
179.754105	11822.230469
192.990204	49995.28125
229.011902	262851.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124198
PEPMASS=229.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-ribose 5-phosphate dianion - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1
INCHIAUX=PPQRONHOSHZGFQ-LMVFSUKVSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124198
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124198
SCANS=4875
58.9594	14863.05957
71.013702	42674.621094
78.953102	153485.796875
78.958801	4079876.0
78.9646	667453.875
78.967499	139702.40625
96.9617	122585.398438
96.969398	3910122.0
96.977303	487366.1875
96.981003	129644.398438
138.980103	467751.90625
168.044098	23509.990234
168.991302	31869.140625
169.047394	40013.289062
192.991699	34904.121094
202.101303	432.179993
206.777802	16571.089844
225.186295	20787.490234
229.0121	185768.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124200
PEPMASS=229.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-ribose 5-phosphate dianion - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1
INCHIAUX=PPQRONHOSHZGFQ-LMVFSUKVSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124200
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124200
SCANS=4876
51.116299	7286.060059
59.013699	61265.109375
64.149696	9077.049805
71.013702	131170.296875
76.925102	9290.44043
78.766296	9471.129883
78.958801	8825644.0
79.152	11611.740234
83.045799	9663.120117
89.024696	14148.129883
93.230103	7543.740234
96.707603	10845.19043
96.969299	8471160.0
97.232498	10747.0
101.0242	27163.560547
112.4478	8681.570312
138.979996	931891.875
150.979996	15019.040039
168.990601	117128.101562
192.990997	75638.992188
201.290405	16558.779297
202.870193	10185.169922
229.011795	358532.1875
229.036804	18269.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124203
PEPMASS=229.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-ribose 5-phosphate dianion - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1
INCHIAUX=PPQRONHOSHZGFQ-LMVFSUKVSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124203
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124203
SCANS=4877
54.9683	8409.740234
59.013599	55470.699219
62.963799	10793.849609
71.010101	9381.120117
71.013603	119746.898438
78.7658	23440.169922
78.958702	8303544.0
79.152397	23350.660156
89.024101	10118.089844
96.706497	18356.210938
96.9692	8035649.0
97.233101	23436.279297
101.024696	16998.759766
110.968597	8152.819824
138.979996	844971.3125
168.990707	92861.6875
192.990494	71041.6875
201.071106	14732.030273
201.289001	27619.330078
202.872803	29010.130859
229.011795	330305.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124205
PEPMASS=229.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-ribose 5-phosphate dianion - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1
INCHIAUX=PPQRONHOSHZGFQ-LMVFSUKVSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124205
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124205
SCANS=4878
59.013599	54243.839844
64.297699	8141.600098
71.013603	122799.203125
78.766197	14555.450195
78.958801	8159456.0
79.152298	14310.299805
85.028603	9210.519531
89.0242	20621.839844
90.794502	7858.02002
91.316704	7764.459961
96.706596	14073.200195
96.969299	8068292.0
97.232803	16844.519531
101.024101	13819.839844
138.979996	822119.625
150.979401	9028.099609
154.270203	8371.769531
168.990494	113093.296875
173.485001	9242.259766
181.236206	8488.30957
192.990707	66329.25
201.070206	14763.05957
201.289993	17827.490234
202.871002	21773.310547
229.011703	335439.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124207
PEPMASS=229.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-ribose 5-phosphate dianion - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1
INCHIAUX=PPQRONHOSHZGFQ-LMVFSUKVSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124207
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124207
SCANS=4879
59.013599	46127.730469
62.963902	8414.110352
65.334503	8119.149902
65.347198	7194.810059
71.013603	110924.101562
78.764999	15216.349609
78.9589	7720022.0
79.153397	14443.169922
89.024399	11294.139648
96.705803	18362.560547
96.969299	7438509.0
97.2341	15205.339844
101.024101	24319.789062
122.724701	8809.400391
138.979996	803783.125
150.980392	14556.799805
168.990799	98411.40625
173.508606	8687.820312
192.990707	72414.617188
201.285797	23667.710938
202.875198	17644.990234
229.011597	300944.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124210
PEPMASS=229.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-ribose 5-phosphate dianion - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1
INCHIAUX=PPQRONHOSHZGFQ-LMVFSUKVSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124210
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124210
SCANS=4880
57.0345	9443.790039
57.693401	7961.569824
59.013401	39668.050781
62.2309	7683.879883
66.733902	6626.27002
71.013496	84687.648438
78.765404	12834.44043
78.958702	6498355.0
78.966904	161093.90625
79.152802	16506.25
89.023697	9936.410156
96.7062	16103.480469
96.969101	6359596.0
97.233597	17779.5
99.107201	8917.370117
101.0243	22559.109375
138.979904	664496.375
150.979706	13387.950195
168.990601	74513.507812
169.878799	9283.0
185.960297	9232.25
192.990906	65855.273438
201.288101	26035.929688
202.874405	27630.880859
229.011795	263000.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124212
PEPMASS=744.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADPH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
INCHI=InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=ACFIXJIJDZMPPO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124212
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124212
SCANS=4881
62.963902	58724.75
78.953102	84309.132812
78.958801	2272436.0
78.9646	360970.1875
78.9674	72217.03125
96.969299	499047.40625
96.977203	59384.820312
120.970001	28519.470703
120.979202	14548.040039
134.047104	654955.875
134.059799	48021.050781
146.985306	14704.969727
150.980301	23590.300781
158.925201	1611653.0
158.941406	107830.101562
158.948593	45169.019531
173.520096	82461.203125
174.980103	288354.8125
176.935898	187673.296875
189.673996	13914.490234
192.990997	32866.410156
202.101196	433.459991
214.015106	27052.740234
238.891205	14550.179688
254.946396	59677.160156
272.957306	247858.703125
290.966614	35802.710938
299.047791	19672.060547
328.045013	83783.390625
346.060486	23485.730469
397.020599	78416.023438
404.712097	15366.049805
408.012512	78527.3125
426.023712	25847.189453
732.018188	14150.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124214
PEPMASS=744.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADPH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
INCHI=InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=ACFIXJIJDZMPPO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124214
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124214
SCANS=4882
52.661301	10382.200195
62.963902	52018.78125
62.967899	19750.019531
78.953102	82708.5625
78.958801	2245710.0
78.9646	367172.40625
78.967499	83759.882812
96.969299	498955.6875
96.977203	71119.28125
134.047104	643147.5
134.059692	47644.761719
135.051193	12996.219727
146.986099	21571.519531
150.980698	24161.470703
158.925201	1537100.0
158.941406	101990.5
158.9487	44571.46875
173.498505	92975.648438
174.980103	300924.8125
176.935898	192448.203125
183.396194	10666.790039
187.821198	11369.480469
192.990601	51411.730469
197.708801	10780.679688
211.002396	20982.910156
214.014603	22331.570312
254.946503	50813.75
272.957306	231327.0
290.966888	14066.160156
299.045593	24354.730469
317.057312	20385.859375
328.045013	93528.023438
346.054199	34049.601562
397.021515	74425.40625
408.01181	84150.1875
415.03299	24647.179688
426.022705	31485.599609
739.632324	13530.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124216
PEPMASS=744.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADPH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
INCHI=InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=ACFIXJIJDZMPPO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124216
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124216
SCANS=4883
59.221199	10519.450195
62.963902	51970.539062
70.6194	12624.120117
78.953201	84028.328125
78.958801	2235762.0
78.9646	370198.8125
78.967499	75755.039062
96.969398	438635.90625
96.977303	58431.71875
107.036697	14524.139648
120.9701	22432.679688
129.827606	13264.780273
134.047195	588671.875
134.059799	46574.761719
146.985794	27126.269531
150.980698	34504.140625
158.925293	1548733.0
158.941406	107568.0
158.948593	50998.648438
174.980194	266960.3125
176.936005	189008.09375
192.990204	39226.628906
202.101898	298.029999
214.015793	26683.75
254.946396	47203.140625
265.146088	14362.080078
272.957306	217947.90625
299.043915	16029.889648
328.046387	56965.890625
346.055908	45769.738281
397.020294	70131.140625
408.011414	95142.960938
426.026093	28732.990234
440.509186	12956.870117
619.44342	13717.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124219
PEPMASS=744.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADPH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
INCHI=InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=ACFIXJIJDZMPPO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124219
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124219
SCANS=4884
55.466099	10515.839844
60.857601	11641.599609
62.963902	60608.601562
62.967899	23636.419922
71.669998	11091.330078
78.953003	79283.40625
78.958801	2234199.0
78.9646	336882.09375
78.9674	78157.757812
81.272003	12005.870117
81.708099	11494.700195
96.969299	441512.09375
96.977203	50386.230469
104.424698	12399.650391
105.3209	11873.099609
120.969902	28338.310547
134.047195	608339.3125
134.059906	47631.351562
134.744995	14086.660156
138.979599	13650.419922
142.472397	11357.209961
145.448303	11497.049805
146.986099	23025.630859
150.980606	28123.070312
158.925293	1491985.0
158.941498	91599.59375
158.948593	38312.121094
172.166	12704.160156
174.980103	274970.40625
176.935898	155113.40625
192.992401	23505.759766
214.013199	22748.609375
254.945908	48688.75
272.957397	255397.5
277.153198	12056.969727
290.968811	21996.830078
299.045502	20931.289062
317.055511	26049.869141
328.045105	66244.601562
346.055603	36877.21875
397.021088	69377.390625
408.012512	80032.40625
426.024109	24017.640625
702.699219	14470.44043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124221
PEPMASS=744.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADPH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
INCHI=InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=ACFIXJIJDZMPPO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124221
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124221
SCANS=4885
51.305	7797.419922
53.047501	8543.580078
53.742001	9266.360352
62.964001	47854.5
78.953102	76830.296875
78.958801	2096897.0
78.9646	339829.3125
78.967499	68945.15625
96.969398	385599.59375
96.977303	44881.878906
111.18	8404.769531
120.9701	17727.720703
134.047195	535388.375
134.059906	40982.539062
146.986206	21992.660156
150.981003	18917.779297
155.024002	9455.169922
158.925293	1284990.0
158.941605	85403.90625
158.948593	41682.289062
168.624603	11519.919922
173.518799	86735.96875
174.980103	227035.796875
176.936005	155510.59375
192.991302	21800.119141
211.003006	11267.549805
214.013702	24164.779297
238.889694	10167.080078
254.947098	34213.371094
260.925995	10245.490234
272.957306	187103.0
290.971191	15177.139648
299.045288	17229.640625
317.055298	12923.669922
328.045288	42385.96875
346.058014	23937.050781
350.168488	9231.269531
368.289612	8645.469727
397.020813	52951.601562
408.010895	60345.148438
426.022888	24678.160156
659.391418	9561.209961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124224
PEPMASS=744.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADPH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
INCHI=InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=ACFIXJIJDZMPPO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124224
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124224
SCANS=4886
202.075699	7207.950195
202.098404	441.140015
254.944702	10935.219727
260.954895	10480.360352
272.953308	136258.40625
290.963501	42811.621094
299.039703	65927.726562
317.05011	68659.710938
328.040985	360052.59375
329.044312	10921.700195
346.052002	53710.128906
352.920013	16017.269531
379.00589	32236.630859
397.015594	729160.3125
397.1091	19657.660156
398.018707	25453.619141
408.006409	1324351.0
409.008698	58154.351562
415.026306	263700.40625
416.032013	13440.530273
426.016907	1843989.0
427.01889	67541.90625
468.025604	10347.040039
476.980713	36242.589844
480.029297	22331.460938
487.971985	106197.898438
498.037506	15050.5
505.982208	45111.378906
511.046692	36397.921875
522.036926	110257.0
547.992004	18866.919922
577.913086	11480.400391
578.002319	132909.5
591.008789	20888.390625
602.002502	37793.75
608.012817	56710.359375
609.021973	807608.8125
610.02478	51692.640625
620.012329	120639.296875
621.015625	17002.060547
622.025574	14753.269531
628.093018	20833.029297
646.098877	1272980.0
647.102173	110241.5
664.10907	243156.703125
665.113403	22732.730469
701.067688	44679.820312
726.064697	334067.40625
727.064575	22574.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124226
PEPMASS=744.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADPH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
INCHI=InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=ACFIXJIJDZMPPO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124226
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124226
SCANS=4887
254.946594	8346.290039
260.957001	10143.230469
272.957611	144885.90625
290.968292	28923.710938
299.044098	65118.558594
311.867493	7949.930176
317.05481	59996.121094
328.045807	360016.8125
329.0513	11530.55957
346.056488	47755.390625
352.925507	20339.080078
379.011108	21630.839844
397.021606	696056.125
398.024414	31059.509766
408.012604	1315225.0
409.014008	50008.46875
415.03241	269123.09375
416.039703	9095.849609
426.023285	1712638.0
427.026703	62333.03125
468.0383	10574.790039
476.989014	33292.480469
480.034088	18426.660156
487.979004	110638.101562
498.044312	26157.910156
505.989807	52113.53125
511.053802	36814.851562
522.0448	103233.5
523.046021	9484.780273
548.000977	24418.070312
578.011108	130990.398438
591.01709	19681.919922
602.010498	46137.378906
608.02063	58068.738281
609.031311	807438.1875
610.033691	45933.441406
620.022095	126251.796875
621.020386	12631.320312
622.02948	15782.259766
628.100586	12219.0
646.108582	1218300.0
647.111084	103579.703125
664.119629	229441.0
665.124573	21043.929688
671.210022	9953.879883
701.081726	48208.660156
726.075623	332406.90625
727.07428	30302.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124228
PEPMASS=744.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADPH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
INCHI=InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=ACFIXJIJDZMPPO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124228
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124228
SCANS=4888
202.101395	426.429993
205.754105	7537.419922
230.9422	8210.519531
237.409698	8094.149902
254.947495	8132.370117
272.957611	125741.101562
290.968414	41445.519531
299.044312	60939.039062
310.033905	8748.019531
317.054901	46641.359375
328.045685	334792.8125
328.610809	8166.72998
346.056793	46634.5
350.861511	8096.370117
352.923309	25147.349609
379.012695	16016.5
397.021515	680696.625
398.024811	27481.080078
408.012512	1256471.0
409.014801	45568.609375
415.032196	249776.203125
426.023193	1567233.0
427.026306	56751.589844
476.990387	34003.730469
480.035492	17887.320312
487.979614	95623.476562
498.045013	23028.179688
505.989502	56558.511719
511.055389	36007.558594
513.865479	11000.120117
522.04541	92199.070312
548.002319	20630.320312
578.01062	113990.296875
591.02417	15009.519531
602.009827	37652.921875
608.021912	65586.84375
609.031311	762891.625
610.034485	38483.058594
620.020508	112023.0
621.026001	12030.259766
622.0271	16623.779297
628.104614	11258.589844
646.108521	1222356.0
647.015503	9040.0
647.112122	95668.03125
664.119324	207387.5
665.125916	16416.0
701.078979	30803.240234
726.075195	309284.1875
727.074707	25611.720703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124231
PEPMASS=744.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADPH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
INCHI=InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=ACFIXJIJDZMPPO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124231
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124231
SCANS=4889
202.101501	411.140015
220.424896	6294.040039
270.883606	6491.359863
272.957489	122836.5
290.968201	26329.880859
299.044189	56737.179688
317.054993	47746.519531
328.045807	332283.6875
329.048798	15189.980469
346.055908	42116.570312
352.924591	16386.0
379.010712	18520.310547
397.021515	607647.8125
398.023285	28131.199219
408.012299	1176306.0
409.014587	53823.980469
415.031891	215657.296875
426.023102	1576938.0
427.025513	62720.390625
468.034393	8901.370117
476.987	23645.230469
480.036804	12664.519531
484.966492	7625.02002
487.979004	91099.882812
494.997406	7180.060059
498.045685	15160.780273
505.990509	52859.738281
511.054291	33613.339844
522.044189	96747.671875
547.998108	21162.820312
548.132324	7664.930176
578.010376	126626.5
591.023071	15982.910156
602.01001	29436.660156
608.022705	49210.738281
609.030884	710373.1875
610.033203	36073.839844
619.933716	8669.0
620.021729	106625.0
622.031677	11984.070312
628.09613	9001.419922
646.108276	1114191.0
647.111206	85319.46875
664.119629	202139.90625
665.123108	24090.560547
701.080627	44219.140625
726.075073	310266.90625
727.076416	24163.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124233
PEPMASS=744.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADPH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
INCHI=InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=ACFIXJIJDZMPPO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124233
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124233
SCANS=4890
254.947296	6092.540039
272.957397	118848.101562
290.967712	31903.449219
299.043915	53668.019531
309.637207	6682.069824
317.054993	46853.601562
328.045685	313726.59375
329.050201	16801.259766
344.335602	6640.040039
346.056213	42425.140625
352.925598	12291.910156
358.921509	6500.450195
379.010803	22229.439453
397.021515	620073.625
398.024811	28768.019531
408.01239	1182709.0
409.014587	41618.269531
415.032013	231848.59375
426.023193	1477735.0
427.026306	56994.839844
476.987488	27626.369141
480.032715	17242.060547
487.979401	98415.023438
488.979309	8681.790039
498.048492	14396.450195
505.988403	38542.570312
511.055695	30339.480469
521.968811	6854.779785
522.044922	82736.96875
523.048706	9709.009766
548.000122	17278.259766
578.011108	114553.5
591.021118	22035.849609
602.013672	31377.279297
608.02002	47403.53125
609.031128	669140.375
610.03479	48236.429688
620.02063	92983.4375
621.029114	12261.509766
622.033813	11526.929688
628.097595	7948.589844
646.108521	1104178.0
647.111572	84427.210938
664.119202	192542.296875
665.12207	21921.359375
701.07843	37184.71875
726.075378	306238.90625
727.073181	24573.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124236
PEPMASS=371.539
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADPH - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
INCHI=InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=ACFIXJIJDZMPPO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124236
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124236
SCANS=4891
62.9641	38781.0
78.959	2420972.0
80.963203	7619.390137
91.547699	6306.890137
92.025398	22675.0
96.969398	423195.6875
107.0364	115697.5
108.0392	8833.589844
111.008598	11162.75
120.969704	66978.382812
134.047302	2299216.0
134.477097	6446.569824
135.050507	90681.546875
146.898697	11900.30957
146.984894	29330.089844
150.980301	42910.230469
158.925507	657202.625
160.377899	7135.290039
162.893494	75788.84375
174.980103	297778.6875
175.957993	353907.5
175.984207	11399.209961
176.459503	17582.689453
176.935806	83642.773438
192.990906	30000.880859
201.070496	10140.650391
201.289703	13161.200195
202.872299	13796.839844
211.001404	402055.5
212.004898	20787.359375
238.892502	14477.679688
240.870605	22803.980469
243.485001	55447.128906
254.946396	88217.796875
272.957214	195359.09375
273.961212	8395.849609
274.881012	19413.949219
274.910706	32960.980469
290.967896	53383.78125
292.890198	12008.049805
299.044189	15427.849609
304.010803	1127774.0
304.51239	206613.796875
305.013397	28679.910156
317.055603	11889.94043
335.065186	85143.242188
336.068695	15286.849609
346.057098	22869.390625
352.927094	14646.790039
371.538391	284098.59375
372.039703	77306.429688
372.53949	9589.019531
397.023193	13938.44043
419.730286	7650.870117
476.445312	6991.02002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124238
PEPMASS=371.539
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADPH - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
INCHI=InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=ACFIXJIJDZMPPO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124238
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124238
SCANS=4892
62.9641	28587.939453
78.959	2519305.0
80.963097	8633.150391
92.0252	17507.230469
96.969398	432202.8125
107.036301	93987.953125
111.008904	13013.80957
120.969597	52329.378906
134.047302	2401141.0
135.050507	98549.328125
146.898605	15995.099609
146.985001	38687.921875
150.980499	37846.089844
158.525696	8574.230469
158.925507	714731.5
162.8936	69288.28125
163.863998	8327.419922
174.980103	308676.59375
175.957993	376300.59375
175.983704	16205.389648
176.459595	19981.009766
176.935806	82709.851562
192.990707	32152.769531
195.624207	8603.110352
201.070099	13213.410156
201.2901	17601.740234
202.870804	18619.339844
211.001297	415067.40625
212.004303	25144.490234
230.9198	9103.200195
240.869904	24270.820312
243.484406	38220.890625
243.988098	9048.929688
244.593307	8425.969727
254.946594	71635.117188
272.957214	190931.703125
273.958099	10404.830078
274.879211	19982.589844
274.908691	31019.330078
290.967499	62018.03125
292.8927	15636.080078
299.044312	16107.469727
304.010895	1091276.0
304.512512	204980.203125
305.013794	31655.460938
317.054901	16045.370117
334.873688	12978.129883
335.064789	80023.007812
346.05481	19616.189453
352.924194	21308.529297
371.538208	251543.5
372.039886	83869.0625
372.540314	13056.660156
397.020599	17420.419922
419.454498	13133.44043
515.482483	8743.110352
542.38092	9075.839844
544.97583	10022.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124240
PEPMASS=371.539
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADPH - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
INCHI=InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=ACFIXJIJDZMPPO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124240
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124240
SCANS=4893
62.964298	26245.419922
78.7658	7956.350098
78.959	2264571.0
92.025597	21132.400391
96.969498	414886.09375
107.036301	105620.703125
120.969803	47066.878906
134.047302	2218184.0
135.050797	97904.203125
146.8992	8786.330078
146.985306	31670.810547
150.980698	30384.980469
158.925507	657902.625
162.893494	75335.132812
173.486801	9376.730469
174.980194	293741.8125
175.957993	354119.40625
175.983597	15515.030273
176.460297	14258.790039
176.935806	65487.640625
192.990906	25235.029297
201.070908	11956.509766
201.290207	30148.550781
202.871399	24661.849609
211.001297	425416.1875
212.004807	23938.539062
230.920303	11329.0
238.892105	10346.070312
240.871094	18488.509766
243.484894	48327.089844
243.510193	7846.589844
254.946304	70342.796875
272.956909	185638.40625
274.881805	18952.509766
274.910614	30524.730469
290.968109	46617.921875
292.889587	16740.679688
299.042999	14499.900391
304.010895	1084538.0
304.51239	222346.0
305.013306	22999.400391
317.056488	15962.070312
334.874786	12274.889648
335.065002	105693.101562
346.058899	15642.849609
352.92569	20155.839844
371.538513	326795.1875
372.03949	84085.773438
397.020905	19755.050781
419.4552	13982.69043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124243
PEPMASS=371.539
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADPH - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
INCHI=InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=ACFIXJIJDZMPPO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124243
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124243
SCANS=4894
62.9641	29785.25
75.7211	9864.519531
78.766403	10203.629883
78.9589	1903389.0
92.025299	12652.230469
96.969398	333584.6875
107.036301	88330.53125
114.4487	7474.720215
120.969704	34690.199219
134.047195	1830003.0
135.050507	81884.757812
146.985199	24284.439453
150.980606	31088.660156
158.925507	527457.6875
162.893494	57371.011719
174.980103	252424.59375
175.957993	280452.6875
175.983704	16286.25
176.460495	11424.849609
176.936005	68351.976562
192.989899	28769.789062
201.070496	11181.900391
201.290802	15007.790039
202.871002	15767.990234
206.656296	8646.730469
211.001297	358435.1875
212.003998	17203.650391
230.918503	10204.730469
239.667694	8418.200195
240.868103	18587.289062
243.485199	44034.078125
254.946396	63807.019531
272.957214	157015.796875
274.880615	36605.929688
274.910889	27767.890625
275.879913	11865.360352
288.947998	9813.969727
290.968201	47516.441406
292.891113	24413.140625
299.043915	17208.449219
304.010986	970324.3125
304.512604	182390.703125
305.013702	24558.070312
317.055695	21183.849609
335.065094	79563.09375
336.068115	18226.019531
346.057709	13384.69043
352.9245	12237.629883
371.538391	232407.203125
372.040192	73743.710938
397.020691	15612.650391
419.481903	16122.110352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124246
PEPMASS=371.539
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NADPH - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
INCHI=InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
INCHIAUX=ACFIXJIJDZMPPO-NNYOXOHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124246
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124246
SCANS=4895
62.964199	29857.660156
65.945503	7873.709961
78.9589	1571783.0
92.025703	13445.230469
96.969398	279331.0
105.111	8069.310059
107.036201	61797.5
120.969597	41533.050781
129.430206	8827.549805
134.047195	1434439.0
135.050705	61965.871094
146.985596	16937.150391
150.980194	26657.220703
156.894806	8823.589844
158.925507	442119.40625
162.893906	31714.949219
173.504501	9128.400391
174.980103	193017.703125
175.957901	202068.796875
175.983398	15751.240234
176.460602	17444.080078
176.936096	41273.648438
192.990204	27263.720703
201.291199	14993.700195
202.870697	17419.070312
211.001297	279192.40625
212.003998	16304.519531
226.950302	9204.719727
236.117706	10837.240234
240.871094	14267.969727
243.485504	27817.140625
254.945999	53207.230469
272.957397	122463.398438
274.879913	33085.761719
274.911407	20138.429688
290.967896	41344.339844
292.890411	24761.490234
299.044586	15455.240234
304.010986	698613.625
304.512512	110794.101562
317.053101	10491.419922
335.064789	67126.773438
346.059296	10324.910156
352.927887	10169.959961
370.867096	10205.179688
371.538391	203482.203125
372.039886	52443.28125
397.020508	18980.5
419.476593	14614.30957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124249
PEPMASS=166.975
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phospho(enol)pyruvic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124249
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124249
SCANS=4896
50.3381	63231.269531
51.1441	72110.5
62.964199	148763.09375
65.448402	71055.953125
78.953003	3526996.0
78.958801	104934896.0
78.9646	13028100.0
78.9673	3944118.0
96.969299	261920.203125
104.377899	89332.453125
148.964798	287347.40625
163.592407	63543.140625
166.975098	609016.875
207.1595	66259.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124251
PEPMASS=166.975
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phospho(enol)pyruvic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124251
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124251
SCANS=4897
62.9641	117172.796875
70.721603	93271.039062
78.953003	2645216.0
78.958801	76493696.0
78.9646	9816343.0
78.9673	2878401.0
90.929398	101541.203125
91.078697	88619.742188
112.7006	99438.882812
148.964798	134738.5
163.842499	115712.796875
166.975296	379653.59375
173.520905	213879.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124253
PEPMASS=166.975
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phospho(enol)pyruvic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124253
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124253
SCANS=4898
70.3592	62314.601562
71.163803	59559.660156
78.953003	1262649.0
78.958801	36861832.0
78.9646	4543071.0
78.9673	1354838.0
88.549004	65877.65625
96.9692	86522.546875
115.943497	81442.273438
119.485603	75680.546875
126.054398	77228.039062
132.602295	78282.273438
166.974899	233787.09375
176.4487	67346.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124256
PEPMASS=166.975
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phospho(enol)pyruvic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124256
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124256
SCANS=4899
62.964199	20123.679688
66.846497	7355.310059
78.953102	406813.90625
78.958801	11439910.0
78.9646	1520609.0
78.9673	421796.0
96.969498	25709.800781
108.0215	21421.800781
136.722305	9408.009766
148.964493	35820.101562
166.975098	58399.050781
172.904495	8759.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124258
PEPMASS=166.975
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phospho(enol)pyruvic Acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124258
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124258
SCANS=4900
50.5732	68615.523438
53.109699	74626.296875
78.953102	1233095.0
78.958801	32645090.0
78.9646	4753354.0
78.9674	1206449.0
88.988998	65419.878906
102.977997	65939.578125
126.406898	80356.132812
138.980103	1443555.0
138.992905	112815.601562
153.698502	78773.359375
173.497894	313147.8125
202.101807	429.01001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124260
PEPMASS=166.975
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phospho(enol)pyruvic Acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124260
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124260
SCANS=4901
73.450996	7882.350098
78.953102	201001.0
78.958801	5770740.0
78.9646	871015.3125
78.9674	221878.09375
85.966499	8466.009766
97.015198	8319.929688
138.980103	195248.90625
148.965103	9537.879883
152.011505	25726.089844
152.023804	9141.389648
173.516907	19784.490234
202.101898	246.179993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124262
PEPMASS=166.975
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phospho(enol)pyruvic Acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124262
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124262
SCANS=4902
57.3899	6420.470215
58.2089	6390.700195
68.665199	6003.259766
78.958702	8689899.0
116.007202	6087.620117
138.979904	714622.125
148.964096	21154.910156
151.076508	6407.689941
201.071198	10354.30957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124263
PEPMASS=166.975
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phospho(enol)pyruvic Acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124263
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124263
SCANS=4903
50.426899	7402.77002
63.229	8335.179688
63.578701	8849.669922
78.7658	22143.019531
78.958702	8846952.0
79.152397	22528.789062
96.351303	7267.149902
114.329201	9316.849609
138.979904	713929.625
148.964203	14201.69043
152.013596	8020.069824
173.484406	12688.610352
178.978699	8093.450195
201.071503	17128.929688
201.289307	43010.53125
202.872498	46957.261719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124265
PEPMASS=166.975
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phospho(enol)pyruvic Acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124265
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124265
SCANS=4904
68.058296	7856.450195
70.837196	7572.040039
78.765404	16250.259766
78.958702	8048526.0
78.967201	204698.796875
79.153099	23592.710938
84.1661	8820.040039
86.790497	8374.419922
106.273003	9614.209961
138.979904	619914.625
152.011307	10264.0
201.071503	11356.769531
201.286804	35139.578125
202.875595	34993.078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124268
PEPMASS=166.975
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phospho(enol)pyruvic Acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124268
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124268
SCANS=4905
66.390297	8261.410156
74.584396	8685.839844
78.958702	7328557.0
112.087097	9069.549805
138.979996	556252.6875
148.964096	12239.469727
201.070908	15465.769531
201.291504	21742.689453
202.871094	19124.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124270
PEPMASS=166.975
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phospho(enol)pyruvic Acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124270
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124270
SCANS=4906
78.958702	6095619.0
100.337502	10216.700195
113.447197	8647.169922
119.223099	8928.950195
138.979904	474335.8125
152.011093	10333.889648
201.069305	18470.480469
205.304001	8702.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124272
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N~2~-Acetyl-L-ornithine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124272
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124272
SCANS=4907
51.197102	8125.089844
52.9594	9328.80957
54.034698	91796.992188
54.037998	17573.800781
58.0261	44935.941406
58.029598	1244692.0
58.033298	230780.40625
58.035099	55514.929688
69.978203	8113.370117
74.726402	7175.189941
83.061302	307064.09375
83.067596	33561.980469
85.076897	59459.390625
93.742699	8075.660156
100.0765	68800.53125
112.076698	248917.5
113.071999	30036.269531
114.056198	10647.339844
125.072197	19021.650391
127.087799	31074.089844
129.103195	1056699.0
129.115402	68587.976562
129.120102	33504.320312
131.082397	10243660.0
131.094604	643302.875
131.099792	364406.0
159.504593	11184.540039
173.093094	2262323.0
173.111893	96974.382812
173.119293	66589.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124274
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N~2~-Acetyl-L-ornithine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124274
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124274
SCANS=4908
54.034599	134136.40625
54.037498	77980.679688
58.029598	1757154.0
58.033298	324043.40625
61.5019	33692.019531
62.217899	35354.308594
63.457401	39261.558594
63.8568	40652.730469
64.827904	39272.339844
77.423599	44062.828125
79.216904	43674.171875
83.061203	504647.40625
85.077301	87682.023438
100.076897	99839.382812
112.076599	353244.40625
127.087997	85320.148438
129.103195	1859764.0
129.115295	119675.5
131.082504	18192400.0
131.094604	1138281.0
131.099899	622340.375
167.646896	40123.609375
173.093094	4124639.0
173.111603	162382.0
173.499496	89655.101562
206.444794	43246.878906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124277
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N~2~-Acetyl-L-ornithine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124277
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124277
SCANS=4909
54.034901	72577.9375
54.514301	79714.84375
58.029598	2043118.0
58.033298	342311.09375
82.174301	68019.523438
83.061203	569375.375
85.077599	81707.140625
100.077003	126969.796875
112.076599	451790.40625
124.357399	70234.546875
129.103195	1844135.0
129.114807	140978.90625
129.606995	85561.90625
131.082397	18240000.0
131.094604	1065448.0
131.099792	675525.875
158.608505	67106.710938
158.670395	64675.890625
173.093094	4123261.0
173.497192	274363.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124279
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N~2~-Acetyl-L-ornithine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124279
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124279
SCANS=4910
58.029598	684524.8125
58.033199	84314.226562
65.856499	78715.960938
83.061203	206041.796875
112.077103	163198.796875
129.103195	712963.0
131.082504	7641110.0
131.094696	492099.8125
131.100098	254321.09375
173.093094	1644183.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124281
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N~2~-Acetyl-L-ornithine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124281
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124281
SCANS=4911
54.034901	15756.129883
55.942501	7652.700195
58.029598	185952.0
58.033298	34873.429688
83.061203	45618.851562
85.0774	13147.419922
100.077003	8070.560059
112.076797	39917.628906
127.088097	8559.339844
129.103195	179130.40625
130.344299	8444.19043
131.082504	1954943.0
131.094696	120985.296875
131.099899	66786.742188
139.986496	8286.200195
146.778305	7234.870117
147.410507	7419.029785
149.000397	7176.97998
167.241104	8661.30957
173.093094	430972.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124283
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N~2~-Acetyl-L-ornithine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124283
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124283
SCANS=4912
54.034698	23452.130859
58.029598	376399.6875
70.362503	3715.959961
75.271797	4595.439941
76.965897	4433.669922
76.969902	55299.058594
83.061203	109412.703125
85.076897	40188.421875
86.054199	4365.5
87.054001	4949.609863
94.980301	17598.160156
96.865196	5289.509766
100.0765	19538.480469
106.303902	4206.129883
112.069099	5878.390137
112.076599	86211.632812
113.071999	7084.029785
125.0718	8196.629883
127.087402	7765.290039
129.103302	286842.1875
130.6689	4502.609863
131.082504	2932648.0
131.497803	5958.02002
154.947296	399286.1875
155.946899	10835.389648
172.957993	33295.390625
173.093002	475221.09375
174.144302	5018.939941
201.070801	8485.030273
201.287003	10165.330078
202.875107	9220.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124285
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N~2~-Acetyl-L-ornithine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124285
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124285
SCANS=4913
50.471001	7500.290039
53.180099	6000.209961
54.034801	28296.0
58.0298	401884.8125
69.663597	6584.660156
71.273697	6642.560059
76.9701	54046.941406
83.061401	111552.601562
85.076897	39670.140625
94.980499	14202.299805
100.076698	24409.269531
108.917999	6221.310059
112.076897	100851.101562
113.0718	17517.859375
119.3685	6697.779785
127.087502	17078.429688
129.103394	294887.90625
131.082703	3134882.0
154.947495	370502.59375
155.946594	11552.120117
172.958206	23252.949219
173.093094	489225.8125
201.292694	11361.269531
202.868698	9825.05957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124288
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N~2~-Acetyl-L-ornithine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124288
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124288
SCANS=4914
52.582802	6403.990234
54.034698	22487.730469
58.029598	337425.1875
65.267899	6763.680176
76.969803	56099.671875
83.061203	88353.453125
85.076897	32653.310547
94.980797	14959.80957
100.076401	23607.220703
112.076698	78581.117188
125.072197	10853.419922
127.087799	10644.620117
129.093399	10810.179688
129.103394	250124.09375
131.082504	2572858.0
154.947296	470153.90625
155.947098	16145.509766
155.962097	8398.599609
171.3508	7617.97998
172.957794	29835.300781
173.093002	413810.59375
189.204895	8156.660156
201.290207	13985.339844
202.872696	14392.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124290
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N~2~-Acetyl-L-ornithine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124290
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124290
SCANS=4915
52.805801	6909.049805
54.034801	12386.280273
58.0298	192997.90625
58.7444	7491.97998
76.970001	80401.5625
79.3582	6671.200195
83.061401	54410.78125
85.077103	15644.129883
94.980698	19082.490234
112.076599	52155.199219
112.993797	6871.399902
113.209801	8819.150391
129.103394	158703.703125
131.082703	1525925.0
154.947495	573295.875
154.962708	9654.870117
155.946701	20330.429688
172.957794	47399.398438
173.093094	240274.40625
201.071899	12280.959961
201.2901	23656.660156
202.871307	23191.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124292
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N~2~-Acetyl-L-ornithine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124292
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124292
SCANS=4916
54.034801	5315.350098
58.029598	89416.53125
59.707401	4082.659912
72.723	5073.740234
76.965302	4110.330078
76.969902	79019.15625
83.061203	21279.769531
85.076897	8726.330078
94.9804	22926.810547
100.077003	6653.859863
103.650398	4603.850098
112.076599	19931.720703
112.493896	4607.180176
129.103302	70040.296875
131.082596	734172.875
154.947403	652442.0
155.946899	23454.050781
172.957794	66719.476562
173.093002	112405.703125
173.957108	4622.709961
201.290604	9588.179688
202.872803	9733.80957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124295
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N~2~-Acetyl-L-ornithine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124295
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124295
SCANS=4917
58.029598	18488.060547
58.128799	4710.890137
72.697899	5059.939941
112.0765	32100.660156
129.103394	447538.3125
130.669495	35289.800781
131.082397	24171240.0
131.497101	35747.230469
154.947296	21690.679688
155.081207	8283.259766
173.093002	3388909.0
174.095993	36470.300781
201.289597	8511.780273
202.871796	11306.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124297
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N~2~-Acetyl-L-ornithine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124297
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124297
SCANS=4918
58.029499	51805.550781
76.277802	52622.511719
93.153999	57085.78125
112.076202	169725.90625
129.103302	2349927.0
130.668198	162886.703125
131.082397	134616800.0
131.498505	154452.0
140.415298	64505.691406
173.091904	139231.203125
174.096207	146005.203125
201.287994	74768.59375
202.873505	117554.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124299
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N~2~-Acetyl-L-ornithine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124299
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124299
SCANS=4919
56.543598	144662.40625
58.192799	152757.796875
70.430603	155410.796875
94.057198	173311.40625
129.103195	2083040.0
130.669998	357639.59375
131.082397	136975600.0
131.497299	381525.5
201.289307	897466.0
202.872803	705267.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124302
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N~2~-Acetyl-L-ornithine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124302
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124302
SCANS=4920
52.394798	121704.203125
57.3834	141585.0
70.741402	122862.0
83.307999	126429.703125
95.833702	143053.59375
100.442299	127979.5
101.824303	162339.296875
120.7118	143600.296875
122.440804	142766.296875
129.102997	449388.59375
131.082504	38660752.0
173.485596	235115.09375
180.380905	130257.5
199.574203	150173.296875
201.070602	385697.90625
205.562302	137593.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124304
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N~2~-Acetyl-L-ornithine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124304
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124304
SCANS=4921
54.422401	41650.429688
67.547699	39625.828125
89.4263	35037.359375
92.593102	44124.910156
99.504501	45349.890625
129.103394	275967.8125
131.082504	17126980.0
154.947098	93851.992188
156.351501	39859.351562
159.055801	39261.179688
188.557693	48346.160156
201.071503	56665.070312
201.291306	75129.820312
202.872406	98168.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124307
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N~2~-Acetyl-L-ornithine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124307
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124307
SCANS=4922
57.0364	23745.820312
57.284	20192.609375
58.0298	46526.5
77.654297	22722.519531
94.364601	23022.880859
129.103302	514653.09375
129.114899	41629.960938
131.082397	30716460.0
131.094604	2253319.0
131.100006	1074749.0
173.094193	47810.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124309
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N~2~-Acetyl-L-ornithine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C/C(=N/[C@@H](CCCN)C(=O)O)/O
INCHI=InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124309
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124309
SCANS=4923
58.1357	61042.519531
78.573898	60060.53125
101.355103	61728.359375
104.858704	70238.226562
129.103302	132194.0
129.113403	88579.539062
131.082397	8519720.0
131.094604	631233.0
131.100204	295572.8125
173.495697	173540.0
196.352997	84509.203125
202.101303	291.929993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124311
PEPMASS=184.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-phosphoglyceric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)
INCHIAUX=OSJPPGNTCRNQQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124311
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124311
SCANS=4924
55.0728	5707.609863
62.270901	7510.700195
62.964298	7440.240234
78.953003	240695.703125
78.958801	6877380.0
78.9646	835198.5
78.9673	253343.0
87.0084	27303.980469
87.014099	10873.179688
91.420502	6698.089844
96.7742	7358.560059
96.969398	4943649.0
96.977203	459162.09375
96.980598	182295.296875
102.622902	7198.72998
108.902199	14039.639648
110.898804	36892.070312
166.975098	96268.882812
184.985596	561300.0
185.005295	21268.029297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124313
PEPMASS=184.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-phosphoglyceric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)
INCHIAUX=OSJPPGNTCRNQQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124313
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124313
SCANS=4925
59.9417	13275.070312
61.811699	11900.459961
62.964001	14581.639648
78.953102	389737.90625
78.958801	11196040.0
78.9646	1446669.0
78.9673	427041.0
79.5382	12488.19043
87.0084	39659.960938
96.969299	8772995.0
96.977203	851654.1875
96.980598	341524.90625
101.885498	13423.55957
110.899498	26157.289062
136.964294	15154.30957
162.066803	11248.660156
166.974899	139701.796875
184.985596	1005511.0
185.005402	47539.480469
185.610397	12548.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124315
PEPMASS=184.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-phosphoglyceric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)
INCHIAUX=OSJPPGNTCRNQQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124315
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124315
SCANS=4926
66.652603	21121.400391
71.125504	19192.150391
78.953003	467089.6875
78.958801	13849350.0
78.9646	1747150.0
78.9673	538666.125
87.008797	47676.820312
96.969398	10076280.0
96.977203	970572.625
96.980598	396493.59375
104.338097	20815.359375
143.827393	22115.300781
166.974899	160872.5
173.498199	57820.699219
184.985596	1052192.0
185.005402	47994.011719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124318
PEPMASS=184.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-phosphoglyceric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)
INCHIAUX=OSJPPGNTCRNQQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124318
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124318
SCANS=4927
78.953102	207846.40625
78.958801	5933344.0
78.9646	769636.1875
78.9674	223323.09375
83.261497	8457.830078
87.008499	32203.109375
96.969398	4530295.0
96.977303	441018.6875
96.980698	176817.203125
110.451302	8808.330078
166.975098	83987.203125
184.985596	535047.5
185.005402	22736.699219
205.251602	9475.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124320
PEPMASS=184.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-phosphoglyceric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)
INCHIAUX=OSJPPGNTCRNQQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124320
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124320
SCANS=4928
72.555199	7840.560059
77.058502	10312.320312
78.953003	158140.40625
78.958801	4661955.0
78.9646	596995.0
78.9673	175312.203125
87.009102	16765.380859
96.961502	109859.398438
96.969398	3479211.0
96.977203	342928.1875
96.980698	129894.203125
113.308296	7767.910156
166.974792	57165.808594
184.985596	368607.6875
191.919296	8807.019531
202.101105	228.929993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124322
PEPMASS=184.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-phosphoglyceric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)
INCHIAUX=OSJPPGNTCRNQQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124322
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124322
SCANS=4929
50.317001	8564.980469
56.796501	8778.629883
60.18	8203.049805
71.250801	8653.679688
73.217201	9489.889648
78.953102	77687.640625
78.958801	2268480.0
78.9646	303472.5
78.9674	83061.132812
87.008499	182324.59375
87.015198	23421.660156
96.961601	245425.40625
96.969398	7754141.0
96.977203	816108.6875
96.980698	303612.5
166.975006	3792199.0
166.992706	186469.796875
166.999893	122497.796875
173.497299	24294.699219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124324
PEPMASS=184.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-phosphoglyceric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)O)OP(=O)(O)O
INCHI=InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)
INCHIAUX=OSJPPGNTCRNQQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124324
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124324
SCANS=4930
78.953201	31637.539062
78.958801	890196.125
78.964699	130263.398438
78.967499	30621.759766
82.709503	8244.980469
87.008499	87664.3125
88.514503	8838.019531
96.961601	109217.898438
96.969398	3226444.0
96.977203	361352.59375
96.980797	122811.5
103.769203	8312.69043
109.188904	7783.330078
163.021393	7763.25
166.975006	1431555.0
166.992798	80252.070312
166.999603	41777.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124326
PEPMASS=242.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124326
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124326
SCANS=4931
50.0037	4959.700195
56.204201	3150.429932
59.014099	3515.639893
65.014297	27825.939453
65.0186	8008.339844
67.0299	55533.839844
71.013802	9042.009766
81.045601	213405.296875
81.051598	25178.740234
82.030098	6912.370117
91.0299	71690.507812
91.036903	6071.080078
108.033302	8380.5
109.040604	577953.375
109.050003	44945.359375
109.053802	19708.619141
110.035896	76524.273438
110.045097	4728.399902
118.966599	8705.730469
141.027405	3402.879883
141.995804	3620.179932
146.961197	11559.19043
152.046494	78527.226562
174.956497	10621.379883
187.706299	3512.790039
193.130096	3430.219971
242.078293	98599.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124328
PEPMASS=242.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124328
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124328
SCANS=4932
53.875999	4928.910156
65.014297	26859.960938
67.0299	67038.453125
67.0345	12101.400391
71.013901	12063.349609
81.045601	258275.703125
81.051598	32745.089844
82.0298	10660.660156
84.165901	4705.560059
88.5326	4781.680176
91.029999	79173.492188
91.037003	6707.970215
108.032898	13972.709961
109.040604	713805.375
109.050003	58128.070312
109.053902	22882.720703
110.035797	86826.007812
110.044998	6761.350098
113.193604	5357.439941
118.9664	5750.22998
126.130898	4420.629883
146.9617	11138.0
152.046494	97861.046875
174.956894	8441.179688
242.078293	113073.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124330
PEPMASS=242.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124330
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124330
SCANS=4933
65.014297	19949.429688
67.0299	63833.199219
71.014198	7903.660156
81.045601	232334.796875
81.051697	26151.179688
83.965401	6785.22998
91.029999	64692.019531
108.033302	11781.19043
109.040604	582401.8125
109.050003	48774.460938
110.035797	71620.820312
118.966599	7276.02002
123.600998	6811.330078
146.962097	11959.360352
152.046295	91445.382812
174.957001	8351.410156
202.101593	234.029999
242.078293	97612.257812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124332
PEPMASS=242.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124332
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124332
SCANS=4934
65.014603	13911.419922
67.0299	35830.109375
81.045601	112837.101562
90.8274	6993.569824
91.029999	44517.179688
92.273399	6678.77002
108.033203	7715.779785
109.040604	345167.90625
109.050003	25236.539062
110.035896	36489.359375
112.491997	6433.100098
118.966698	7504.22998
137.342499	8947.200195
139.068802	6375.5
146.9617	12353.120117
152.046494	58559.140625
154.921295	6686.629883
174.956207	11186.129883
214.641907	7040.589844
226.567993	7665.220215
242.078201	47285.628906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124335
PEPMASS=242.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124335
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124335
SCANS=4935
65.014503	6356.299805
67.030197	6553.22998
81.045502	50065.609375
91.030197	10187.009766
102.174797	4795.069824
109.040497	120290.703125
109.049797	9194.179688
110.036003	14328.629883
110.043999	4719.990234
118.965797	8099.569824
146.961807	10900.580078
148.714203	4612.419922
152.046005	20485.630859
174.955902	16510.720703
242.078598	19693.470703
242.592194	5023.810059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124337
PEPMASS=242.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124337
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124337
SCANS=4936
70.2668	8805.259766
76.383202	8340.929688
78.856903	8212.169922
81.045898	13527.889648
91.0299	180339.796875
91.036797	21845.359375
109.040604	447550.6875
109.050003	40127.679688
110.035797	226412.5
110.045097	17984.289062
126.067596	19020.089844
152.046402	151019.0
174.955704	26072.060547
182.056793	9957.679688
199.072205	12115.55957
202.102493	663.400024
218.601807	7887.439941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124340
PEPMASS=242.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124340
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124340
SCANS=4937
52.271702	3531.5
56.223301	3449.129883
59.0135	8285.790039
61.987999	15466.419922
62.498199	3206.550049
65.014297	7861.450195
67.0298	23044.039062
68.995399	24277.880859
71.013496	5512.27002
81.040901	5075.109863
81.045403	80856.476562
82.029701	4922.759766
88.771004	3743.790039
91.0299	18643.779297
109.040497	319322.6875
110.035797	31039.75
112.985298	34349.910156
142.101898	3846.560059
152.046402	27533.710938
182.9888	12727.490234
201.288498	10532.009766
202.873093	9854.400391
242.078293	28142.150391
242.872696	13415.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124342
PEPMASS=242.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124342
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124342
SCANS=4938
51.239799	3896.429932
59.0135	10240.780273
61.987999	10842.910156
65.014297	10522.660156
67.0298	24606.689453
68.995399	25612.5
70.5839	3415.810059
71.013702	3631.780029
78.614403	3497.570068
81.045403	76799.132812
91.0298	20247.429688
109.040497	304600.8125
110.035698	34896.761719
112.985397	31467.109375
145.006302	3886.959961
152.046402	30289.640625
161.513504	4023.110107
173.503906	3929.389893
182.987793	15409.379883
201.071304	7162.080078
201.287506	13488.929688
202.874802	14599.900391
242.078094	31063.679688
242.872192	10437.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124344
PEPMASS=242.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124344
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124344
SCANS=4939
59.013699	5326.129883
61.987999	14273.040039
64.697701	3677.459961
65.014198	14117.19043
67.0298	26110.740234
68.995399	20668.830078
71.013603	3421.570068
81.040901	3738.27002
81.045403	71758.21875
82.029503	4350.290039
83.048401	3950.899902
91.0299	17317.869141
102.928802	3350.27002
109.040497	320151.6875
110.035896	30838.650391
112.985199	32372.070312
131.181396	4177.470215
152.046494	32790.050781
164.895401	5811.779785
182.988602	17067.849609
201.069199	4496.939941
201.288605	12658.19043
202.872894	12222.429688
205.256805	4431.990234
242.0784	31119.380859
242.872803	15216.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124347
PEPMASS=242.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124347
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124347
SCANS=4940
59.013699	4221.660156
61.987999	15176.269531
65.014198	11076.389648
67.0298	17912.339844
68.995499	26550.640625
81.045403	62294.628906
84.900101	3624.949951
91.030098	14836.870117
109.040497	227497.40625
110.035698	15919.410156
112.985397	30902.990234
138.864502	4492.640137
152.0466	22942.210938
164.895706	5563.589844
173.502808	7086.220215
182.989105	10915.950195
201.071503	5813.890137
201.288498	10142.94043
202.873703	10658.919922
242.0784	22022.849609
242.871994	17255.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124349
PEPMASS=242.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124349
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124349
SCANS=4941
59.0135	9109.30957
61.987999	12193.19043
67.0298	12167.799805
68.995499	23319.910156
81.045403	32967.828125
91.0298	9815.839844
105.686096	3473.5
109.040497	131216.703125
110.035599	13718.040039
111.354897	3481.620117
112.985199	43938.488281
129.021393	3442.97998
129.966507	3890.179932
132.991592	4417.97998
152.046494	12241.580078
164.895004	6325.930176
182.988297	13226.900391
201.291107	8827.769531
202.871201	10023.879883
242.078293	11167.55957
242.872604	12942.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124351
PEPMASS=242.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124351
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124351
SCANS=4942
63.940498	19576.419922
67.029999	18249.830078
81.045601	77958.453125
91.0299	1302348.0
98.150803	23442.449219
100.454201	17456.199219
109.040604	8418414.0
109.355003	19636.669922
110.035896	2549022.0
112.237999	19313.099609
126.067299	259497.09375
152.046494	1733247.0
181.061905	32611.929688
182.057297	111169.203125
199.072495	318739.59375
201.069702	41299.511719
201.289307	84255.546875
202.872604	87469.890625
224.068207	52363.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124354
PEPMASS=242.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124354
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124354
SCANS=4943
79.204399	40670.730469
80.208801	42748.628906
81.045998	75100.023438
91.030197	1325028.0
95.060699	48826.179688
101.3694	35055.179688
102.243698	32595.189453
106.230499	40502.519531
109.041	7691505.0
110.036201	2326955.0
110.045197	55129.570312
121.716698	36800.171875
126.067398	245330.09375
152.046707	1497984.0
182.057297	100517.203125
199.072601	326436.8125
201.072006	110802.5
201.289993	194591.59375
202.871704	197671.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124356
PEPMASS=242.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124356
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124356
SCANS=4944
65.264	51862.089844
81.093697	54717.898438
87.250099	47000.140625
91.029999	580999.125
102.946999	51096.859375
109.040802	3457596.0
110.036102	1040021.0
126.067802	90362.609375
152.046494	746770.3125
199.072006	81702.523438
201.071304	106331.296875
201.289703	257311.5
202.872406	237500.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124358
PEPMASS=242.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124358
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124358
SCANS=4945
73.580101	19038.199219
91.0298	180188.703125
93.940102	20855.060547
109.040604	1024625.0
110.028503	24265.839844
110.035797	354046.09375
126.067902	37769.460938
152.046494	219314.296875
199.071701	36572.410156
201.070999	35759.730469
201.289307	105083.0
202.872192	107507.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124360
PEPMASS=242.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124360
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124360
SCANS=4946
88.691803	6480.930176
91.0298	96409.226562
108.747498	6483.629883
109.040604	546699.125
110.035797	178845.40625
126.067902	18675.380859
152.046402	107038.398438
182.056793	8696.959961
182.989594	12724.929688
199.072495	22772.589844
201.071396	14682.349609
201.287399	25632.160156
202.874893	27319.609375
235.694305	7151.450195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124362
PEPMASS=296.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxyadenosine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124362
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124362
SCANS=4947
68.345596	74490.46875
134.046997	518115.3125
173.518097	280594.59375
177.870697	89416.789062
250.095596	119542.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124365
PEPMASS=296.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxyadenosine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124365
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124365
SCANS=4948
134.047104	1042347.0
159.216995	37100.078125
202.101898	672.27002
250.094696	1760100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124367
PEPMASS=250.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxyadenosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124367
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124367
SCANS=4949
51.9753	4555.529785
57.9757	4456.490234
59.013802	42476.851562
60.414902	4319.450195
61.988098	18577.289062
65.014503	8774.55957
68.995598	5530.850098
83.688103	5457.939941
89.024399	4869.859863
92.025299	153203.703125
107.036301	235593.796875
117.020203	5128.310059
117.410599	4909.589844
118.040604	10227.830078
130.943497	6820.0
133.039505	21312.880859
133.052094	35381.019531
134.047195	2086981.0
135.050995	12200.290039
147.006805	7342.160156
160.063004	204884.0
185.502701	6099.350098
201.071396	10737.040039
248.332001	5037.680176
249.580994	9931.769531
250.094406	457872.1875
250.143906	21481.830078
250.994705	8111.390137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124370
PEPMASS=250.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxyadenosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124370
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124370
SCANS=4950
52.043098	4638.080078
53.949699	4671.149902
59.013699	43838.25
61.988201	19915.289062
65.014702	10843.969727
71.013802	7405.02002
80.5532	4362.990234
89.024002	4926.470215
92.025299	113585.101562
92.995598	4718.490234
99.0047	6623.450195
107.036301	187067.296875
116.996803	6462.560059
117.020203	6154.700195
118.041199	7926.72998
130.942795	5201.990234
132.030807	5936.310059
133.039398	20029.619141
133.052094	25169.800781
133.620499	6236.970215
134.047195	1808565.0
135.0504	9407.910156
147.006104	10070.980469
160.063004	174064.5
185.502396	10580.019531
186.980698	6944.069824
186.999496	4921.02002
201.072403	5511.919922
201.2892	13005.580078
202.873001	13288.599609
249.5811	9910.339844
250.094406	389294.59375
250.143906	18976.599609
250.994598	6185.649902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124372
PEPMASS=250.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxyadenosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124372
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124372
SCANS=4951
56.270901	4258.430176
59.013699	36457.75
61.988201	20805.300781
92.019203	6326.569824
92.025299	95555.421875
107.036301	149638.203125
118.041298	5892.600098
126.999496	6457.509766
133.039307	15707.400391
133.051895	25604.070312
134.047195	1542636.0
147.006104	12271.410156
160.063004	139707.40625
185.501907	10479.049805
194.930099	5498.75
201.290497	20275.189453
202.871201	17810.279297
249.581207	13886.19043
250.094406	320365.1875
250.141907	11765.44043
250.994003	9460.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124375
PEPMASS=250.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxyadenosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124375
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124375
SCANS=4952
59.013699	31215.080078
61.988098	22825.589844
65.014198	9150.099609
71.013702	5356.549805
92.019402	5020.819824
92.0252	90353.90625
92.995796	4641.0
107.036201	136840.296875
116.995796	9908.150391
118.0411	4974.620117
130.944107	4569.580078
133.039505	12454.219727
133.051804	15103.379883
134.047195	1242902.0
135.050797	7352.22998
147.006393	9917.5
160.062897	117284.398438
165.956894	5981.189941
185.502304	5170.890137
201.291199	9784.719727
202.870499	7515.22998
226.801697	6388.299805
249.580704	13522.589844
250.094498	261746.796875
250.145401	16417.949219
250.996902	10727.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124377
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Galactose 1-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-FPRJBGLDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124377
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124377
SCANS=4953
58.261398	5398.680176
59.013599	12338.639648
60.838299	4398.209961
62.9641	14005.959961
71.014099	5508.830078
78.953003	294837.3125
78.958702	8800288.0
78.9646	1036497.0
78.967201	336417.1875
96.969398	2438293.0
96.977203	223158.5
96.980598	89389.546875
99.152199	4912.399902
101.025002	6811.529785
113.024498	7514.350098
114.434998	4908.560059
138.980103	372280.6875
138.993301	17967.480469
150.979904	14039.19043
168.991806	10544.370117
173.496597	18913.400391
199.001099	13744.139648
241.011993	305080.3125
241.041	10088.990234
258.334991	4722.839844
259.022308	1791486.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124379
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Galactose 1-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-FPRJBGLDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124379
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124379
SCANS=4954
62.964298	22963.349609
65.575996	18030.75
67.965599	25886.869141
78.953102	602113.5
78.958801	17104500.0
78.9646	2200764.0
78.9673	636993.375
79.0028	31233.589844
80.101601	19672.660156
96.961601	146051.296875
96.969398	4710045.0
96.977303	455567.5
96.980698	178239.5
138.980103	746179.6875
138.993195	37587.21875
149.223206	20902.869141
150.981201	29027.609375
168.991592	23212.390625
173.497299	84063.601562
203.253006	20287.839844
241.011993	611993.125
259.022491	3673163.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124381
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Galactose 1-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-FPRJBGLDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124381
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124381
SCANS=4955
58.442402	29788.400391
59.013901	44076.378906
78.953003	442287.8125
78.958801	13470140.0
78.9646	1639418.0
78.9673	512506.6875
93.155296	38126.46875
96.969398	3548478.0
96.977303	324579.1875
96.980598	133799.296875
105.020401	31280.089844
138.980103	521988.6875
142.122101	31402.839844
159.687897	34562.929688
173.497299	177585.59375
184.398499	37156.011719
241.011795	488876.90625
259.022491	2446978.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124383
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Galactose 1-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-FPRJBGLDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124383
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124383
SCANS=4956
55.5695	34415.859375
59.346298	26200.929688
61.595501	30591.169922
65.239899	32642.880859
77.274101	30601.699219
78.953102	288435.5
78.958801	8426532.0
78.964699	1038621.0
78.9673	298060.6875
96.969398	2278365.0
96.977303	209898.59375
108.902	52959.980469
110.212997	30553.699219
110.899399	31164.539062
127.486397	31139.689453
138.980103	352972.40625
173.520401	53984.679688
184.985901	201497.5
222.941696	93171.4375
241.012207	302251.6875
259.022491	1845379.0
263.983887	29115.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124386
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Galactose 1-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-FPRJBGLDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124386
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124386
SCANS=4957
51.051998	15236.94043
59.432098	13987.490234
67.473503	14557.299805
78.953003	210261.296875
78.958801	6493704.0
78.9646	810457.3125
78.9673	264235.1875
96.969299	1814293.0
96.977303	175054.796875
96.980598	66408.703125
98.818703	12396.179688
103.1623	13219.410156
105.019302	29227.810547
108.9021	18444.449219
110.899597	25262.820312
114.517799	13528.30957
117.1222	13897.219727
121.891403	14591.25
134.262405	12818.230469
137.105606	12874.780273
138.979996	238026.40625
163.043304	13426.870117
173.519104	23917.529297
184.985504	287856.3125
193.369293	15136.0
222.941498	126014.0
241.011902	174688.40625
259.0224	1075956.0
265.469299	14164.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124388
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Galactose 1-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-FPRJBGLDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124388
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124388
SCANS=4958
78.953201	81110.210938
78.958801	2267584.0
78.9646	315575.5
78.9674	84012.671875
83.013901	4464.890137
85.029503	5059.169922
86.254601	3543.610107
92.9384	4835.419922
95.013901	4736.649902
96.961601	140707.40625
96.969398	4220638.0
96.977203	473321.90625
96.980797	155937.796875
97.030403	7691.080078
101.0242	23866.150391
113.0243	30407.570312
125.024803	6654.75
131.035095	15061.05957
132.970306	8343.820312
138.980103	1086432.0
138.9935	74308.460938
138.999207	34603.378906
143.036194	6549.700195
150.980103	123515.5
161.045395	24984.910156
168.990799	93490.570312
172.790298	4344.459961
173.519196	13081.709961
180.990707	74421.859375
192.990997	5998.669922
199.001297	113221.101562
204.990707	34221.429688
213.019501	5882.490234
223.001602	54405.070312
241.011902	5475691.0
241.041306	212213.90625
241.054504	168546.09375
259.022491	553979.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124390
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Galactose 1-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-FPRJBGLDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124390
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124390
SCANS=4959
78.9589	1121964.0
78.964699	158432.0
96.969398	2697183.0
96.977097	292722.3125
96.980797	127243.398438
108.901901	74518.367188
110.899399	59948.53125
138.979996	682535.875
138.993195	48792.199219
150.979797	85712.09375
168.991196	78396.90625
180.991394	49561.710938
184.985596	174680.09375
199.001694	81117.203125
202.102203	612.969971
222.941696	1333001.0
222.968307	51320.488281
223.000107	42752.070312
241.011902	3988019.0
241.041199	157515.703125
241.053802	116510.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124392
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Galactose 1-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-FPRJBGLDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124392
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124392
SCANS=4960
78.464897	7661.850098
78.470001	7736.120117
78.9589	479313.3125
78.9646	62649.160156
96.961601	36473.070312
96.969398	1099344.0
96.977203	117864.398438
96.980797	37842.441406
103.855103	9597.169922
138.979996	288571.1875
138.993103	19588.289062
150.980301	23971.519531
161.192993	8662.400391
168.990707	25485.630859
173.5177	13716.339844
180.991592	11865.219727
196.054199	57743.570312
199.001007	32946.488281
202.102005	474.220001
222.941803	98150.789062
223.001007	10226.700195
231.228302	8895.019531
239.0159	18114.679688
241.011993	1593357.0
241.041	60500.550781
241.054993	47989.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124395
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Galactose 1-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1
INCHIAUX=HXXFSFRBOHSIMQ-FPRJBGLDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124395
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124395
SCANS=4961
70.180702	3297.419922
78.959099	180403.796875
81.527603	3440.320068
88.249901	3546.25
88.3815	3731.290039
92.658096	3748.590088
96.969498	475143.3125
116.923698	3683.909912
138.980194	101236.898438
150.980499	8647.799805
161.045898	5028.149902
168.990906	17515.560547
174.998596	7894.379883
180.990707	10732.740234
195.0047	9435.240234
197.282593	3825.780029
199.001694	18284.259766
201.070496	6497.649902
201.285507	3850.22998
238.994904	5478.72998
241.011597	634364.375
242.0159	5125.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124397
PEPMASS=266.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxyguanosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124397
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124397
SCANS=4962
55.851002	43769.699219
59.013599	238732.0
65.014603	113638.398438
65.998703	51491.730469
66.009598	259067.0
67.835197	50887.550781
69.7136	46052.121094
79.316299	49034.71875
82.040802	281287.59375
90.0103	61802.480469
92.025703	108049.398438
96.843102	49099.628906
106.028503	224798.0
106.041496	106927.796875
107.036102	850141.875
108.020103	1076874.0
126.030701	2507116.0
133.015503	6192591.0
133.028	360571.3125
133.033096	214319.90625
134.035904	401421.90625
141.792999	49803.628906
147.589798	46906.109375
149.034103	235173.296875
150.042007	14656050.0
150.057007	746495.125
150.063004	520175.1875
151.026001	185853.296875
154.818298	49974.140625
157.537399	45276.800781
159.030899	87899.578125
176.057693	1491015.0
227.201706	50139.039062
266.089813	6505510.0
266.123291	213750.0
266.138214	165285.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124399
PEPMASS=266.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxyguanosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124399
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124399
SCANS=4963
50.158401	44253.539062
50.8111	36496.660156
59.013599	251442.703125
65.014603	90598.109375
65.998901	57832.039062
66.009499	289501.6875
71.013802	41668.949219
78.009903	80769.210938
82.040802	223955.0
86.724998	40554.898438
90.009804	65025.320312
92.0252	140180.90625
96.1082	46211.71875
97.628403	43594.769531
97.920799	44518.96875
106.028297	181955.90625
106.041199	126276.601562
107.036102	831854.125
108.020203	1214901.0
108.029404	90858.53125
125.046799	67218.078125
126.030701	2967759.0
126.042297	205999.59375
133.015396	6704007.0
133.028107	400833.8125
133.032898	198755.296875
134.035797	532831.875
149.034302	254842.703125
150.042007	14677460.0
150.0569	754525.625
150.063004	463688.0
151.026199	181776.0
159.032303	90464.273438
176.057693	1582828.0
192.434494	47233.089844
266.089691	6791280.0
275.138611	45664.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124402
PEPMASS=266.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxyguanosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124402
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124402
SCANS=4964
50.2995	52231.710938
59.013699	248688.203125
59.635899	47910.21875
65.014503	97402.703125
65.998497	58467.988281
66.009598	264616.40625
81.045601	52758.328125
82.040901	208570.40625
92.025597	108983.703125
106.028397	154451.09375
106.0411	114564.796875
107.036102	732664.875
108.020203	1342262.0
108.029503	122739.398438
114.9021	50443.289062
126.0308	2391328.0
126.042397	151268.703125
133.015503	6443759.0
133.028107	397768.8125
133.033096	206735.09375
134.035797	444096.0
136.906693	51074.140625
149.033997	244719.90625
150.042099	13961090.0
150.057007	739094.6875
150.063095	471816.3125
151.025803	159567.703125
151.0383	49029.109375
159.031693	79831.75
176.057693	1677228.0
266.089813	5963113.0
266.123688	187376.0
266.138214	160181.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124405
PEPMASS=266.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxyguanosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124405
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124405
SCANS=4965
57.153301	50779.769531
59.0135	182142.296875
65.014503	71086.742188
65.998497	80900.867188
66.009697	140648.203125
67.598602	49565.261719
69.255898	53883.949219
82.040802	166155.40625
92.025398	94722.046875
106.028	208771.40625
106.041	74319.039062
107.036102	573811.6875
107.709801	50097.46875
108.020103	923240.625
125.047401	76173.609375
126.030701	2252800.0
133.015503	4932273.0
133.028	303769.8125
133.033005	192426.203125
134.035904	390791.3125
149.034302	171041.90625
150.042007	11561740.0
150.0569	609405.875
150.063095	395309.0
151.026794	109287.101562
167.837799	51553.320312
176.057693	1500240.0
214.546707	49114.261719
266.0896	5109504.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124407
PEPMASS=266.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxyguanosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124407
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124407
SCANS=4966
59.013901	90113.40625
65.998398	57243.019531
66.009697	105284.796875
66.013298	41155.171875
82.041496	72902.273438
90.009804	44627.539062
91.547203	48183.140625
106.028999	82775.3125
106.041397	75231.210938
107.036003	350976.6875
108.020103	587562.125
117.659897	38599.628906
126.030701	1178807.0
133.015503	2920004.0
134.035797	259438.5
146.134201	48928.441406
149.034805	83550.328125
150.042007	6865675.0
150.0569	359426.3125
150.063202	268180.59375
151.027405	63150.660156
152.754807	44303.851562
159.031494	42966.230469
173.497604	221432.703125
176.057693	707610.625
266.089691	3103830.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124409
PEPMASS=266.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxyguanosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124409
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124409
SCANS=4967
73.8479	6385.149902
74.017303	7575.72998
82.041298	11240.129883
107.036102	112510.703125
108.020302	77983.882812
125.0466	9038.179688
126.030701	56232.800781
133.015396	1214930.0
133.028	82272.632812
133.033295	37445.269531
134.035995	21920.480469
149.034195	31859.25
150.041901	17170600.0
150.056793	1045112.0
150.063095	589841.625
151.026306	14372.209961
176.057693	1222432.0
176.076294	64436.308594
176.084595	40396.648438
202.101501	224.929993
206.067398	11274.389648
218.068893	11400.089844
236.079102	38962.691406
248.078995	128998.898438
266.089691	592217.875
266.123108	20773.25
267.092499	9376.780273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124411
PEPMASS=266.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxyguanosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124411
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124411
SCANS=4968
68.998901	48541.601562
83.618103	42742.128906
107.036102	174005.09375
108.020699	78884.90625
126.030899	122573.898438
133.015503	1850041.0
133.028198	112015.5
150.042007	30737300.0
150.0569	1795925.0
150.063095	1070085.0
154.198196	49305.210938
172.369797	46294.539062
176.057693	1720742.0
184.828003	47675.800781
202.102295	644.97998
212.477005	57699.761719
236.0793	90076.617188
248.078705	246011.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124414
PEPMASS=266.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxyguanosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124414
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124414
SCANS=4969
71.529701	53073.578125
107.036598	126205.101562
107.043503	56725.808594
108.0205	65032.230469
127.918098	51188.769531
133.015396	1315486.0
150.042007	22638870.0
150.0569	1360390.0
150.063095	711843.8125
173.521301	112604.601562
176.057693	1382718.0
193.559998	56269.140625
201.403305	52028.109375
202.101898	581.01001
248.078598	172634.703125
264.880707	53510.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124416
PEPMASS=266.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxyguanosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124416
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124416
SCANS=4970
94.318001	41393.53125
123.758102	36163.210938
133.015305	174889.296875
150.042007	3239713.0
150.057007	193154.40625
150.062805	107750.101562
161.173706	41004.589844
176.0578	157492.703125
202.102097	688.179993
208.377502	37392.019531
241.485107	37402.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124419
PEPMASS=266.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxyguanosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124419
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124419
SCANS=4971
86.502502	7243.330078
120.251404	7681.009766
129.975601	39233.339844
133.015503	26681.960938
150.042007	391271.40625
150.056396	25028.800781
176.057693	22509.480469
186.290894	6790.279785
198.938797	10137.410156
202.102005	673.51001
219.851807	20786.550781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124422
PEPMASS=266.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxyguanosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124422
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124422
SCANS=4972
56.5811	3700.139893
59.013699	52565.75
65.014603	9753.290039
65.998703	5026.899902
66.009697	28408.519531
71.013702	4575.22998
78.009804	11580.370117
81.045799	4653.120117
82.040901	23937.449219
90.009697	8920.740234
91.0299	6382.02002
92.025497	12563.070312
105.0205	5631.200195
106.028503	27513.580078
106.041	13190.990234
107.0364	80421.320312
108.020401	203919.5
125.0466	6247.629883
126.030899	179936.796875
133.015701	594466.8125
134.019302	3968.590088
134.035995	40928.679688
134.767807	4287.509766
149.034103	22269.220703
150.042099	1395588.0
151.026093	9775.769531
151.046295	8574.349609
159.031601	6435.410156
175.021103	5145.129883
176.057693	161574.59375
201.072006	3880.01001
201.289795	9461.400391
202.873398	8404.219727
206.070297	3737.810059
243.095703	4449.629883
248.078598	5602.709961
266.089508	848122.1875
267.09201	15322.969727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124424
PEPMASS=266.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxyguanosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124424
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124424
SCANS=4973
59.013699	52250.589844
65.014603	5583.77002
65.998596	6001.310059
66.009697	27370.369141
66.828499	3685.219971
72.032303	3455.429932
78.009697	15224.0
81.045998	3578.879883
82.040901	21415.060547
90.120796	3989.379883
91.0299	4656.370117
92.025299	13492.200195
105.020599	4365.109863
106.028503	17302.25
106.041397	13067.400391
107.0364	88994.21875
108.020401	200124.90625
125.0466	6243.669922
126.030998	202701.0
133.015594	623753.3125
133.052505	10585.75
134.018402	4109.47998
134.035995	47035.71875
146.477905	4347.27002
149.034607	16399.080078
150.042099	1419141.0
151.026306	9898.429688
151.045593	6540.759766
159.030899	7598.709961
176.057693	175642.5
201.288895	6538.799805
202.8741	5538.02002
218.0681	4291.930176
246.199997	4147.22998
254.445206	4156.080078
266.089508	858236.3125
267.091888	20364.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124426
PEPMASS=266.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxyguanosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124426
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124426
SCANS=4974
59.013599	41550.140625
60.5994	3643.340088
61.957901	4058.51001
65.014198	6399.430176
66.009598	21858.529297
78.009598	8363.889648
79.778999	4147.22998
82.040802	15853.889648
91.029999	6880.859863
92.0252	12200.549805
97.358002	4072.209961
104.079002	3996.050049
106.028503	19051.019531
106.041	12345.179688
107.036201	65905.992188
108.020302	178393.5
112.636299	4066.159912
126.030899	148653.703125
128.210602	4473.350098
133.015594	499286.59375
134.035904	31267.949219
149.034302	14776.629883
150.042099	1180195.0
151.045105	12769.480469
176.057693	146873.40625
176.075699	4792.569824
201.071503	5931.879883
201.289307	6171.52002
202.871399	8769.570312
248.111099	4194.97998
266.089813	747571.625
267.090912	13503.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124429
PEPMASS=266.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-Deoxyguanosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(=O)[nH]c(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)N
INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124429
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124429
SCANS=4975
59.013599	33073.460938
61.988201	5793.180176
65.014297	4457.870117
65.998596	3956.080078
66.009598	14647.719727
67.329697	3373.419922
74.252403	3408.290039
76.349701	4119.180176
76.877998	3444.149902
82.040802	17069.210938
83.796204	3265.449951
92.025497	6336.410156
94.431801	3214.939941
105.0214	4155.709961
106.028198	11528.780273
106.041199	4300.470215
107.036201	41504.929688
108.012802	6713.970215
108.020302	120937.703125
115.571198	3813.620117
126.0308	99785.148438
133.015503	338735.0
134.035995	21850.130859
149.033997	11825.530273
150.042099	754872.625
151.025696	6249.620117
151.046295	5948.75
162.348404	3689.76001
176.057693	93985.570312
201.287399	10324.05957
202.874603	10664.839844
246.612305	3935.030029
264.976898	3829.590088
266.089905	441156.5
267.092499	6934.370117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124431
PEPMASS=426.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124431
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124431
SCANS=4976
54.423199	19479.339844
62.964001	21510.080078
70.457603	19342.330078
78.953102	251778.296875
78.958801	7136307.0
78.9646	890027.375
78.9673	257790.5
96.969398	198023.40625
96.977203	37274.789062
110.395302	21110.050781
134.046997	2410809.0
134.059906	154665.0
134.793198	19400.449219
135.050598	37414.21875
158.925293	3682140.0
158.941498	180697.5
158.948303	118824.898438
174.979797	54632.378906
176.936295	34085.53125
192.991196	41887.5
211.002502	35567.179688
214.013794	26496.689453
272.956787	177951.796875
328.045502	318203.0
354.720215	19583.699219
408.013885	31418.849609
426.0224	306677.59375
426.312592	24890.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124433
PEPMASS=426.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124433
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124433
SCANS=4977
61.049702	18610.029297
62.964401	25882.380859
76.522903	18052.109375
77.9627	19639.679688
78.953102	209212.296875
78.958801	6055602.0
78.9646	744706.0
78.9673	224993.90625
79.410698	19982.160156
89.801804	17678.779297
96.969299	169654.796875
107.036697	25075.990234
109.893097	21991.470703
134.047104	2082135.0
134.059906	119607.398438
134.064804	66666.03125
150.981094	21295.519531
158.925293	2919949.0
158.941406	135640.0
158.948196	107404.101562
174.980301	69953.59375
192.990601	31599.050781
211.001694	34524.160156
214.014008	30797.330078
226.113602	19291.949219
272.957001	102640.796875
290.524109	19708.589844
290.968506	29281.539062
328.045807	262602.0
346.059906	22181.869141
408.016113	34013.199219
426.023102	198199.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124435
PEPMASS=426.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124435
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124435
SCANS=4978
62.9641	29562.130859
63.220798	16757.640625
78.953102	215406.0
78.958801	6200395.0
78.964699	781921.375
78.9674	245714.5
96.969398	164476.296875
96.977097	33007.808594
114.613098	16845.759766
134.047104	2163676.0
134.059906	128625.898438
134.064896	69770.953125
136.965195	25276.169922
158.9254	3357413.0
158.941605	163887.796875
158.948196	114505.0
162.854095	19207.789062
174.980698	66103.382812
176.9366	29865.849609
192.991196	52064.550781
211.002396	37043.378906
223.225601	17790.279297
272.957397	156482.0
328.045685	286235.59375
426.022491	216641.703125
430.608612	21550.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124437
PEPMASS=426.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124437
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124437
SCANS=4979
61.501801	15471.599609
62.964199	37237.398438
62.9799	14843.299805
65.766098	16087.280273
78.953102	212888.203125
78.958801	6241014.0
78.9646	761871.625
78.9673	241078.0
94.3368	15542.540039
96.969398	162893.296875
107.036598	25176.779297
134.047104	2055694.0
134.059799	126342.203125
134.064896	61618.550781
135.050797	22570.439453
158.925293	3023924.0
158.941498	151845.703125
158.948303	100723.898438
174.980301	47275.488281
176.936401	22703.589844
192.990494	22625.490234
211.001602	49716.109375
243.300507	16703.380859
272.956909	138916.703125
304.924805	15089.879883
328.045593	238608.90625
408.015106	20948.269531
426.022614	188872.296875
436.122711	16000.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124440
PEPMASS=426.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine diphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124440
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124440
SCANS=4980
57.591801	17680.589844
62.9641	36019.96875
71.807899	19247.650391
78.575401	17372.669922
78.953003	188425.0
78.958801	5772737.0
78.9646	665724.0
78.9673	223374.90625
96.969398	179742.90625
107.037102	35431.53125
108.779404	17277.369141
120.969597	15507.139648
134.047104	1984496.0
134.059906	104212.5
134.064697	70895.953125
135.051193	20029.259766
148.146698	17763.949219
158.925293	3085508.0
158.941498	134245.296875
158.947998	102925.796875
173.497101	37582.550781
174.980301	57913.789062
176.937698	31131.269531
192.990997	32287.449219
201.907501	21242.400391
211.002304	29053.019531
235.507004	16773.800781
272.957092	115165.601562
322.101105	18937.990234
328.045685	237332.90625
346.055389	20311.390625
370.904205	16129.150391
408.014404	38675.570312
426.022614	237734.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124443
PEPMASS=426.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124443
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124443
SCANS=4981
134.047104	3717295.0
134.059906	269152.6875
134.065094	121770.0
144.904999	23819.060547
153.701508	20158.470703
158.925293	862797.8125
158.941101	51689.789062
192.991699	50789.410156
202.102097	674.570007
214.015106	25554.380859
272.957001	82950.171875
290.967804	274486.09375
295.7435	27001.480469
328.045685	14428340.0
329.047913	271668.0
408.012299	1158354.0
409.015686	31026.220703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124445
PEPMASS=426.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124445
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124445
SCANS=4982
125.7164	15015.209961
134.047195	3144677.0
134.059906	226311.203125
134.065094	98553.640625
135.050293	23045.369141
140.390305	18283.679688
149.963898	15919.370117
158.094894	20439.349609
158.925201	704268.5
158.940994	46917.230469
182.567093	20485.109375
191.138306	17188.240234
192.991196	36481.859375
200.882004	18841.269531
202.102005	639.109985
203.536194	20628.0
204.660904	20504.019531
214.014999	41489.191406
244.6642	22312.009766
272.957214	62692.269531
290.968109	278260.59375
328.045685	12958120.0
329.048492	222762.796875
408.012299	1080516.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124448
PEPMASS=426.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124448
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124448
SCANS=4983
128.343201	15358.320312
134.047104	2883643.0
134.059799	201867.296875
134.065094	91069.273438
157.743698	20406.410156
158.925201	631501.0
158.940903	34656.53125
160.915604	21481.400391
173.518295	39820.121094
174.791595	21276.150391
192.991302	42022.78125
202.102005	605.5
214.015106	31912.859375
272.957886	54920.570312
290.967804	233988.0
328.045685	11752600.0
329.047485	184469.90625
336.113892	22293.689453
408.012299	926618.5
409.016602	25574.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124450
PEPMASS=426.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124450
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124450
SCANS=4984
134.047104	2962772.0
134.059799	222042.796875
134.065201	88893.210938
135.052094	15257.799805
144.363205	10802.660156
146.717804	12501.969727
158.925201	699629.3125
158.941101	47817.910156
174.981003	14003.730469
192.990005	43564.148438
202.102005	670.909973
214.014404	23180.429688
272.957214	52216.410156
290.967896	243359.09375
328.045685	11514170.0
329.048492	176935.796875
399.212402	16238.980469
408.011993	999817.3125
409.016205	18745.529297
409.137909	14645.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124452
PEPMASS=426.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124452
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124452
SCANS=4985
112.331703	12373.280273
134.047104	2903733.0
134.059799	218071.203125
134.065094	92553.40625
135.052094	17591.449219
158.925293	643592.625
158.941299	36793.320312
192.992096	39275.769531
202.102097	613.299988
214.014893	38573.378906
272.956696	60705.660156
290.967896	240043.0
309.477905	18060.070312
328.045685	11449950.0
329.048187	199915.0
364.845612	20599.300781
364.895813	18642.710938
408.012299	947114.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124455
PEPMASS=426.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Adenosine diphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124455
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124455
SCANS=4986
120.970901	2973.719971
134.047302	421508.90625
135.051605	6319.330078
158.925507	101643.601562
166.975403	2799.810059
176.937195	4839.22998
187.320801	3884.780029
192.989899	5829.629883
201.070999	5591.640137
201.290207	15478.599609
202.871704	14222.490234
214.015793	4162.850098
243.825302	3826.780029
272.957214	7565.149902
290.968201	34714.960938
312.516693	4035.590088
328.046112	1873552.0
329.048706	86745.359375
355.448395	4016.949951
366.827087	4602.890137
371.737701	4049.949951
408.012909	37870.328125
422.97171	4759.390137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124457
PEPMASS=227.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=deoxyuridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124457
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124457
SCANS=4987
51.4505	9253.349609
54.166698	9215.219727
59.829601	8853.129883
61.448601	7440.310059
66.034698	382747.40625
66.0392	56192.941406
66.041199	14185.849609
67.018799	21511.269531
67.022301	8758.820312
68.050697	13830.900391
77.355202	7786.660156
77.7864	8233.410156
92.050797	13679.969727
94.029602	726130.125
94.037102	69727.773438
94.040604	23814.740234
108.045197	73400.039062
111.008499	19176.580078
111.019798	28393.169922
112.040199	49139.308594
136.040207	198876.09375
137.035599	28531.300781
170.909195	8636.360352
173.519501	14610.879883
184.061295	1109276.0
184.090393	30210.470703
219.787903	9489.959961
227.067307	304953.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124460
PEPMASS=227.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=deoxyuridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124460
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124460
SCANS=4988
65.998802	8886.30957
66.034698	415762.5
66.0392	64230.859375
66.041199	15649.330078
67.018898	23047.359375
68.050598	16088.330078
88.2873	7683.109863
92.304001	7698.560059
94.029602	684958.8125
94.037201	66854.3125
97.635597	8294.120117
102.7388	9618.679688
104.069603	9557.700195
107.037697	16038.799805
108.045197	86654.226562
111.009201	16989.109375
111.019699	36023.039062
112.040199	39443.300781
136.040207	208274.296875
137.035294	24886.849609
173.518097	13046.919922
178.837997	8328.959961
184.061401	1007784.0
184.090302	28770.550781
227.067505	271884.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124462
PEPMASS=227.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=deoxyuridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124462
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124462
SCANS=4989
63.3349	8084.819824
66.034698	355266.59375
66.0392	55621.941406
66.041298	12725.580078
67.018898	20191.880859
68.050499	9010.30957
80.050903	7413.080078
92.050797	15878.330078
94.029602	615631.8125
94.037201	61897.671875
107.0383	10109.599609
108.045403	68896.226562
111.008499	21912.539062
111.019699	27467.019531
112.040199	33751.46875
115.447304	7703.620117
136.040298	194308.296875
137.035599	23600.449219
184.061401	1010730.0
184.082001	45415.851562
184.089996	29921.849609
227.067505	271356.0
227.095596	11019.209961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124464
PEPMASS=227.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=deoxyuridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124464
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124464
SCANS=4990
55.225399	7775.649902
56.7901	9420.080078
60.557598	8016.72998
66.034698	251251.5
66.039101	44706.070312
67.018898	23080.519531
68.0504	9884.089844
80.9711	8708.240234
92.050499	8121.299805
94.029602	480279.3125
94.037102	46817.269531
107.037804	19381.119141
108.045303	47245.140625
111.009003	17737.910156
111.020103	18543.789062
112.040199	24056.019531
119.718498	8135.580078
119.932503	8850.830078
136.040298	128874.796875
137.035797	23048.519531
181.748901	7981.709961
184.061401	755173.125
184.090393	24569.630859
202.139801	9228.150391
227.067505	213427.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124466
PEPMASS=227.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=deoxyuridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124466
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124466
SCANS=4991
52.091499	7841.77002
58.665401	7739.27002
66.0345	154562.40625
77.6371	7526.899902
79.110397	10084.530273
85.967903	7294.600098
94.023201	16884.980469
94.029404	276840.3125
106.368599	8594.879883
108.045097	30856.990234
111.020302	10531.549805
112.040497	12172.169922
130.983093	14003.259766
136.0401	83168.671875
137.035507	11024.610352
142.991898	8288.429688
173.575806	8249.719727
184.061401	444331.90625
227.067307	120023.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124469
PEPMASS=227.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=deoxyuridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124469
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124469
SCANS=4992
60.368099	8947.570312
88.966499	8200.269531
94.029701	220629.40625
94.036797	23074.339844
110.024597	34714.890625
110.0616	10857.769531
111.008499	17912.279297
111.019798	407937.90625
111.029404	41185.359375
112.040398	21954.359375
136.040207	2157049.0
136.053299	151257.203125
136.058701	71704.679688
137.035599	100481.898438
154.050797	57101.628906
158.978607	14310.19043
166.050797	34781.058594
173.518494	18123.669922
184.061401	2846326.0
184.081802	148746.09375
184.090103	84140.773438
188.768906	9182.530273
202.102295	507.950012
235.525497	8881.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124471
PEPMASS=227.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=deoxyuridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124471
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124471
SCANS=4993
61.073002	8895.230469
68.431297	7230.330078
73.121101	8447.459961
90.538002	7643.700195
92.050598	12146.889648
94.029701	252836.703125
94.037201	24940.699219
110.024597	43457.660156
110.0616	15385.69043
111.0103	28903.669922
111.019798	492512.6875
111.029404	43121.148438
112.040199	30672.480469
136.040298	2636548.0
136.053299	173214.796875
136.058701	85354.382812
137.0354	142828.796875
153.062897	8830.269531
154.050797	72801.203125
158.9785	28137.189453
162.748001	9811.299805
166.050797	31343.890625
177.168503	7625.120117
184.061401	3460265.0
184.081894	154497.5
184.0905	105141.296875
202.1017	416.100006
214.6064	8577.790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124473
PEPMASS=227.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=deoxyuridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124473
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124473
SCANS=4994
66.035103	8970.679688
70.818298	7436.589844
79.218498	7744.379883
92.050598	12573.280273
94.029701	278554.6875
94.037201	27609.189453
108.046097	11661.570312
109.029999	8680.290039
110.024696	52611.050781
110.061401	8660.919922
111.009399	36685.621094
111.019897	532750.375
111.029404	44904.128906
112.040398	31835.779297
136.040298	2922371.0
136.053207	182419.5
136.058594	101456.796875
137.035507	145756.0
154.050797	88329.296875
158.978607	18299.970703
166.050797	35953.199219
182.089294	8672.05957
184.061401	4028706.0
184.081894	175922.59375
184.090393	118669.398438
202.101593	313.859985
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124475
PEPMASS=227.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=deoxyuridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124475
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124475
SCANS=4995
58.761299	7281.589844
79.0522	9112.099609
94.029701	161532.203125
94.037003	14015.169922
98.2089	7578.120117
110.024696	22982.929688
110.061401	13174.040039
111.008598	16047.299805
111.019798	306960.59375
111.029198	26882.929688
112.040901	15820.410156
118.710899	7854.439941
136.040207	1580938.0
136.053299	109488.398438
136.058701	52941.75
137.0354	64817.21875
154.050995	47043.738281
158.978104	21621.080078
166.051804	15288.179688
184.061401	2161502.0
184.081894	105113.398438
184.089996	64642.148438
202.102005	525.440002
223.845505	8969.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124478
PEPMASS=227.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=deoxyuridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124478
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124478
SCANS=4996
79.777901	8483.629883
94.029503	25528.349609
111.019798	39511.339844
112.986	13000.280273
136.040298	225147.796875
146.321594	8135.850098
158.978607	22722.140625
163.000397	10107.05957
184.061401	306519.90625
184.081696	17959.080078
202.102203	521.460022
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124482
PEPMASS=227.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=deoxyuridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124482
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124482
SCANS=4997
50.802101	8684.709961
59.013599	21235.050781
61.9884	15214.5
65.9981	14485.290039
66.034698	778442.0
67.018799	52160.660156
68.014	10006.009766
68.050301	27252.189453
68.812103	9745.099609
80.050301	10812.740234
81.022102	13724.330078
90.034302	9431.780273
92.050301	25856.960938
92.995499	116559.898438
94.029503	1797421.0
94.040497	45251.050781
97.029297	15550.80957
107.037498	27685.689453
108.045303	149230.703125
110.061302	9556.799805
111.008499	33916.539062
111.019798	45322.53125
112.040298	60908.839844
136.040298	376370.90625
137.0354	79297.492188
142.992294	92190.507812
154.051102	22737.210938
162.998795	58169.308594
184.061295	2276374.0
185.064301	16246.650391
201.071899	14640.830078
201.289597	20417.609375
202.872696	22391.109375
227.0672	446958.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124484
PEPMASS=227.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=deoxyuridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124484
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124484
SCANS=4998
59.013699	13957.070312
60.1828	9677.799805
61.988201	18305.089844
65.998299	23919.699219
66.034798	786828.375
67.018799	53148.980469
68.050301	16378.80957
75.1847	8114.009766
80.0504	10593.450195
81.021797	13087.19043
92.050697	23883.949219
92.995598	127405.296875
94.029602	1889195.0
97.029404	15053.05957
107.037598	29768.220703
108.045403	176690.703125
110.0616	9397.209961
111.008797	39876.691406
111.019897	51209.949219
112.040398	68140.46875
132.029907	9949.650391
136.040298	378602.1875
137.035706	76597.65625
141.019302	8776.629883
142.992493	92695.460938
154.050903	12236.549805
162.998901	58888.078125
184.061401	2374245.0
185.063797	17358.119141
201.289597	16474.980469
202.872604	18807.179688
207.285706	9348.610352
227.0672	471024.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124487
PEPMASS=227.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=deoxyuridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124487
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124487
SCANS=4999
53.1175	8391.040039
57.349899	8756.19043
59.013699	23159.259766
61.9883	22980.980469
65.998703	11070.849609
66.034798	712613.125
67.018799	44950.199219
68.014198	9837.730469
68.050499	19461.830078
80.050003	11828.830078
81.021698	13342.320312
92.050598	17829.050781
92.492699	9397.660156
92.995598	122280.398438
93.7798	9022.070312
94.029602	1769103.0
96.0457	8542.129883
97.029099	11499.230469
107.037598	21110.650391
108.045403	164238.09375
110.061096	11047.780273
111.008698	36557.089844
111.019997	45372.429688
112.040298	61421.019531
136.040298	380076.1875
136.730896	8567.509766
137.035507	64359.808594
142.980606	16229.910156
142.992401	94141.929688
154.050507	11802.639648
162.998795	72171.742188
184.061401	2382435.0
185.063995	10373.769531
201.291504	20267.019531
202.8703	19030.789062
227.0672	473762.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124489
PEPMASS=227.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=deoxyuridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124489
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124489
SCANS=5000
59.013599	23026.320312
61.9883	12481.269531
65.998497	10006.599609
66.034798	573261.125
67.018898	34280.179688
68.050301	20157.449219
79.441902	9492.070312
80.050499	11287.69043
81.021698	7695.5
83.014	9920.280273
87.414497	7938.160156
92.0504	18046.949219
92.995598	142288.796875
94.029602	1364134.0
96.347603	7914.689941
97.028999	14262.799805
107.037804	23483.859375
108.045502	106402.796875
111.009003	22424.539062
111.019897	36575.25
112.040298	63937.949219
136.040405	271321.5
137.035294	51668.769531
142.992401	91375.796875
154.050995	10075.669922
162.998703	64846.28125
184.061401	1844944.0
201.288406	25896.400391
202.872803	26588.480469
227.067307	365359.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124491
PEPMASS=227.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=deoxyuridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124491
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124491
SCANS=5001
54.306702	8892.379883
59.013599	28359.289062
61.988098	31757.220703
65.998497	9426.230469
66.034798	472046.1875
67.0187	37836.570312
68.0504	13533.730469
68.995399	9016.370117
78.7201	7288.0
80.050003	13939.599609
92.050499	18246.289062
92.995499	119575.398438
94.029602	1062521.0
107.037399	9534.540039
108.045403	91694.140625
111.009102	23454.429688
111.019997	38265.160156
112.040298	40700.960938
122.237198	8175.759766
124.039902	12138.349609
124.995003	10456.099609
132.298203	8736.620117
135.8255	7441.0
136.040405	201906.40625
137.035507	43789.230469
142.992401	99877.140625
162.998795	70541.929688
184.061401	1435977.0
201.070206	14922.429688
201.287003	26673.039062
202.874496	22386.830078
227.067307	289264.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124493
PEPMASS=227.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=deoxyuridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124493
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124493
SCANS=5002
75.486099	8481.969727
82.386902	7515.060059
89.630203	7973.52002
92.049896	11560.480469
94.029602	355255.5
97.029099	11627.269531
105.286797	10287.030273
110.024696	49341.960938
110.060898	22950.269531
111.019897	1522150.0
112.040199	36945.441406
113.035301	15544.919922
132.030197	20356.900391
136.040298	7029138.0
137.035507	545564.875
142.992599	12766.530273
154.050903	263525.09375
162.998703	74065.296875
166.050995	105689.296875
183.005096	18042.269531
183.376297	16930.419922
184.061401	12352710.0
184.749802	18774.349609
185.063995	37814.871094
201.071503	12964.110352
201.291397	18051.130859
202.871704	17362.919922
215.723404	9512.799805
228.070206	247338.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124496
PEPMASS=227.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=deoxyuridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124496
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124496
SCANS=5003
57.512001	8145.240234
92.050697	8384.480469
94.029701	409742.59375
110.024803	41292.359375
110.060898	24222.939453
111.019997	1483041.0
112.040298	35550.519531
113.0354	16754.810547
132.030197	22831.929688
136.040298	7347585.0
137.035507	580835.375
142.993698	11757.370117
154.050903	308971.1875
162.998993	67400.953125
166.050797	94344.296875
183.004196	14977.410156
184.061401	12962290.0
184.748901	11881.459961
185.064102	25540.759766
201.070999	18224.570312
202.872101	15447.370117
227.971695	11994.269531
228.070206	323907.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124498
PEPMASS=227.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=deoxyuridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124498
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124498
SCANS=5004
62.627602	9003.110352
63.2798	7668.819824
75.063797	8493.679688
93.8955	8623.049805
94.029701	326266.5
110.024902	39331.960938
110.060799	24330.080078
111.019897	1410776.0
112.040398	32694.710938
113.0354	18678.189453
122.062798	9365.30957
132.029999	17598.720703
135.604401	15130.830078
136.040298	6852450.0
136.478897	25323.369141
137.035507	524894.6875
142.992905	16581.640625
154.050995	273784.8125
162.9991	53717.660156
166.050995	101451.796875
183.374496	40385.871094
184.061401	12293550.0
184.751694	36434.679688
185.064301	25231.939453
201.288803	46771.429688
202.873703	41732.410156
205.173004	11101.129883
228.070206	288488.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124500
PEPMASS=227.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=deoxyuridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124500
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124500
SCANS=5005
59.318298	7934.629883
94.029701	371828.1875
100.6185	9747.19043
106.968903	8277.169922
108.045601	11982.700195
110.024803	40513.269531
110.061203	16128.370117
111.019897	1466111.0
112.040398	31177.800781
112.2444	8571.459961
113.035301	11274.94043
122.060303	9425.980469
132.029907	12818.839844
136.040298	6877264.0
137.035507	548656.625
142.992996	15696.320312
154.050903	300927.1875
162.998901	61459.351562
166.050903	94403.257812
183.3759	12604.419922
184.061401	12245370.0
185.064606	38702.660156
201.071594	16609.080078
201.2901	11688.540039
202.874405	13660.549805
228.070404	255612.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124502
PEPMASS=227.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=deoxyuridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124502
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124502
SCANS=5006
92.050697	11310.44043
94.029999	319279.90625
110.025101	39743.710938
110.0616	18816.470703
111.020302	1363948.0
112.040497	34028.359375
113.035599	13269.959961
132.030197	15610.160156
135.603897	13000.730469
136.040604	6498308.0
136.479095	10736.490234
137.035797	481491.3125
142.992905	15231.870117
154.0513	252799.59375
162.999207	58427.210938
166.051102	82685.453125
183.374496	19340.509766
184.061493	11540340.0
184.753296	21007.960938
185.064499	41160.441406
201.071106	17787.640625
201.286896	29724.990234
202.875397	34150.179688
228.070297	163362.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124505
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methyllactate - 40.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)[O-])O
INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1
INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124505
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124505
SCANS=5007
53.645802	28170.220703
57.030998	499521.8125
57.034302	13225530.0
57.037899	2704123.0
57.039799	516150.59375
57.640202	27868.0
59.014099	34047.738281
63.629902	32372.650391
64.945602	34547.078125
70.486801	29888.820312
85.029198	268141.6875
86.852997	32777.628906
87.008904	46291.398438
103.039803	14915800.0
103.0485	1381234.0
103.052299	527674.0
173.498093	68737.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124507
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methyllactate - 40.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)[O-])O
INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1
INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124507
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124507
SCANS=5008
57.030899	485202.09375
57.034302	12269490.0
57.037899	2349318.0
57.0397	491274.09375
85.029198	238434.90625
87.008904	63201.628906
103.039803	13257360.0
103.048401	1174405.0
103.0522	462238.3125
169.477005	33673.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124509
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methyllactate - 40.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)[O-])O
INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1
INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124509
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124509
SCANS=5009
57.030899	576129.8125
57.034302	14908250.0
57.037899	2869091.0
57.0397	575570.3125
57.624599	27413.109375
73.892197	31361.880859
85.029297	324395.90625
87.009003	50203.691406
88.262299	36077.621094
88.9151	32620.609375
103.039803	17287180.0
103.048401	1536102.0
103.0522	606781.875
114.089401	36093.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124511
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methyllactate - 40.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)[O-])O
INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1
INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124511
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124511
SCANS=5010
52.437099	26525.529297
57.030998	556729.5
57.034302	13911710.0
57.037899	2812889.0
57.039799	546034.625
57.062801	42603.171875
85.029297	289834.6875
87.009102	70119.773438
97.4114	32342.539062
103.039803	15869370.0
103.0485	1449395.0
103.052299	555418.3125
173.497803	76799.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124514
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methyllactate - 40.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)[O-])O
INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1
INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124514
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124514
SCANS=5011
56.6096	28151.339844
57.030899	446984.1875
57.034302	12006120.0
57.037899	2340530.0
57.0397	491675.40625
63.997501	29480.759766
85.029198	243930.09375
87.009201	42156.910156
87.6222	35002.679688
103.039803	13301860.0
103.048401	1192768.0
103.0522	468946.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124516
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methyllactate - 30.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)[O-])O
INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1
INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124516
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124516
SCANS=5012
57.030998	37235.828125
57.034302	905454.6875
57.037899	192789.09375
57.039799	35158.320312
57.2672	3200.620117
85.029297	21355.570312
88.856697	3179.850098
92.4758	3471.570068
93.226501	3640.159912
148.597198	4252.819824
177.775604	3485.909912
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124518
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methyllactate - 30.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)[O-])O
INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1
INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124518
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124518
SCANS=5013
50.7071	5111.490234
51.124199	5667.609863
57.030998	53845.121094
57.034302	1425692.0
57.037899	287845.8125
57.0397	57522.289062
59.374298	4998.029785
66.7453	6585.049805
73.875298	5122.279785
83.746201	5724.220215
85.029297	36143.980469
177.099701	5307.069824
202.101395	225.690002
203.315994	6032.970215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124520
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methyllactate - 30.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)[O-])O
INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1
INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124520
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124520
SCANS=5014
57.030998	45129.570312
57.034302	1373298.0
57.037899	280943.40625
57.0397	56707.410156
79.269402	10340.419922
85.0298	26101.449219
93.465797	10334.530273
125.577103	14509.429688
131.891205	10615.099609
150.555206	10132.280273
151.854095	10836.950195
195.780502	9917.129883
202.101898	277.179993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124523
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methyllactate - 30.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)[O-])O
INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1
INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124523
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124523
SCANS=5015
51.601799	8061.939941
57.034302	456139.8125
57.037899	92774.421875
57.039799	16576.580078
59.477699	8070.97998
65.9907	7413.790039
67.314201	9416.94043
82.887802	7798.22998
85.0299	13830.849609
85.404297	7706.859863
90.2071	8707.089844
184.865494	7949.810059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124525
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methyllactate - 30.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)[O-])O
INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1
INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124525
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124525
SCANS=5016
50.508499	3043.429932
50.750599	3226.409912
57.034302	238015.0
57.037899	51059.460938
85.029503	8636.620117
86.968201	3829.310059
101.633904	3206.98999
109.301697	3431.679932
142.005402	3350.280029
158.0979	3535.27002
164.105896	3270.969971
193.427704	4087.959961
202.101501	304.880005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124527
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methyllactate - 30.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)[O-])O
INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1
INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124527
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124527
SCANS=5017
55.976601	89147.75
57.034302	15979960.0
65.6604	100873.703125
85.029198	430133.40625
104.601799	107925.0
138.416397	115612.0
201.290298	214124.59375
202.341202	104192.0
202.870697	259575.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124530
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methyllactate - 40.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)[O-])O
INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1
INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124530
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124530
SCANS=5018
56.926899	122400.203125
57.034199	60883920.0
57.037601	1919803.0
59.013302	150172.296875
59.136902	104305.703125
67.740799	111335.601562
85.029099	1136323.0
87.0084	140401.40625
103.039703	45906448.0
131.644608	113194.898438
134.270996	104628.398438
143.727707	117181.601562
201.071701	232445.09375
201.292404	224692.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124532
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methyllactate - 40.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)[O-])O
INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1
INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124532
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124532
SCANS=5019
57.034199	57954800.0
57.037601	1936507.0
85.029099	984439.125
87.008499	227985.90625
103.039703	45418600.0
133.030502	125223.601562
171.709702	151699.0
201.070297	199545.90625
201.292603	156606.59375
202.869904	202715.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124534
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methyllactate - 40.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)[O-])O
INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1
INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124534
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124534
SCANS=5020
50.706501	116676.601562
57.034199	55501320.0
57.037601	1762327.0
58.128502	141547.09375
69.681702	122144.0
85.029099	1006695.0
87.008797	147614.5
89.534401	115571.0
91.844498	150127.703125
103.039703	41367368.0
107.5802	123120.796875
201.069702	187164.40625
201.288498	199375.0
202.871201	220545.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124536
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methyllactate - 40.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)[O-])O
INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1
INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124536
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124536
SCANS=5021
53.316601	118018.601562
57.034199	57529260.0
57.037601	1851263.0
57.039299	1684731.0
59.013302	134803.703125
66.182297	118073.296875
71.894203	108605.5
72.089104	110486.703125
85.029099	1042289.0
87.0084	154854.59375
88.558296	131473.5
92.234001	128258.0
103.039703	42461800.0
126.7332	134853.90625
131.829803	112332.898438
137.386902	133651.90625
201.071198	266247.09375
201.289001	296367.8125
202.872696	208916.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124539
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methyllactate - 40.0 eV [M]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)[O-])O
INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1
INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124539
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124539
SCANS=5022
50.188801	107517.0
56.915699	130265.0
57.034199	54185752.0
57.039398	1662040.0
59.013401	152571.5
85.029099	933448.375
87.419899	116175.796875
103.039703	43166712.0
117.984802	104483.203125
178.309494	126131.398438
200.314499	123731.796875
201.070801	197206.59375
201.289795	257053.296875
202.873001	362683.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124541
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levulinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CCC(=O)O
INCHI=InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
INCHIAUX=JOOXCMJARBKPKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124541
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124541
SCANS=5023
52.667198	3880.02002
55.018101	3332.409912
68.995499	20603.359375
71.050003	53574.980469
71.054802	9429.780273
97.029701	9947.839844
97.931099	47821.378906
97.938797	3909.219971
114.933899	35781.519531
115.039902	34070.070312
173.496506	4782.040039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124544
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levulinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CCC(=O)O
INCHI=InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
INCHIAUX=JOOXCMJARBKPKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124544
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124544
SCANS=5024
52.781601	3407.75
61.340698	3473.199951
68.995499	19431.169922
71.050003	48726.910156
71.054802	8126.930176
75.928001	3755.649902
97.029503	7358.990234
97.931099	45192.910156
114.933998	38434.078125
115.040001	34107.839844
127.937103	4268.450195
173.519501	6964.890137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124546
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levulinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CCC(=O)O
INCHI=InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
INCHIAUX=JOOXCMJARBKPKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124546
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124546
SCANS=5025
53.946098	3365.889893
68.995499	22596.169922
71.050003	60115.589844
71.054802	8938.019531
91.012497	3244.449951
97.029099	11362.530273
97.0355	3829.969971
97.931099	59252.019531
111.067101	3462.540039
111.0755	3710.320068
114.933998	33149.691406
115.039902	31090.779297
138.198898	4112.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124548
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levulinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CCC(=O)O
INCHI=InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
INCHIAUX=JOOXCMJARBKPKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124548
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124548
SCANS=5026
54.685001	3895.780029
66.211098	3561.97998
68.995598	17970.300781
71.050003	49238.371094
71.054703	7788.290039
84.973999	2972.810059
89.7435	3247.199951
90.277802	3108.51001
97.029701	7774.5
97.931099	50575.269531
97.938698	3979.719971
114.933899	43491.800781
115.039902	26285.949219
143.127304	3254.469971
171.901398	3535.280029
173.497894	8753.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124550
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levulinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CCC(=O)O
INCHI=InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
INCHIAUX=JOOXCMJARBKPKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124550
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124550
SCANS=5027
68.995499	17970.970703
70.8983	4170.350098
71.050003	46794.050781
71.054802	7203.379883
91.917	3472.22998
97.029602	8733.400391
97.931099	53397.53125
102.086998	3612.600098
109.781403	3544.350098
114.933899	30011.539062
115.039902	30395.439453
122.586403	3781.570068
173.499496	7719.620117
183.488297	3856.040039
205.515198	3360.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124552
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levulinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CCC(=O)O
INCHI=InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
INCHIAUX=JOOXCMJARBKPKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124552
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124552
SCANS=5028
55.0186	527097.3125
55.278301	174870.59375
55.9221	149192.09375
58.6045	154970.203125
69.034203	2794852.0
69.260101	171021.796875
69.436302	170654.796875
71.049797	53453440.0
97.028999	8640812.0
97.930702	458986.8125
110.988899	200343.5
114.934799	248249.09375
115.039803	25527800.0
194.962494	171043.0
201.288498	631210.625
202.874298	487560.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124555
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levulinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CCC(=O)O
INCHI=InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
INCHIAUX=JOOXCMJARBKPKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124555
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124555
SCANS=5029
55.0186	592849.3125
55.245499	162068.59375
60.797699	178385.09375
69.034203	2457306.0
71.049896	51808160.0
71.509201	205163.203125
92.704201	201670.796875
97.029099	8370140.0
97.930801	324914.90625
113.465302	232375.90625
114.934097	317265.09375
115.039803	25685730.0
201.071793	295909.3125
201.290894	299830.90625
202.870605	208736.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124557
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levulinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CCC(=O)O
INCHI=InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
INCHIAUX=JOOXCMJARBKPKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124557
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124557
SCANS=5030
50.564999	164388.0
55.018501	865854.625
60.364101	218923.5
65.055298	168394.5
69.034203	2495822.0
71.049797	56352688.0
71.056801	1482759.0
80.076698	188154.703125
86.659103	165437.90625
97.028999	9090351.0
97.930603	277234.3125
115.039803	26994540.0
133.828094	211832.90625
147.225403	186266.59375
164.391602	153984.5
173.357407	166597.296875
201.070908	330117.5
201.2892	562427.3125
202.872803	651714.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124559
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levulinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CCC(=O)O
INCHI=InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
INCHIAUX=JOOXCMJARBKPKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124559
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124559
SCANS=5031
51.931	151525.59375
54.3829	141034.59375
55.0186	893840.875
58.487099	161222.203125
69.034203	2465863.0
71.049896	56422180.0
97.028999	9275868.0
97.930801	257266.0
114.933403	220322.203125
115.039803	25865750.0
173.483597	354199.09375
173.846207	205386.796875
186.113007	147996.703125
201.071899	184866.796875
201.292404	254914.40625
202.869797	225833.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124561
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levulinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CCC(=O)O
INCHI=InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
INCHIAUX=JOOXCMJARBKPKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124561
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124561
SCANS=5032
55.018501	690387.625
69.034203	2449457.0
71.049896	49419040.0
76.880798	144233.09375
80.658302	154863.703125
95.720398	154698.09375
97.028999	8771141.0
97.930702	189917.203125
115.039803	23804900.0
141.903793	135262.0
172.376205	147155.0
201.289093	300679.6875
202.872498	253527.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124564
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levulinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CCC(=O)O
INCHI=InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
INCHIAUX=JOOXCMJARBKPKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124564
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124564
SCANS=5033
57.122799	99497.296875
70.047096	102139.101562
71.049896	27607750.0
97.029099	43973328.0
109.2864	99652.703125
201.071899	177314.0
201.290497	192730.296875
202.871597	167051.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124566
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levulinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CCC(=O)O
INCHI=InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
INCHIAUX=JOOXCMJARBKPKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124566
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124566
SCANS=5034
62.486698	130178.0
64.007797	124912.296875
70.886002	165180.296875
71.050102	27633390.0
73.593201	118823.296875
83.8283	144016.90625
97.029198	44750768.0
201.070999	311858.40625
201.292999	248900.703125
202.869293	356474.59375
204.333405	128912.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124568
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levulinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CCC(=O)O
INCHI=InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
INCHIAUX=JOOXCMJARBKPKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124568
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124568
SCANS=5035
58.224602	134466.59375
71.049896	27099050.0
72.542	138551.59375
88.760201	123098.101562
97.028999	41584720.0
99.468597	121249.898438
118.147102	133115.59375
140.6819	135507.203125
173.502808	267366.5
185.568802	130110.703125
201.070908	343578.59375
201.291107	395299.6875
202.870895	448444.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124570
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levulinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CCC(=O)O
INCHI=InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
INCHIAUX=JOOXCMJARBKPKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124570
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124570
SCANS=5036
69.034203	145580.59375
71.049797	22489180.0
97.028999	34175728.0
173.484802	168634.90625
201.071503	205690.0
201.289001	586130.375
202.872696	510948.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124572
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Levulinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)CCC(=O)O
INCHI=InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
INCHIAUX=JOOXCMJARBKPKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124572
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124572
SCANS=5037
52.721699	105691.296875
54.428501	99124.3125
65.310799	90881.84375
68.915604	99562.796875
71.049797	16296530.0
71.056999	475840.6875
97.028999	26190130.0
107.430298	111780.296875
173.504196	106264.296875
180.209106	123237.703125
201.070297	174754.703125
202.871994	134689.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124575
PEPMASS=119.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Deoxytetronic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)C(C(=O)O)O
INCHI=InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
INCHIAUX=UFYGCFHQAXXBCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124575
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124575
SCANS=5038
55.015499	37965.578125
55.0187	1086935.0
55.022099	229310.59375
55.0238	52080.058594
57.034302	35286.789062
65.074402	6009.359863
67.961098	5562.120117
71.013603	431841.6875
71.0186	67599.65625
72.992897	71693.351562
73.029198	266902.3125
73.034401	37617.800781
73.8993	6750.169922
74.000801	5898.830078
79.924301	6315.180176
83.014099	12563.05957
87.008499	66040.476562
88.339104	6187.439941
99.008499	245240.90625
99.016701	25558.970703
101.0242	583680.6875
101.032501	56707.089844
101.036201	18503.640625
117.019203	112840.203125
117.028999	9827.44043
119.034798	6870245.0
119.045502	522754.09375
119.049896	235056.90625
146.025497	7361.609863
161.090393	6594.069824
171.526993	7718.399902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124577
PEPMASS=119.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Deoxytetronic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)C(C(=O)O)O
INCHI=InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
INCHIAUX=UFYGCFHQAXXBCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124577
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124577
SCANS=5039
55.0187	1815672.0
55.022099	381004.09375
57.0345	51652.628906
71.013603	559810.1875
72.993301	61732.460938
73.029297	395597.90625
73.0345	85950.21875
84.574997	45998.230469
87.008904	90424.460938
99.008598	289207.0
101.0242	1011201.0
101.0326	98367.320312
103.593399	47373.25
117.019302	174439.0
119.034798	11267470.0
119.045502	838007.8125
119.050003	390887.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124579
PEPMASS=119.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Deoxytetronic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)C(C(=O)O)O
INCHI=InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
INCHIAUX=UFYGCFHQAXXBCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124579
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124579
SCANS=5040
55.0187	1357730.0
55.022099	250754.0
71.013603	412249.59375
72.993103	96852.28125
73.029198	215578.703125
87.009003	78169.289062
97.564903	60451.261719
99.008598	252903.09375
101.024101	843081.375
117.019501	95119.476562
118.387901	50691.109375
119.034798	7538175.0
119.045502	572019.3125
119.050003	255379.40625
203.115601	68723.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124581
PEPMASS=119.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Deoxytetronic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)C(C(=O)O)O
INCHI=InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
INCHIAUX=UFYGCFHQAXXBCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124581
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124581
SCANS=5041
50.703602	29710.970703
55.0187	796653.125
55.022099	169660.296875
59.0672	31125.210938
61.2211	32247.980469
71.013603	294964.1875
72.993202	53826.058594
73.029198	172839.0
87.008904	37551.160156
99.008598	146243.09375
101.0242	522253.90625
102.977097	33270.199219
117.019699	73376.40625
119.034798	4957398.0
119.045502	378412.8125
119.050003	167076.90625
150.576706	35046.46875
160.018997	37527.949219
187.180603	34361.199219
202.101303	343.540009
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124583
PEPMASS=119.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Deoxytetronic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)C(C(=O)O)O
INCHI=InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
INCHIAUX=UFYGCFHQAXXBCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124583
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124583
SCANS=5042
55.0187	583544.375
55.022099	117264.5
57.034401	16797.029297
61.77	15803.589844
68.987	19617.640625
71.013603	186592.09375
72.993103	28493.150391
73.029297	129555.398438
99.008499	111282.5
101.0242	331299.59375
105.133202	19515.949219
117.019798	43047.988281
119.034798	3575858.0
119.045502	277951.8125
119.049896	108583.703125
173.497498	42381.949219
188.769104	21031.789062
201.353195	19582.169922
202.102005	276.869995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124585
PEPMASS=119.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Deoxytetronic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)C(C(=O)O)O
INCHI=InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
INCHIAUX=UFYGCFHQAXXBCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124585
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124585
SCANS=5043
55.018799	11219.969727
70.830704	3968.469971
71.013603	11561.400391
73.029602	6928.779785
73.3311	3695.560059
74.635803	3876.320068
80.197197	3161.530029
97.339996	3769.570068
99.008598	16661.359375
99.015701	5462.259766
101.024101	279266.8125
101.032501	27779.369141
101.036301	11798.370117
119.034698	17961.699219
123.316704	3821.709961
161.114395	3202.01001
167.530502	3112.780029
176.384094	3216.639893
202.100998	264.399994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124587
PEPMASS=119.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Deoxytetronic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)C(C(=O)O)O
INCHI=InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
INCHIAUX=UFYGCFHQAXXBCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124587
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124587
SCANS=5044
55.018799	10581.700195
58.950802	4733.509766
71.013901	11192.669922
73.029602	8709.410156
99.008904	12946.620117
101.024101	226082.59375
101.032501	23859.779297
119.0345	16966.130859
173.497406	8091.200195
202.101501	231.580002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124590
PEPMASS=119.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Deoxytetronic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)C(C(=O)O)O
INCHI=InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
INCHIAUX=UFYGCFHQAXXBCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124590
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124590
SCANS=5045
55.019001	9252.269531
56.019299	3860.280029
68.958298	3649.340088
71.013901	9483.769531
73.029701	6765.290039
99.008698	12927.69043
101.0242	225730.796875
101.032501	21660.849609
106.418503	3814.429932
119.035103	19115.439453
159.254105	4243.299805
173.516495	9485.110352
202.101593	359.720001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124592
PEPMASS=119.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Deoxytetronic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)C(C(=O)O)O
INCHI=InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
INCHIAUX=UFYGCFHQAXXBCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124592
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124592
SCANS=5046
50.2188	3308.899902
52.833599	3431.030029
55.018799	3863.159912
56.565102	3781.909912
57.371498	3389.949951
69.897903	3736.780029
71.013901	7960.390137
73.697197	4091.419922
81.0327	3928.73999
89.405296	4067.610107
99.009003	8712.230469
101.024101	142540.40625
101.032501	14729.129883
111.764999	4137.740234
119.034698	6945.339844
187.552994	3949.379883
202.101898	281.329987
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124594
PEPMASS=119.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Deoxytetronic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)C(C(=O)O)O
INCHI=InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
INCHIAUX=UFYGCFHQAXXBCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124594
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124594
SCANS=5047
50.660801	40670.351562
51.106098	39436.269531
55.0187	2077631.0
58.889099	124141.601562
59.013599	68780224.0
59.138599	115718.796875
64.273804	37949.070312
69.330803	41948.011719
71.013702	552897.125
72.992798	126148.203125
73.029297	674843.375
87.008598	65173.871094
99.008499	332129.8125
101.0242	1584581.0
112.993797	40234.359375
117.019302	170559.40625
117.534103	39068.589844
118.301498	40762.121094
119.034798	6340595.0
120.412804	39104.039062
178.814301	38368.550781
201.289505	83941.671875
202.871902	73308.796875
204.280701	41752.71875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124597
PEPMASS=119.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Deoxytetronic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)C(C(=O)O)O
INCHI=InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
INCHIAUX=UFYGCFHQAXXBCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124597
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124597
SCANS=5048
59.0135	955616.875
71.013496	63479.890625
73.029198	123029.0
92.906303	29153.640625
99.008301	118610.5
101.024002	6664551.0
114.995598	28856.199219
119.034599	173562.296875
120.9907	23513.679688
156.789597	27799.480469
201.290802	50702.878906
202.871902	54305.761719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124599
PEPMASS=119.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Deoxytetronic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)C(C(=O)O)O
INCHI=InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
INCHIAUX=UFYGCFHQAXXBCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124599
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124599
SCANS=5049
59.0135	995698.3125
68.7901	32712.210938
71.013496	80627.367188
73.029297	106402.296875
73.139198	32663.009766
95.787804	31229.849609
99.008102	129111.703125
101.024002	5008601.0
119.034698	167923.5
201.071198	69364.351562
201.288696	129023.5
202.873306	139145.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124601
PEPMASS=119.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Deoxytetronic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)C(C(=O)O)O
INCHI=InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
INCHIAUX=UFYGCFHQAXXBCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124601
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124601
SCANS=5050
55.0187	45683.179688
59.0135	978730.125
71.013496	49096.710938
73.029602	57273.679688
99.0084	82968.453125
101.024002	4382768.0
116.537498	34224.511719
119.034698	103502.203125
124.780998	27929.820312
147.722504	33654.628906
201.071106	52411.789062
201.291199	103614.203125
202.871094	113543.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124603
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=83002 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
INCHIAUX=SXZYCXMUPBBULW-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124603
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124603
SCANS=5051
51.023899	55078.199219
51.026299	37491.238281
53.850399	25148.939453
55.0187	194427.09375
55.0219	43171.609375
57.034302	1060058.0
57.037899	227890.5
58.005901	23610.919922
59.009998	273880.3125
59.013599	6581419.0
59.017399	1374165.0
59.019299	238616.90625
68.997902	60172.160156
69.001701	24276.609375
69.034302	103728.101562
71.008904	96632.726562
71.013603	2307581.0
71.0186	380704.3125
71.021103	88079.242188
72.992798	202016.796875
72.997803	34627.25
73.028999	60423.890625
74.789597	20259.330078
75.008499	789129.5
75.013901	114889.796875
79.531601	20301.029297
83.013603	267705.90625
83.0196	28753.839844
84.021896	20228.050781
85.029198	687417.375
85.035698	91244.851562
87.008499	306647.90625
87.045403	43565.480469
87.051201	23834.300781
89.024101	999252.125
89.030998	118448.703125
95.014	31948.919922
97.029297	58175.929688
99.008499	1009976.0
99.016701	101115.203125
99.8573	20316.759766
101.023903	112060.296875
111.008598	639019.125
111.017998	52342.738281
113.0243	152322.5
117.019302	111201.398438
129.019196	1524647.0
129.031097	118776.703125
131.035294	55311.320312
141.019196	538096.3125
149.045197	26771.039062
157.732697	23127.429688
159.0298	165808.09375
177.040405	2166408.0
177.059204	119247.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124605
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=83002 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
INCHIAUX=SXZYCXMUPBBULW-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124605
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124605
SCANS=5052
55.018799	172477.796875
57.034302	1366494.0
57.037899	265214.09375
59.009899	333370.1875
59.013599	9260830.0
59.017399	1710648.0
59.019299	324854.09375
68.998596	81715.65625
69.0345	159816.59375
71.013603	2977369.0
71.018501	388499.3125
72.992798	296446.6875
73.029602	87611.09375
75.008499	941695.375
75.013702	102323.0
83.013702	380375.3125
85.029198	913422.0
85.0354	126131.601562
87.008499	407991.3125
89.024101	1568769.0
97.030197	108405.703125
99.008499	1332271.0
101.024399	184649.09375
109.908203	74105.976562
111.008698	909037.875
113.024399	195686.5
117.019699	154909.203125
129.019196	2158471.0
129.030899	168671.703125
131.035294	111806.296875
141.019104	562760.5
159.0298	268913.59375
162.922607	76947.09375
173.498199	324277.5
177.040405	2900807.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124608
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=83002 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
INCHIAUX=SXZYCXMUPBBULW-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124608
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124608
SCANS=5053
55.0187	202732.59375
55.021301	92502.476562
57.034302	1223932.0
57.037899	223847.90625
59.013599	6836542.0
59.017399	1282481.0
59.019299	249250.90625
67.036499	63240.089844
69.034698	190187.0
71.013603	2336716.0
71.0186	331062.40625
72.992996	231791.703125
73.029198	102736.0
75.008499	892315.0
81.169701	66841.9375
83.013702	325706.3125
85.029297	841068.8125
87.008598	296578.09375
88.008003	76684.789062
89.0242	1211620.0
89.031197	118992.101562
99.008499	1156584.0
99.037003	89283.601562
101.024498	139159.796875
102.632301	68378.5625
110.642799	75129.710938
111.008598	791762.1875
113.024399	205492.0
129.019196	1717168.0
129.030807	138143.40625
131.034302	140784.40625
141.019302	592412.3125
159.029999	206660.296875
173.347107	79506.84375
173.517899	371076.3125
177.040405	2581945.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124610
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=83002 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
INCHIAUX=SXZYCXMUPBBULW-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124610
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124610
SCANS=5054
51.313702	51054.808594
55.019001	76113.65625
57.034302	622216.1875
57.037899	144351.296875
59.013599	3945376.0
59.017399	727375.625
59.019299	163372.0
63.942902	60194.949219
69.034798	101009.203125
69.815498	57314.039062
71.013603	1410198.0
71.0186	203744.5
72.993301	141007.0
73.029297	64975.0
75.008499	453567.3125
83.014	140341.59375
83.0187	54912.390625
85.029297	362926.09375
87.008797	160348.796875
89.024101	709906.375
90.578003	50466.050781
99.008499	632576.875
101.024696	62319.890625
111.008499	374689.5
113.024803	121962.601562
114.163399	54289.839844
129.019104	1048422.0
131.034897	87893.226562
135.811996	54042.261719
141.019104	318463.0
142.904694	60976.648438
147.122299	57164.789062
159.029999	161036.59375
165.925598	71263.710938
177.040405	1475003.0
202.101593	314.799988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124612
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=83002 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
INCHIAUX=SXZYCXMUPBBULW-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124612
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124612
SCANS=5055
51.024101	39871.351562
55.018902	72804.703125
57.034302	425503.90625
59.013599	2608831.0
59.017399	492919.0
71.013603	885340.375
71.0186	122209.0
72.993301	76182.179688
73.165298	44209.320312
73.6567	50072.140625
75.008499	355565.09375
83.013603	125620.796875
85.029297	260205.90625
87.008499	148280.90625
89.0242	433655.3125
99.008598	418953.90625
111.008598	249102.0
113.025002	73265.148438
117.020302	44813.410156
129.019196	659470.3125
141.019394	193300.09375
159.030899	70114.796875
177.040405	946923.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124614
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=83002 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
INCHIAUX=SXZYCXMUPBBULW-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124614
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124614
SCANS=5056
55.0187	10561.049805
57.034401	303652.8125
57.037899	57233.890625
59.013599	323134.40625
59.017399	64600.980469
69.034302	61795.128906
71.013603	477641.59375
71.0186	74551.328125
72.993301	14484.799805
73.029297	10614.009766
75.008499	248103.59375
75.013901	36269.648438
83.013702	64424.160156
85.029198	270629.09375
85.035797	33563.488281
85.038902	11052.009766
87.008499	141061.703125
87.045197	20390.460938
89.0242	234419.703125
89.031097	27067.439453
91.226601	9079.80957
95.529602	7923.72998
97.029297	61870.480469
99.008499	923618.1875
99.016602	97416.953125
99.0205	26425.339844
101.024101	85405.820312
105.019699	12459.990234
111.008598	430703.09375
111.017899	34430.910156
113.0243	255948.0
113.033997	19864.849609
115.040001	13648.75
117.019096	96733.976562
117.029404	18110.75
119.034798	9136.110352
129.019196	4739505.0
129.031006	344640.5
129.036301	163898.09375
131.034805	160044.296875
135.054199	8031.25
141.019196	550235.875
141.0327	33010.839844
147.029907	60551.28125
149.045395	45935.628906
149.058105	14554.030273
159.0298	664976.625
159.046005	42786.089844
186.939301	8031.049805
202.102097	405.089996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124617
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=83002 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
INCHIAUX=SXZYCXMUPBBULW-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124617
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124617
SCANS=5057
51.049599	24539.859375
56.745499	28700.650391
57.034401	177864.796875
59.013599	253283.703125
69.034698	45759.019531
69.056099	31431.779297
71.013603	255322.40625
75.008598	124507.5
83.014198	50612.761719
85.029198	131132.40625
87.0084	104973.703125
89.0242	146760.0
97.029404	40655.519531
99.008499	563816.375
99.016502	50608.328125
101.024803	52188.949219
101.483101	33017.660156
107.553703	33848.410156
108.144203	26221.900391
111.008598	260102.5
113.024101	127776.898438
117.020103	55753.550781
129.019196	2963561.0
129.031097	207828.703125
129.036194	97882.796875
131.035004	69569.703125
139.722794	29253.679688
141.019196	308810.8125
149.045593	30888.669922
159.029907	378206.09375
164.314194	27577.439453
202.101501	243.710007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124619
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=83002 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
INCHIAUX=SXZYCXMUPBBULW-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124619
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124619
SCANS=5058
57.034599	27171.490234
59.013901	35749.210938
60.364498	14743.209961
71.013702	54564.800781
75.008698	30763.320312
85.029701	22623.099609
87.008797	26459.970703
89.024803	22186.220703
97.029602	16803.449219
99.008598	92887.46875
111.0084	45895.351562
113.024696	26875.269531
123.140701	14888.030273
129.019196	630244.375
129.031006	38686.410156
131.034897	23760.609375
141.019196	83709.53125
159.029694	78672.742188
173.520294	33819.058594
202.101593	438.880005
202.111099	40578.328125
203.735306	16087.030273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124621
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=83002 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
INCHIAUX=SXZYCXMUPBBULW-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124621
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124621
SCANS=5059
51.0238	2373793.0
51.099998	399758.09375
55.018799	3649768.0
56.998299	386944.09375
57.0345	17603030.0
58.006199	456726.3125
59.013699	112926000.0
68.998199	1132476.0
69.0345	2922156.0
69.891998	332628.5
71.013802	30600610.0
72.992996	2796396.0
73.029404	934314.375
75.008698	11546590.0
83.013802	4082269.0
84.0215	507589.59375
85.029404	12967630.0
87.008598	5571468.0
87.045097	712586.125
89.024399	38256340.0
97.029503	809962.8125
99.008598	15479740.0
101.0243	1856351.0
111.008797	8542982.0
113.024399	2002323.0
117.019203	1997557.0
118.589798	378058.6875
128.379196	356909.3125
129.019394	17239020.0
131.035202	1285602.0
141.019302	7615339.0
142.236694	350411.09375
149.0457	1156620.0
159.030106	2667662.0
177.040405	20498910.0
194.708298	403234.59375
201.288696	534321.625
202.872498	467965.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124624
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=83002 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
INCHIAUX=SXZYCXMUPBBULW-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124624
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124624
SCANS=5060
51.0238	2439807.0
55.0187	2779449.0
56.998199	494056.5
57.034401	15332800.0
58.005901	386970.90625
58.305801	372441.6875
59.013599	100413904.0
60.729198	361035.59375
67.0186	336939.59375
68.998199	916754.625
69.034401	1666370.0
71.013603	25781140.0
72.992897	2682183.0
73.029503	876500.6875
75.008499	9741061.0
83.013603	3567556.0
85.029297	10487710.0
87.008499	4005854.0
89.0242	31334840.0
97.029602	914273.875
99.008499	12638230.0
101.024101	1361602.0
111.008698	8132301.0
113.0242	1460531.0
117.019203	1671647.0
119.035004	462790.3125
129.019302	15065310.0
131.035004	749433.375
141.019196	6236075.0
149.045807	1114503.0
159.029999	2302366.0
160.899094	342102.6875
177.040405	18849140.0
201.289902	606004.375
202.872406	653896.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124626
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=83002 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
INCHIAUX=SXZYCXMUPBBULW-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124626
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124626
SCANS=5061
51.023899	1851376.0
55.018799	3136217.0
57.0345	16685560.0
59.013802	107933296.0
68.998199	1001595.0
69.0345	1692941.0
71.013802	28519050.0
72.774002	357106.59375
72.993103	3634309.0
73.029503	1049560.0
73.056	363990.3125
75.008698	12391100.0
82.504898	342681.8125
83.013702	3109138.0
84.021797	493561.6875
85.029503	11257060.0
87.008797	3897504.0
87.044998	559902.8125
89.024399	33125350.0
97.029198	667826.125
98.911598	368815.6875
99.008598	14822600.0
101.024498	1501595.0
111.008904	7519736.0
113.0243	1563687.0
117.019302	1847150.0
129.019501	15998940.0
131.034897	1206836.0
141.019302	6813593.0
147.421005	441041.59375
149.045105	442250.0
159.029999	2965836.0
171.778198	443750.3125
177.040497	19509460.0
201.071793	528275.8125
201.288498	1292842.0
202.873795	1226292.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124628
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=83002 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
INCHIAUX=SXZYCXMUPBBULW-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124628
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124628
SCANS=5062
51.023701	1863497.0
55.0187	3130836.0
57.034401	16173160.0
58.005901	562362.6875
59.013599	110363904.0
59.019001	3651444.0
63.167999	388506.59375
68.998199	607891.3125
69.034401	1778003.0
71.013603	27838940.0
72.992897	2854706.0
73.029404	1132820.0
74.463799	362962.59375
75.008499	11271200.0
83.013603	4442878.0
84.021698	541339.375
85.029297	12058210.0
87.008499	4870279.0
89.0242	34210580.0
92.523499	394790.90625
97.029198	793873.375
99.0019	768868.875
99.008499	15484750.0
101.0242	1675635.0
111.008698	8559229.0
113.0243	1607284.0
117.019096	1964512.0
129.019302	15953490.0
131.035095	1219787.0
135.8517	444787.3125
141.019196	6891721.0
149.046097	784441.125
153.027695	458850.1875
159.029907	2991961.0
177.040298	21013150.0
201.2901	696597.8125
202.871902	717114.875
205.766098	422005.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124631
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=83002 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
INCHIAUX=SXZYCXMUPBBULW-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124631
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124631
SCANS=5063
50.625599	319512.3125
51.0238	1734861.0
55.0187	2978615.0
56.998199	427532.3125
57.034401	17078670.0
59.013599	106898096.0
59.019001	3143496.0
64.148697	352194.8125
68.998199	937155.375
69.034401	2292364.0
70.520599	400410.90625
71.013603	29110690.0
72.992897	3050474.0
73.029198	1012194.0
75.008499	11444380.0
79.310303	394372.3125
83.013603	4325999.0
85.029297	12925530.0
87.008499	4834831.0
89.0242	36704480.0
97.029198	1295011.0
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101.024101	2109742.0
111.008698	7788926.0
113.0243	1995173.0
117.019203	2348849.0
118.521896	419945.40625
129.019302	18575090.0
131.034805	1565798.0
141.019196	8011310.0
142.277206	366506.3125
149.046204	910695.875
159.030106	2582827.0
177.040298	21924590.0
201.289505	1303738.0
202.872696	1115880.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124633
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=83002 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
INCHIAUX=SXZYCXMUPBBULW-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124633
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124633
SCANS=5064
53.720001	330859.8125
54.5881	301409.0
57.034599	7399986.0
59.013802	6067746.0
67.2071	343384.40625
69.034599	1590116.0
69.711197	347437.0
71.013802	9355223.0
71.352402	314651.0
72.993202	478938.40625
75.008698	8440480.0
78.125298	329348.90625
83.013702	700058.6875
85.029404	6267410.0
87.008698	4046452.0
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89.024399	18849110.0
92.070099	350285.0
97.029404	2405767.0
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101.024399	3065339.0
111.008904	12612310.0
113.024498	5309757.0
115.039902	923739.3125
117.019402	5303200.0
119.034897	1066065.0
129.019394	152680992.0
131.035095	9186491.0
141.019302	20174160.0
147.0298	2324164.0
149.045502	4821111.0
159.030106	29401650.0
168.688507	364722.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124635
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=83002 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
INCHIAUX=SXZYCXMUPBBULW-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124635
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124635
SCANS=5065
54.628799	392658.3125
57.0345	8049067.0
59.013802	6598179.0
69.034401	1935328.0
71.013802	11483360.0
72.993202	571656.3125
75.008698	8953438.0
83.013603	1086593.0
85.029404	8044768.0
87.008797	4595485.0
87.045097	1540032.0
89.024399	20357790.0
97.029297	1965696.0
99.008598	37793940.0
101.0242	2657566.0
111.008904	13035990.0
113.024399	5209192.0
115.039597	1136915.0
117.019302	6035355.0
119.035202	889085.125
129.019394	163643200.0
131.035095	9802351.0
137.843094	413634.8125
141.019394	24296830.0
147.0298	2607259.0
149.0457	4717716.0
159.029999	30303940.0
174.300095	451640.6875
185.528793	415566.6875
201.286896	709074.625
202.874603	788517.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124638
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=83002 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
INCHIAUX=SXZYCXMUPBBULW-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124638
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124638
SCANS=5066
57.0345	8171779.0
59.013699	6714878.0
66.633102	354503.09375
69.034401	1322641.0
71.013702	10245030.0
71.883003	373874.1875
72.992897	430801.8125
75.008598	8736731.0
83.013802	952356.875
85.029297	7741308.0
87.008698	4299512.0
87.044899	1625440.0
89.0243	20031920.0
96.934898	347592.6875
97.029297	2206870.0
99.008499	35510300.0
101.0242	3039699.0
111.008797	13095140.0
113.024399	5708016.0
115.040199	589205.5
117.019203	5747147.0
119.034698	939805.625
129.019394	166052704.0
131.035004	9793661.0
141.019196	21743050.0
147.0298	2468632.0
149.045593	4993629.0
159.029999	30680790.0
167.254898	338846.0
192.149094	374779.6875
201.071701	548627.125
201.289398	745889.3125
202.871094	657118.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124640
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=83002 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
INCHIAUX=SXZYCXMUPBBULW-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124640
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124640
SCANS=5067
57.0345	6202903.0
59.013699	4957448.0
64.458702	358961.5
69.0345	1873874.0
71.013702	9447846.0
75.008698	6965241.0
83.013802	657686.125
85.029404	6140625.0
87.008698	4531156.0
87.044998	1161287.0
89.0243	16264370.0
97.029297	1599256.0
99.008598	31099820.0
101.0243	2643038.0
111.008797	9739104.0
113.024399	3986561.0
115.039803	467228.09375
117.019203	4128172.0
119.035004	858668.5
125.121101	390029.8125
129.019394	134743504.0
131.035095	8006526.0
141.019302	18019690.0
146.212402	414686.3125
147.029907	2428987.0
149.045502	3829944.0
159.029999	25473380.0
173.487	400759.1875
180.841507	413525.3125
199.077194	467527.5
201.071594	803761.0
201.289505	872093.3125
202.872406	966462.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124642
PEPMASS=177.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=83002 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
INCHIAUX=SXZYCXMUPBBULW-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124642
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124642
SCANS=5068
55.812302	284428.5
57.0345	3730471.0
59.013699	3428295.0
67.545502	306975.09375
69.034302	759485.1875
71.009499	364987.0
71.013702	5470397.0
75.004799	428161.1875
75.008598	4703627.0
75.662498	303606.6875
85.029297	3858768.0
87.008598	2499658.0
87.044998	606034.1875
89.0242	9893273.0
97.029099	1461856.0
99.008499	18286780.0
101.0242	1407833.0
111.008698	6880586.0
113.024399	2415528.0
115.039597	501993.09375
117.019203	3032767.0
119.035103	529115.0
129.019302	82806224.0
131.035004	4314217.0
141.019196	11629850.0
147.029495	1562292.0
149.045502	2408137.0
159.029999	16206190.0
201.2883	1104538.0
202.873795	1278445.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124644
PEPMASS=219.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-5-hydroxy-Tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124644
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124644
SCANS=5069
53.102699	24628.640625
64.007698	26798.449219
67.180397	21770.529297
68.314796	22063.720703
72.009201	34336.828125
74.024498	1462959.0
74.029701	201545.796875
86.763496	24395.939453
97.582703	22787.980469
104.050499	103573.203125
124.315399	30150.990234
129.544205	24272.019531
130.065994	71224.507812
131.037399	351261.1875
131.0495	34804.429688
132.045303	3291839.0
132.057693	203084.0
132.062805	119717.296875
144.045197	4413383.0
144.059494	251678.296875
144.065094	147924.796875
145.054398	28718.130859
146.060699	67276.75
157.053101	232401.296875
158.060898	638068.125
175.087708	363902.0
219.077499	2341346.0
219.115097	76095.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124646
PEPMASS=219.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-5-hydroxy-Tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124646
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124646
SCANS=5070
53.819801	38424.789062
57.0797	33833.558594
72.009102	73575.71875
74.024498	1692624.0
74.0298	246281.5
80.841797	35755.691406
82.276199	35715.46875
97.6567	38016.21875
101.832199	31462.820312
104.0504	109993.5
130.067001	66016.71875
131.037506	402835.40625
132.045303	3526061.0
132.057693	215767.296875
132.062805	148314.203125
141.746307	37084.738281
144.045303	4896455.0
144.059494	295305.90625
144.065094	155326.5
145.052994	40758.949219
146.0616	72314.226562
157.052994	208625.09375
158.060898	598954.875
173.519104	119983.703125
175.087494	476643.8125
219.077499	2688499.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124648
PEPMASS=219.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-5-hydroxy-Tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124648
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124648
SCANS=5071
53.803101	36591.960938
60.746498	38534.21875
62.3442	36649.25
66.638397	37472.058594
68.594597	39707.929688
72.008904	73971.210938
74.0243	1689417.0
78.983299	38117.460938
104.050102	98740.40625
130.065704	56812.921875
131.037399	429557.59375
131.550995	53046.859375
132.045197	3293726.0
144.045197	4634977.0
146.060104	76672.179688
148.075699	45461.871094
157.052902	184828.703125
158.060898	711607.3125
163.655701	42133.859375
173.493301	117386.703125
175.087494	432115.3125
202.054703	404.959991
219.077606	2748362.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124650
PEPMASS=219.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-5-hydroxy-Tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124650
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124650
SCANS=5072
51.009201	35423.320312
74.024498	751459.0
74.029602	93441.773438
80.866898	50137.261719
104.051102	41709.570312
131.037506	252204.90625
132.045303	1636144.0
132.057495	94869.171875
144.045303	2256511.0
144.059494	141757.09375
157.053406	115214.203125
158.060898	368420.40625
172.297699	47719.109375
173.496597	164927.40625
175.087601	197994.90625
202.101395	331.149994
219.077499	1336960.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124652
PEPMASS=219.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-5-hydroxy-Tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124652
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124652
SCANS=5073
69.644897	22327.810547
70.547401	24322.580078
74.024498	313322.3125
74.029503	36190.210938
104.050598	42716.101562
131.037292	100522.0
132.045303	813494.0
132.057907	69272.5
144.045303	1095097.0
157.053696	42583.789062
158.060898	155946.5
175.087402	101077.898438
213.227097	22739.859375
219.077499	655886.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124654
PEPMASS=219.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-5-hydroxy-Tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124654
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124654
SCANS=5074
59.013802	19090.119141
63.6325	4344.970215
72.009003	27461.300781
74.024696	535909.6875
104.050499	52588.621094
115.9552	11144.879883
116.050301	12314.540039
130.066498	11796.070312
131.037796	124982.601562
132.045593	977383.3125
133.077301	5599.629883
144.045395	1281169.0
145.051498	14385.400391
146.061203	15245.540039
148.076706	9618.639648
154.932495	4885.490234
154.947205	17538.810547
157.053497	63550.871094
158.061295	187105.09375
159.945099	8665.169922
172.957397	7388.97998
174.967606	5506.370117
175.087601	119127.296875
201.069901	9712.44043
219.077499	677038.125
220.079605	5997.47998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124657
PEPMASS=219.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-5-hydroxy-Tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124657
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124657
SCANS=5075
59.013699	26891.289062
59.953602	7719.740234
68.098198	7246.990234
70.802101	7338.890137
72.009003	21697.580078
72.830101	8577.669922
74.024696	521436.6875
104.050598	43579.890625
115.9552	19843.320312
130.065704	17997.720703
131.037704	114434.703125
131.047897	13394.030273
132.045593	892079.125
144.045395	1238899.0
144.118301	8595.299805
145.052094	17663.669922
146.061005	19894.970703
154.947403	14421.360352
157.053497	52633.308594
158.061203	170792.203125
159.945007	8931.870117
174.9664	8780.769531
175.087799	124455.0
201.069504	12945.0
201.288193	33307.570312
202.8741	28323.679688
219.077499	632823.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124660
PEPMASS=219.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-5-hydroxy-Tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124660
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124660
SCANS=5076
56.588001	6918.02002
59.013901	18093.0
72.009201	14207.089844
74.024597	395304.09375
78.733704	9261.570312
98.093102	8484.120117
104.050499	37924.109375
105.158203	8789.839844
115.954903	13680.700195
116.050598	13390.530273
131.037796	85258.0625
132.045593	765210.6875
144.045395	995874.8125
145.0522	15066.620117
154.947998	16565.880859
157.053406	49957.671875
158.061295	150233.90625
159.944794	13981.049805
170.730698	9815.709961
175.087708	90205.601562
201.070999	12959.980469
201.288193	28672.359375
202.873901	32716.599609
219.077499	541281.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124662
PEPMASS=219.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-5-hydroxy-Tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124662
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124662
SCANS=5077
53.82	7011.919922
59.0135	23318.339844
72.008698	12842.780273
74.024399	295141.59375
80.921402	7700.089844
104.050003	22704.609375
121.584602	8563.410156
130.065903	10584.05957
131.037506	63334.429688
132.045395	530300.8125
133.9991	7981.060059
144.045197	701673.125
145.052597	11077.540039
146.061798	8602.349609
154.947006	14249.30957
157.053299	34421.109375
158.061096	92813.546875
159.944595	17979.990234
173.486801	9628.919922
175.087296	63789.589844
191.232407	8544.019531
201.292007	27768.710938
202.869507	28852.640625
209.103806	7655.970215
219.077499	348454.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124665
PEPMASS=219.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-5-hydroxy-Tryptophan - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124665
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124665
SCANS=5078
59.013599	25893.019531
59.016499	4766.919922
72.009102	11687.030273
74.024498	207606.59375
79.8004	5668.140137
104.0504	23519.429688
115.955002	17387.759766
131.037598	46643.691406
132.045502	371471.8125
144.045395	518875.0
145.051804	5494.680176
146.061493	7701.779785
148.077103	6030.459961
154.947098	16191.990234
157.053497	27041.029297
158.061096	75231.53125
159.945602	12029.05957
172.958206	6031.02002
174.968094	7358.02002
175.087494	56121.421875
201.070496	5898.859863
201.288696	14207.150391
202.873001	12345.780273
204.265396	5176.390137
218.987106	8274.69043
219.077499	284686.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124668
PEPMASS=219.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-5-hydroxy-Tryptophan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124668
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124668
SCANS=5079
58.895	6292.709961
63.404999	6708.25
73.6371	6735.049805
74.024696	201541.203125
77.2612	6278.600098
88.676498	6857.5
132.045593	806118.625
133.047897	6812.490234
133.077194	26188.220703
144.045395	1381800.0
145.052902	13107.740234
146.061295	8259.980469
148.076797	27014.289062
156.507095	8411.480469
158.061203	226297.5
173.071396	9671.709961
174.968597	38748.519531
175.087601	1103488.0
201.070694	13412.950195
201.292297	16682.060547
202.869507	12029.929688
219.078201	22687.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124670
PEPMASS=219.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-5-hydroxy-Tryptophan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124670
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124670
SCANS=5080
55.876999	6895.069824
69.110802	8204.469727
74.024696	98757.492188
90.735199	8342.089844
132.045593	435719.09375
133.077301	15790.459961
144.045502	714859.375
158.061295	121462.203125
171.991806	10879.179688
172.957794	10972.5
174.968796	38877.449219
175.087601	621224.6875
201.070496	13361.150391
201.290405	19172.210938
202.8703	25223.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124692
PEPMASS=219.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-5-hydroxy-Tryptophan - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1O)c(c[nH]2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
INCHIAUX=LDCYZAJDBXYCGN-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124692
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124692
SCANS=5081
68.1054	4442.080078
74.024597	57546.351562
94.210297	4051.669922
95.180901	4058.51001
101.879204	5092.850098
128.984299	3901.47998
132.045502	259867.0
133.077393	8551.259766
144.045303	412986.90625
154.997696	5197.180176
158.061203	62308.769531
172.958298	8621.860352
174.968399	50172.171875
174.987106	5824.959961
174.990494	5026.529785
175.087601	372665.0
176.091599	5131.899902
201.069107	6933.290039
219.077393	6959.790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124693
PEPMASS=243.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124693
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124693
SCANS=5082
55.0186	29028.519531
59.013699	14655.360352
59.210602	7355.399902
62.453999	8467.360352
66.034698	171265.40625
66.039101	31221.640625
68.014	43218.730469
71.013802	19307.189453
81.022202	14805.969727
82.029602	445961.90625
82.035698	55032.800781
82.038803	15780.799805
83.014297	9301.879883
84.045601	8693.129883
93.163902	8020.310059
94.029602	45796.539062
96.045303	25895.169922
108.045303	31179.480469
110.024597	1098523.0
110.033997	95992.632812
110.0382	41170.109375
111.019798	918468.875
111.029404	80108.726562
111.033699	33695.089844
117.019798	12537.740234
118.966103	43090.738281
122.024597	110642.296875
124.040199	31634.560547
140.035202	158564.703125
146.960999	67186.046875
149.727295	8311.730469
152.035095	269973.3125
153.030304	104159.203125
156.770004	8893.599609
164.035095	10371.94043
173.497696	16949.369141
174.955994	60060.019531
182.0466	14640.019531
188.304901	8182.450195
200.056305	360820.5
202.101807	310.359985
210.423996	9501.360352
243.062302	229926.0
243.091797	9663.459961
248.628403	7944.319824
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124694
PEPMASS=243.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124694
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124694
SCANS=5083
52.019199	8545.509766
55.018902	19286.839844
55.021702	12349.139648
59.013802	16528.980469
66.034698	167573.09375
66.0392	30519.490234
68.014	39934.0
71.014	15591.519531
72.972298	7702.319824
77.875099	7274.27002
81.022202	16684.679688
82.029602	438395.1875
82.035797	52757.878906
83.014	19278.539062
84.0457	13361.669922
94.029602	47947.148438
96.045799	18520.990234
96.153999	8673.509766
108.045303	28482.820312
110.024597	1112035.0
110.034103	95774.367188
110.0383	38542.769531
111.019897	986137.8125
111.029404	79293.203125
111.033699	37552.019531
117.019203	24713.529297
118.966103	42603.859375
122.024597	101743.101562
123.658897	8050.459961
124.040298	36149.128906
138.056595	9476.80957
140.035202	156987.796875
146.961197	65131.449219
146.974106	16638.039062
152.035202	265907.6875
153.030502	95407.046875
173.519302	20144.419922
174.9561	71924.921875
195.183594	8567.719727
196.155304	9441.070312
200.056396	355968.90625
243.0625	241341.40625
243.091599	8567.320312
250.382294	9507.150391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124695
PEPMASS=243.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124695
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124695
SCANS=5084
52.019299	9819.849609
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59.668201	8461.05957
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62.7173	9626.910156
65.208099	7860.600098
66.034698	156557.296875
66.039001	19195.019531
68.014	40004.710938
71.013802	20171.070312
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81.022003	14417.219727
82.029602	393068.6875
82.035797	50396.460938
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110.024597	1106304.0
110.034103	95250.242188
110.0382	36934.421875
111.019897	972253.875
111.029404	79650.203125
111.033699	37846.210938
115.006401	7836.950195
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174.955902	89277.3125
200.056396	370282.1875
216.380493	8349.200195
243.062393	228370.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124696
PEPMASS=243.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124696
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124696
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111.019798	902693.3125
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174.955994	83462.117188
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200.056305	310401.09375
204.035706	8856.69043
227.828598	8600.900391
243.062302	210006.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124697
PEPMASS=243.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124697
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124697
SCANS=5086
50.003502	9480.410156
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55.0187	23568.560547
55.0214	9041.490234
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66.034698	169512.203125
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82.029602	367061.5
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118.966103	51062.660156
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153.030396	96813.648438
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182.046707	9605.360352
200.056396	381047.09375
243.062393	238729.90625
243.944595	8445.389648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124698
PEPMASS=243.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124698
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124698
SCANS=5087
66.034798	23571.980469
66.039101	7783.950195
77.295799	5201.490234
80.611504	5517.47998
82.029701	57157.511719
82.035599	8623.519531
91.773499	5352.109863
108.045197	14455.730469
110.024597	856860.8125
110.033997	82222.757812
110.038399	30929.070312
111.019798	458621.3125
111.029404	42935.660156
111.033897	19824.650391
117.019096	39833.96875
122.024597	16486.75
124.040398	19125.960938
138.055893	17825.789062
138.066895	6537.02002
140.035202	281223.1875
140.048798	16811.890625
152.035095	450874.8125
152.050507	29243.820312
153.030304	244861.90625
153.045898	19404.289062
164.035797	12105.709961
174.955994	535914.8125
174.974701	28432.939453
174.982605	20126.519531
182.045898	54129.140625
200.056305	3158126.0
200.079498	140601.5
200.088806	95375.328125
202.101593	532.369995
242.496796	5096.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124699
PEPMASS=243.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124699
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124699
SCANS=5088
61.563202	8439.450195
66.034698	25629.619141
66.333099	7981.060059
75.895401	9309.530273
82.029701	60651.890625
82.133499	8308.650391
87.363899	7953.069824
108.0457	19049.25
110.024597	1013005.0
110.033997	87795.757812
110.0383	38117.660156
111.019798	564055.875
111.029404	51030.988281
116.134903	8927.629883
117.019203	45223.21875
122.025002	21468.650391
124.040703	17689.759766
138.056107	24923.919922
140.035095	309968.40625
152.035095	558864.3125
152.050507	27237.330078
153.030304	282274.8125
157.597794	9083.009766
164.035706	13329.790039
174.955994	546395.375
174.975006	28215.460938
175.884705	8298.730469
182.045898	73910.6875
200.056305	3733275.0
200.079605	141131.90625
200.089294	110275.0
202.1017	561.530029
202.1259	8536.889648
225.050797	11171.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124700
PEPMASS=243.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124700
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124700
SCANS=5089
66.035004	16381.030273
67.399803	6991.290039
82.029602	37560.230469
108.045197	12682.709961
110.024597	835822.875
110.033997	67187.773438
110.038002	27830.160156
111.019798	489295.09375
111.029404	43365.628906
117.019096	35478.210938
122.025803	16239.719727
124.040398	15215.419922
138.055893	29518.119141
140.035202	260714.40625
152.035095	431978.90625
152.050507	22452.570312
152.233093	8644.870117
153.030396	230000.09375
164.035904	17945.480469
173.495499	16114.219727
174.9561	559278.1875
174.974792	24319.109375
182.045898	56061.609375
196.190094	9321.790039
200.056396	3146378.0
200.079605	120292.898438
200.089401	92245.117188
202.101593	446.269989
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124701
PEPMASS=243.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124701
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124701
SCANS=5090
66.035004	14370.80957
70.539597	7699.279785
73.036201	8322.639648
82.030098	18780.960938
97.904701	8077.470215
108.045998	9284.410156
110.024597	469912.3125
110.033897	47012.171875
111.019798	265810.09375
111.029297	26540.390625
117.019203	22618.5
124.040703	9688.230469
124.242897	7745.97998
133.0327	8534.879883
138.056793	9239.519531
140.035202	147485.59375
152.035202	260325.09375
152.050201	14634.240234
153.030396	119256.796875
173.517105	22710.369141
174.955994	694725.0
174.975006	41583.941406
182.0457	27615.919922
200.056305	1727414.0
200.079407	78713.828125
200.088593	54806.800781
202.101898	620.469971
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124702
PEPMASS=243.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124702
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124702
SCANS=5091
61.109699	7448.649902
82.029999	14397.280273
110.024597	167477.203125
110.033798	14883.879883
111.019798	103738.898438
111.029503	16857.310547
117.019699	8378.610352
140.035095	51385.460938
152.035095	94938.460938
153.030304	56088.390625
160.886505	7767.75
174.955994	967255.625
174.974792	46180.128906
174.982407	33050.46875
200.056305	709142.375
200.079605	26145.369141
200.089005	22574.939453
202.102005	710.159973
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124703
PEPMASS=243.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124703
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124703
SCANS=5092
53.468601	181810.703125
55.0186	384476.59375
59.5	198838.59375
64.739502	173734.296875
66.031502	205522.5
66.034599	2174469.0
68.013901	577111.625
70.482597	186563.90625
71.013603	397141.09375
75.921997	186829.0
76.198502	186090.90625
82.029404	5650505.0
83.013802	247342.5
84.045197	183358.09375
94.029602	536270.375
96.045197	511941.6875
108.045197	313428.59375
110.024597	16757530.0
111.019897	1139733.0
112.985199	194540.09375
117.018402	288387.6875
122.024399	1302845.0
124.040298	445597.59375
132.030807	274452.59375
132.815094	188526.0
140.035095	1974111.0
140.380798	220721.59375
152.035294	2974280.0
153.030396	1248380.0
165.852203	184666.40625
196.133194	219522.0
200.056595	6305966.0
201.288895	511420.59375
202.8741	530227.625
212.5737	189059.703125
243.061996	2369982.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124704
PEPMASS=243.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124704
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124704
SCANS=5093
55.0187	433931.8125
59.0135	376697.6875
66.034599	2622413.0
68.013901	765042.5
71.013702	378656.6875
82.029404	6900363.0
83.013496	270330.40625
94.029602	722041.125
96.044899	550019.875
108.045197	703502.8125
110.024498	18234750.0
111.019798	1447315.0
117.0187	241479.5
120.044701	236897.09375
122.024597	1523750.0
124.040199	460744.8125
140.035095	2130466.0
152.035294	3385747.0
153.030594	1378591.0
164.035004	190160.296875
164.684494	207112.296875
173.283203	182760.703125
182.046097	177854.203125
192.946701	268020.90625
200.056595	6335943.0
201.289703	469261.8125
202.871902	520270.0
243.062302	2675141.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124705
PEPMASS=243.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124705
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124705
SCANS=5094
54.082001	168278.09375
55.018501	515143.0
59.013599	190382.796875
60.1675	165245.0
65.902496	153968.703125
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67.366898	190315.796875
68.013802	875018.0
68.995499	185228.296875
71.013702	293505.8125
81.0215	258684.296875
82.029404	6751918.0
83.013802	327689.59375
91.832397	165465.90625
94.029404	649643.6875
96.045097	471410.09375
108.045601	387175.5
110.024597	19535810.0
111.019798	1547211.0
120.045097	196165.796875
122.024498	1480084.0
124.039902	516097.8125
132.029907	279970.40625
140.035004	2632728.0
152.0224	366134.8125
152.035202	3307648.0
153.030502	1698725.0
200.056595	6897179.0
201.071304	307481.6875
201.289505	606858.0
202.872498	612861.3125
240.1241	206059.0
243.062195	3136952.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124706
PEPMASS=243.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124706
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124706
SCANS=5095
55.018799	601078.625
57.400101	209171.90625
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66.034798	2260215.0
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70.794998	192972.09375
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82.029602	7207359.0
83.014099	313248.3125
94.029602	700896.6875
96.045799	420327.1875
108.045502	409810.3125
110.024803	18970420.0
111.019897	1370743.0
112.985199	382562.40625
117.019096	423280.59375
122.024597	1654913.0
124.040298	593643.875
140.035294	1926743.0
152.035294	3406941.0
153.030594	1276617.0
173.485596	499130.6875
200.056595	6516852.0
201.290207	452266.0
202.871597	444395.59375
243.061996	2542198.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124707
PEPMASS=243.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124707
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124707
SCANS=5096
50.003502	195470.5
55.0186	444837.1875
59.013699	269400.6875
66.034599	2494834.0
68.013802	667883.375
71.013397	373469.0
81.021896	214533.796875
82.029404	7066967.0
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83.330002	233774.203125
87.937103	192772.703125
94.029404	842677.8125
96.045403	387173.09375
108.045403	609008.625
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111.019501	1474377.0
111.027702	301156.40625
112.985802	222317.703125
122.024399	1751200.0
124.040398	394495.09375
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152.035202	3936261.0
153.030304	1614079.0
160.621994	245771.90625
176.483398	214919.703125
200.056595	7580953.0
201.2901	466172.1875
202.871597	501640.3125
243.062302	3592508.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124708
PEPMASS=243.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124708
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124708
SCANS=5097
66.035004	28871.169922
67.583397	8892.519531
69.553299	8370.320312
70.030098	11084.919922
71.014503	12746.0
82.0299	346669.6875
84.045601	12382.830078
89.024399	16326.139648
92.050797	12507.759766
94.029701	21619.779297
95.025101	20366.289062
96.045601	29961.230469
108.045601	114869.101562
109.040901	15154.459961
110.024902	7857543.0
111.020103	3846883.0
117.019402	348202.3125
120.045601	27115.880859
122.024803	168110.703125
124.040497	90990.40625
125.024498	18280.529297
125.0354	14441.959961
126.056198	59869.730469
128.035599	23717.550781
132.030396	298696.1875
134.025208	16103.280273
138.056107	186183.703125
140.0354	2556333.0
151.051498	17559.240234
152.035507	3966176.0
153.030807	2475657.0
154.051804	14214.25
164.035507	121553.296875
170.046707	16714.199219
182.045898	517928.09375
182.989197	25503.140625
183.041107	68658.40625
199.074097	14436.259766
199.282394	28907.349609
200.056503	27334670.0
200.834305	27268.419922
201.059097	37370.140625
202.868896	14686.400391
225.051804	58689.160156
243.062195	1873881.0
244.065201	816594.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124709
PEPMASS=243.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124709
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124709
SCANS=5098
66.035004	28910.720703
71.014099	12508.94043
82.0299	358073.0
84.045502	15368.870117
89.024498	22304.289062
94.029999	26684.410156
95.025299	23773.550781
96.045601	29151.470703
108.0457	120059.5
109.041	16276.769531
110.024902	7766242.0
110.343498	11876.509766
111.020103	3802726.0
117.019402	368637.0
120.045097	32416.529297
122.024902	188931.90625
124.040604	81036.382812
125.024399	18501.490234
126.056396	53453.839844
128.035797	23893.589844
132.030396	310081.1875
134.024994	16104.269531
138.056198	168160.296875
140.0354	2379214.0
151.0522	12402.389648
152.035507	3888296.0
153.030807	2318697.0
154.052094	9567.370117
164.0354	128686.0
182.045898	515460.8125
182.989304	33897.921875
183.041306	63093.558594
199.279404	18292.230469
200.056503	25542040.0
200.838593	29056.140625
201.059601	45374.988281
201.289597	11755.450195
225.051407	55980.449219
243.062195	2519543.0
244.065094	707415.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124710
PEPMASS=243.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124710
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124710
SCANS=5099
62.586601	8306.730469
66.035004	36788.679688
68.015099	13246.030273
82.0298	387082.8125
84.045403	14005.519531
89.024399	20338.419922
92.051201	9249.269531
94.029701	20196.769531
95.024803	23710.160156
96.045502	37718.648438
108.045601	129158.0
109.040703	17437.230469
109.707901	21805.349609
110.024902	8655902.0
110.343201	17307.990234
111.020103	4200170.0
117.019302	411152.3125
118.850304	10503.540039
120.045601	49310.300781
122.024803	195556.09375
124.040497	106498.296875
125.024399	23717.400391
125.035103	13332.929688
126.056198	63141.648438
128.035706	25530.289062
132.030396	308730.3125
134.025208	19919.490234
136.040497	13308.349609
138.056107	191984.5
140.0354	2588482.0
151.052094	15028.30957
152.035507	4251636.0
153.030701	2683687.0
154.051407	17937.519531
164.0354	138779.203125
165.029999	12811.769531
166.699402	10763.759766
170.046494	15443.929688
182.045898	564821.125
182.989197	32985.359375
183.041504	61980.300781
194.371796	12362.80957
199.280396	69174.671875
200.056503	28419230.0
200.837402	67125.921875
201.059998	36823.621094
201.2901	20325.669922
202.871307	20589.529297
225.051407	53095.550781
243.062195	2191912.0
244.065201	834800.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124711
PEPMASS=243.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124711
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124711
SCANS=5100
64.705597	8474.009766
66.034897	38766.5
68.014702	14218.299805
75.168999	10004.910156
80.284798	8882.179688
82.0298	320469.09375
83.013702	9815.030273
84.0457	18689.380859
89.023598	9416.049805
92.0504	14876.799805
94.029701	21847.289062
95.024803	21207.259766
96.045502	31916.599609
98.061096	14081.05957
108.045601	105242.296875
109.040901	17027.699219
110.024902	7425376.0
111.020103	3562518.0
113.6567	9857.929688
117.019402	335232.8125
120.045197	35593.460938
122.024803	160927.40625
124.040497	83365.046875
125.0242	11193.629883
125.035698	14812.839844
126.056198	43683.871094
128.035706	24337.189453
132.030396	277106.09375
134.024994	19682.019531
136.0401	11278.150391
138.056107	178842.796875
139.051895	13592.209961
140.0354	2290650.0
152.035507	3829986.0
153.030701	2286438.0
154.050903	17820.710938
156.066101	10941.179688
164.035507	101452.796875
170.047394	18340.779297
182.045898	485316.59375
182.9888	39710.328125
183.041199	62418.269531
184.102203	11012.200195
199.279495	21942.009766
200.056503	25463630.0
200.838699	19194.859375
201.059906	45551.921875
207.477005	10190.099609
225.0513	49842.011719
234.8983	9751.639648
243.062195	2193900.0
244.065094	716365.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124712
PEPMASS=243.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Uridine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124712
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124712
SCANS=5101
62.164001	169427.90625
66.773102	157355.40625
77.346298	169648.09375
82.029701	298673.09375
110.024597	7465267.0
111.019798	5560983.0
117.019203	236291.40625
132.029907	410715.09375
132.848694	179424.90625
140.035095	2355804.0
152.035202	4527925.0
153.030502	3574176.0
165.626099	179377.5
182.045898	917584.375
200.056595	43399432.0
201.287506	351063.5
202.873901	355304.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124713
PEPMASS=251.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=33517 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124713
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124713
SCANS=5102
59.013802	116341.296875
65.014603	162296.09375
65.998398	206437.59375
72.854202	91631.882812
82.041	174358.203125
82.0457	74912.4375
91.0299	327990.90625
92.0252	4223952.0
92.032501	464647.09375
92.9991	84484.570312
101.254402	71645.242188
108.020203	2003816.0
118.041	1073837.0
125.645897	66060.40625
126.030701	3564002.0
126.042198	267914.1875
134.023407	422514.09375
135.031097	42808880.0
135.043793	2739393.0
135.049301	1460483.0
161.046799	4588880.0
161.063293	246570.796875
173.498001	422987.6875
202.101593	236.220001
251.078705	16487010.0
251.125107	430979.5
259.564697	72380.34375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124714
PEPMASS=251.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=33517 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124714
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124714
SCANS=5103
54.578701	70781.359375
59.013599	263183.40625
59.0168	101604.796875
65.014297	244023.90625
65.998703	162978.796875
72.955597	75938.859375
82.041298	138539.703125
91.029999	291965.0
92.0252	4204258.0
92.032501	460449.59375
108.020203	1967443.0
109.609398	82259.5
118.041	1457239.0
118.051399	118567.296875
126.0308	3922207.0
134.023407	546691.3125
135.031097	51904712.0
135.043793	3320103.0
135.049301	1771734.0
147.030304	117638.398438
161.046799	5794496.0
202.101303	210.179993
202.187698	87186.09375
251.078705	17141300.0
251.110794	523875.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124715
PEPMASS=251.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=33517 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124715
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124715
SCANS=5104
59.013901	135109.5
65.014297	191995.703125
65.0177	71494.703125
65.815598	65447.480469
65.998596	149718.703125
82.041	119127.898438
90.885902	68476.773438
91.029999	197493.09375
92.0252	3531771.0
92.032501	348312.6875
108.020203	1656719.0
118.041	1105420.0
126.0308	3320785.0
126.042397	252967.90625
126.047203	78896.359375
127.555397	69539.40625
130.865204	76105.15625
134.023605	494825.5
135.031097	39405040.0
135.043793	2499968.0
135.049301	1399147.0
161.046799	4576091.0
161.0634	230818.09375
161.070694	121475.398438
251.078705	13328310.0
251.125305	350902.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124716
PEPMASS=251.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=33517 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124716
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124716
SCANS=5105
57.654301	72506.898438
58.190601	74267.023438
59.014	160263.796875
65.014801	122896.101562
65.998802	85584.296875
67.085403	82480.710938
81.0588	82248.929688
82.040604	88608.476562
91.030403	180199.59375
92.0252	2820990.0
92.032501	316612.8125
108.020203	1437727.0
118.040802	770633.125
126.030701	2654511.0
134.023407	389675.5
135.031097	32249550.0
135.043793	2115458.0
135.049301	1045691.0
161.046799	3766384.0
173.518799	391252.1875
251.078598	12159860.0
251.124802	304627.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124717
PEPMASS=251.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=33517 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124717
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124717
SCANS=5106
59.013901	70145.507812
60.8979	56512.96875
64.429001	67152.632812
65.014603	90759.257812
67.649902	57377.75
81.653099	59036.390625
91.030602	81257.242188
92.0252	1665595.0
92.032303	161074.796875
95.105103	58903.148438
101.452003	65680.03125
107.154503	66991.929688
108.020103	863455.8125
114.638397	68108.398438
118.040901	511147.1875
126.030701	1536194.0
134.0233	298838.90625
135.031097	20315960.0
135.043793	1341876.0
135.049301	673878.375
161.046707	2410294.0
173.494904	116099.101562
202.101395	236.440002
251.078598	6972409.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124718
PEPMASS=251.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=33517 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124718
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124718
SCANS=5107
59.013699	656131.125
65.014297	454421.3125
65.998398	493979.40625
76.686699	153540.296875
80.025398	198845.59375
82.0411	197727.203125
88.010902	140547.59375
91.0299	477555.59375
92.025299	9908105.0
108.020401	6705790.0
118.040901	2559105.0
126.030899	5056620.0
133.016998	177617.90625
134.023605	1115693.0
135.031204	89943024.0
136.034195	490068.8125
138.121902	157300.90625
161.047104	9601904.0
197.403198	163733.296875
201.070908	205865.59375
201.289505	364160.6875
202.872299	331775.09375
251.078506	35801800.0
252.081696	414397.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124719
PEPMASS=251.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=33517 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124719
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124719
SCANS=5108
58.177101	165665.203125
59.013699	541594.8125
65.014503	358223.8125
65.998497	401515.3125
78.806297	168210.40625
80.0252	202011.40625
82.040901	193225.59375
87.0158	152074.09375
91.029999	640505.8125
92.025299	9493822.0
108.020302	6371522.0
115.372101	173756.796875
118.041	2395715.0
126.030899	5682396.0
134.023407	1006904.0
135.031204	96269776.0
136.034393	574192.5
161.046997	10515840.0
201.070007	208000.703125
201.291595	454130.40625
202.870499	497057.40625
233.0672	203073.09375
251.0784	42678800.0
252.082108	518729.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124720
PEPMASS=251.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=33517 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124720
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124720
SCANS=5109
59.013699	671518.3125
62.854198	132568.59375
64.085197	142852.09375
65.014503	406019.0
65.998299	311284.40625
74.9795	133476.09375
79.349899	137627.5
82.0411	271972.8125
84.831497	145468.40625
91.0299	664434.625
92.025299	9200956.0
108.020302	7115566.0
118.041	2812342.0
126.030899	5426371.0
134.023499	1217925.0
135.031204	97562960.0
136.034607	634180.125
147.031403	199719.796875
161.046997	10292410.0
166.7034	145181.203125
173.507095	205289.90625
201.070404	206549.5
233.066895	224567.09375
251.0784	41473328.0
252.080795	504110.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124721
PEPMASS=251.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=33517 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124721
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124721
SCANS=5110
56.852299	138826.90625
59.013599	491002.09375
65.014297	312626.5
65.998596	337231.8125
82.040604	261561.5
84.649101	144714.203125
91.0299	727554.0
92.0252	7833941.0
108.020302	5450790.0
118.041	2362343.0
126.020401	223689.703125
126.030899	4649416.0
134.023407	930724.8125
134.600204	225664.296875
135.031204	87150888.0
135.4646	159175.59375
136.034607	406674.59375
161.046906	8592446.0
201.288696	554513.125
202.873795	542139.6875
251.078598	35649220.0
252.080795	440358.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124722
PEPMASS=251.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=33517 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124722
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124722
SCANS=5111
59.013699	563994.125
65.014397	410605.59375
65.998596	316428.5
82.041	145588.796875
91.029999	498224.5
92.025299	8017958.0
108.020302	6154087.0
118.040901	2734403.0
126.030899	4790951.0
126.041901	170903.796875
133.0168	157732.296875
134.023605	914014.625
134.600204	214696.09375
135.031204	81111184.0
135.464706	157998.203125
136.035095	316159.90625
161.046997	8737964.0
173.481903	236344.5
174.3983	137096.703125
201.289993	372094.8125
202.871597	354268.6875
233.067596	150248.09375
249.063797	162769.0
251.0784	35232752.0
252.081696	496678.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124723
PEPMASS=251.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=33517 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124723
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124723
SCANS=5112
68.325798	142369.09375
92.0252	536796.6875
108.020203	203531.40625
134.599594	278833.3125
135.031204	92234200.0
135.464706	219744.796875
136.0345	654921.375
161.046906	5196378.0
170.841293	134206.5
185.493896	152644.5
195.942093	186356.0
201.071106	293851.5
201.2892	868802.125
202.873001	837718.3125
233.067993	1041582.0
251.078506	234359.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124724
PEPMASS=251.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=33517 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124724
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124724
SCANS=5113
67.180901	107215.0
85.227303	105601.5
92.0252	531121.625
105.2089	120117.5
108.020401	142530.59375
135.031097	96874488.0
136.034103	627701.125
161.046997	5531994.0
190.241699	118212.796875
201.072006	273282.1875
203.056702	203739.796875
221.066803	229911.296875
233.067795	923331.875
251.079697	211277.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124725
PEPMASS=251.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=33517 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124725
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124725
SCANS=5114
69.854599	124722.796875
77.191498	106187.0
92.025597	459116.5
135.031296	94256648.0
136.0345	472527.3125
161.047104	5252681.0
201.070694	206127.703125
201.287704	120975.703125
202.876297	168578.09375
221.069	133629.203125
233.067505	1032441.0
251.079102	226391.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124726
PEPMASS=251.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=33517 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124726
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124726
SCANS=5115
92.025398	424970.5
114.790199	124902.703125
135.031204	93172568.0
136.0345	576888.875
161.046997	4854249.0
168.442596	144481.203125
201.291	213228.203125
221.069305	157345.0
233.067902	1084426.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124727
PEPMASS=251.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=33517 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(c(n1)O)ncn2[C@H]3C[C@@H]([C@H](O3)CO)O
INCHI=InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
INCHIAUX=VGONTNSXDCQUGY-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124727
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124727
SCANS=5116
67.387001	115034.296875
83.885201	101395.898438
92.025299	405780.6875
134.599899	167896.59375
135.031204	75926840.0
135.464905	125678.398438
136.034607	414302.40625
142.647598	112389.101562
161.047104	4094477.0
201.070801	204614.296875
201.2892	332859.8125
202.872498	343781.3125
221.066299	131964.796875
233.067902	956848.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124728
PEPMASS=225.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=.alpha.-D-Glucopyranose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
INCHIAUX=WQZGKKKJIJFFOK-DVKNGEFBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124728
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124728
SCANS=5117
55.0187	86366.148438
55.021999	14569.910156
56.998199	14767.240234
57.034401	86470.617188
57.037899	17037.919922
58.005798	18857.539062
58.382	9032.509766
59.009998	235252.796875
59.013599	6202250.0
59.017399	1210693.0
59.019299	238705.40625
70.487999	8205.179688
71.008797	95321.34375
71.013603	2664417.0
71.0186	406502.40625
71.021004	103071.296875
72.993202	10230.879883
73.029297	62792.621094
83.013702	90330.859375
83.019699	10120.650391
84.021797	16687.019531
85.029198	369792.6875
85.035797	48901.359375
87.0084	50711.980469
89.0242	1857852.0
89.031097	210268.203125
89.034302	66222.460938
95.013603	219787.5
97.0299	12688.169922
99.008598	9923.099609
101.0242	1213216.0
101.032501	116242.101562
101.036301	39969.25
113.0243	860298.625
113.034103	67421.882812
115.982803	7770.069824
119.034798	702712.3125
119.050301	25695.300781
125.024597	19083.320312
131.034805	95312.390625
137.982605	8520.290039
139.404099	8430.669922
143.034897	165947.09375
146.224701	16397.699219
149.045197	52777.929688
161.045395	90786.023438
163.740097	8394.589844
179.056107	196304.40625
213.355698	8892.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124729
PEPMASS=225.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=.alpha.-D-Glucopyranose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
INCHIAUX=WQZGKKKJIJFFOK-DVKNGEFBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124729
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124729
SCANS=5118
55.0187	47786.628906
56.998299	11564.320312
57.034302	64608.171875
59.009998	151416.0
59.013599	3867255.0
59.017399	755467.3125
59.019299	140317.796875
61.017899	27151.050781
71.008797	65549.28125
71.013603	1651793.0
71.0186	256205.203125
71.021004	57201.789062
73.029198	32277.800781
83.013603	56998.109375
85.029198	217554.40625
85.035698	25248.490234
87.0084	29590.130859
89.024101	1149165.0
89.031097	128683.296875
89.034302	42370.640625
95.013603	145513.59375
95.021202	17859.080078
99.008904	10251.860352
101.024101	709697.5
101.032501	63000.300781
113.0243	535776.1875
113.034203	45334.640625
117.772301	8782.669922
119.034798	483230.6875
119.045502	36467.03125
125.0243	14572.040039
129.019104	14002.330078
131.024307	23180.630859
131.034897	51387.109375
139.210007	8055.830078
143.034897	94774.882812
149.045502	26353.320312
161.045395	49229.851562
177.040695	34358.601562
178.045502	9926.519531
179.044403	92256.296875
179.057007	73572.476562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124730
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=.alpha.-D-Glucopyranose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
INCHIAUX=WQZGKKKJIJFFOK-DVKNGEFBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124730
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124730
SCANS=5119
51.023998	8440.849609
55.0187	86372.4375
55.587002	7550.189941
56.997898	26671.029297
57.034401	48499.308594
59.013599	4606073.0
71.013702	1331203.0
71.0177	10934.290039
71.0186	12572.799805
73.029099	22286.660156
83.013702	30819.720703
84.021698	12173.839844
85.024101	13491.110352
85.029297	187665.5
87.008598	12347.44043
89.0243	773800.8125
95.013603	82374.28125
101.0242	237384.796875
106.097801	8329.139648
113.0243	200224.59375
116.632599	8421.490234
119.034798	135049.40625
160.991104	15185.980469
179.057495	33968.109375
179.700607	8375.450195
201.072006	9619.980469
201.291107	15093.80957
202.870102	12540.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124731
PEPMASS=343.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maltitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O
INCHI=InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1
INCHIAUX=VQHSOMBJVWLPSR-WUJBLJFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124731
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124731
SCANS=5120
55.018902	18316.539062
55.0215	9277.55957
57.034599	18795.650391
57.0373	10373.55957
59.009998	48755.078125
59.013599	1241208.0
59.017399	242222.59375
59.019299	42750.539062
60.032501	8086.950195
71.013603	550955.375
71.0186	86544.46875
73.029198	55845.949219
83.014	19384.199219
85.029297	86370.257812
85.0355	9876.049805
87.008904	18691.279297
89.0242	549221.8125
89.031097	64335.300781
95.013603	45402.628906
101.0242	333971.5
101.032501	36543.789062
101.317001	8137.919922
107.035202	8594.929688
113.0243	224951.296875
113.033997	19139.849609
119.034798	253783.40625
121.834297	8251.049805
125.024803	9439.330078
131.034805	35171.878906
143.034897	96065.382812
146.236099	10928.040039
149.046494	14593.759766
161.045502	92465.8125
163.061005	23948.560547
178.243896	8008.529785
179.056	266077.3125
179.075302	12018.860352
181.073105	17545.810547
202.101501	278.420013
343.124603	218168.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124732
PEPMASS=343.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maltitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O
INCHI=InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1
INCHIAUX=VQHSOMBJVWLPSR-WUJBLJFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124732
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124732
SCANS=5121
52.6973	9999.519531
55.019001	9421.05957
59.013599	539159.625
59.017399	103076.101562
59.912701	8148.870117
62.050301	8445.790039
71.013603	235451.90625
71.018501	38021.269531
73.029701	16527.589844
76.959099	9355.980469
83.013901	13112.349609
84.701302	7394.870117
85.029198	30648.099609
87.008698	15016.379883
89.024101	230887.203125
89.034599	11603.030273
92.209602	9667.400391
95.013702	19894.929688
101.024101	126733.101562
113.0243	112116.101562
119.034798	103239.203125
124.532501	7237.680176
126.7827	7224.180176
131.035706	13097.759766
143.035095	36637.230469
144.813095	7794.529785
145.297195	7890.049805
146.224304	10039.019531
161.0457	31819.890625
163.061401	13326.099609
173.499496	15549.849609
179.056	132885.203125
179.074493	8987.620117
343.124512	95349.476562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124733
PEPMASS=343.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maltitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O
INCHI=InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1
INCHIAUX=VQHSOMBJVWLPSR-WUJBLJFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124733
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124733
SCANS=5122
59.013599	140053.90625
59.0173	21769.210938
65.645599	7437.899902
71.013603	67223.65625
85.0298	9936.230469
89.024101	59210.699219
95.014397	12372.799805
96.600304	7349.470215
101.0242	36815.070312
113.024002	27356.550781
113.031898	7979.899902
119.034599	25393.519531
143.035294	11356.740234
161.045898	14304.660156
179.056	41647.730469
343.126312	19545.119141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124734
PEPMASS=343.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maltitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O
INCHI=InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1
INCHIAUX=VQHSOMBJVWLPSR-WUJBLJFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124734
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124734
SCANS=5123
55.018799	145276.90625
57.0345	130399.398438
59.013699	11184450.0
60.016899	92247.046875
67.917397	63442.351562
68.031303	57732.449219
71.013702	4291078.0
73.029404	380749.40625
82.537498	56497.460938
83.013603	141733.796875
85.029297	783419.8125
85.086403	53895.5
87.008499	232720.5
89.0243	7936049.0
89.180702	55637.488281
90.027496	72988.023438
95.013603	242266.59375
97.028702	73624.226562
101.0243	2924275.0
103.0401	181212.0
105.059097	59179.929688
113.024399	2133531.0
115.040199	125248.703125
119.034798	3067175.0
120.039001	61192.410156
125.0243	91586.859375
131.035095	389510.8125
143.034805	643357.5
149.045593	334179.6875
161.0457	828569.0
163.061707	172597.296875
173.484802	121954.398438
179.056	4376640.0
180.057404	65890.140625
181.071899	200296.5
201.071701	69670.976562
201.288605	115434.703125
202.874603	123504.101562
211.145599	83076.640625
253.710297	62562.339844
296.881592	68432.632812
343.124786	2664028.0
344.128204	160823.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124735
PEPMASS=343.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maltitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O
INCHI=InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1
INCHIAUX=VQHSOMBJVWLPSR-WUJBLJFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124735
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124735
SCANS=5124
55.0187	171144.09375
57.034302	110605.601562
59.013599	15044630.0
60.017101	136657.40625
66.044098	75508.046875
69.034302	94423.78125
71.013603	5579103.0
73.029297	545249.625
83.013496	255038.203125
85.029198	1206938.0
87.008598	231540.203125
89.0242	9791159.0
90.027397	106401.0
92.196198	78536.773438
95.013603	301519.5
97.029099	76109.789062
101.0242	3733440.0
102.027298	90496.59375
103.039803	166786.5
112.3106	83386.007812
113.0159	151741.296875
113.0243	2578361.0
114.027496	91022.859375
115.0401	87695.320312
119.034798	3753773.0
125.385803	69825.273438
131.034805	440530.1875
142.576294	67367.921875
143.034607	776292.0
149.0457	322405.6875
161.045593	1040044.0
163.061295	216763.796875
177.5755	75763.429688
179.056	4618742.0
179.184006	81106.046875
180.060303	129223.203125
181.071899	298869.8125
306.392212	68577.492188
343.077698	163836.40625
343.125092	3092536.0
344.128693	242641.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124736
PEPMASS=343.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maltitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O
INCHI=InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1
INCHIAUX=VQHSOMBJVWLPSR-WUJBLJFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124736
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124736
SCANS=5125
55.0187	267298.09375
57.034599	136906.203125
59.013699	13159940.0
60.0172	183917.40625
60.897099	110805.703125
71.013702	4765107.0
73.029404	535550.125
83.013802	261766.703125
85.029297	921494.875
87.008499	121736.101562
89.0243	10208460.0
90.027397	133260.09375
95.013397	178864.296875
95.478104	108239.0
101.0243	3624291.0
103.040001	191168.0
113.024498	2426678.0
119.034897	4118866.0
131.034897	415222.40625
143.034805	878884.3125
149.045303	356141.6875
161.0457	1119007.0
163.0616	125359.0
179.056	5060599.0
179.073898	253468.5
181.072296	292042.09375
189.447693	108852.5
201.071793	138328.59375
201.288498	390072.1875
202.873398	377358.59375
331.902008	147277.59375
343.124603	3969641.0
344.127106	148328.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124737
PEPMASS=343.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maltitol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O
INCHI=InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1
INCHIAUX=VQHSOMBJVWLPSR-WUJBLJFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124737
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124737
SCANS=5126
59.013599	8379705.0
71.013603	3390955.0
71.018097	82712.132812
72.0168	97469.609375
73.029198	297243.3125
82.820503	90033.390625
85.029297	665671.3125
89.0242	6180915.0
95.013496	305664.3125
100.3451	94030.257812
101.0242	2159853.0
113.0243	1605787.0
119.034798	2579395.0
119.044701	93949.507812
119.126701	83059.867188
131.035294	242283.09375
143.034897	531190.375
149.045807	172470.59375
161.045502	725646.8125
163.062195	104114.398438
179.056	3403896.0
180.059097	136634.5
201.289398	190004.5
202.873093	194660.09375
298.337189	105150.898438
329.326508	108523.703125
343.125214	2114185.0
344.132996	183940.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124738
PEPMASS=343.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maltitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O
INCHI=InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1
INCHIAUX=VQHSOMBJVWLPSR-WUJBLJFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124738
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124738
SCANS=5127
89.0242	439572.8125
95.013702	20853.390625
101.024101	592810.5
102.028503	7493.669922
103.039902	6671.180176
113.0243	999547.375
114.027702	22688.279297
115.039597	29158.949219
117.416603	6880.609863
119.034798	625925.625
120.038597	8547.330078
120.301399	6079.669922
125.024399	98715.726562
131.025406	18682.009766
131.034897	293634.90625
143.034805	1028468.0
144.038193	21627.279297
145.050507	12593.049805
149.033905	12273.320312
149.045395	177380.5
161.045593	1028988.0
162.049194	20839.509766
163.048599	12359.360352
163.061295	155074.203125
169.051102	21454.589844
173.485901	8692.80957
178.399002	15598.169922
179.056107	5310050.0
180.059692	87061.453125
181.071899	99292.757812
199.751007	10128.379883
201.290894	39507.738281
202.871002	37848.289062
205.071701	13789.459961
223.082703	12534.240234
235.0811	14090.679688
247.082596	10480.379883
253.092697	21906.919922
283.104004	251379.59375
344.64621	9640.780273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124739
PEPMASS=343.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Maltitol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O
INCHI=InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1
INCHIAUX=VQHSOMBJVWLPSR-WUJBLJFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124739
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124739
SCANS=5128
89.018799	49231.96875
89.024101	837686.5
95.013199	31666.210938
96.6409	38598.769531
101.024101	1082333.0
109.113297	32984.640625
109.898201	35446.800781
113.015999	104068.203125
113.0242	1746962.0
114.027298	43381.140625
115.039001	35952.539062
119.034698	1044312.0
120.038696	48073.359375
125.0242	187608.90625
131.034805	508470.59375
143.034698	1764804.0
149.045502	355913.59375
150.219406	45106.511719
161.045593	2046309.0
163.061401	296805.6875
179.056	10403090.0
179.244202	51653.589844
179.908493	48776.800781
180.059601	207663.0
181.071503	121395.0
201.071503	88162.976562
201.2901	252360.703125
202.871704	237364.90625
283.104004	479925.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124740
PEPMASS=387.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Melibiose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1
INCHIAUX=DLRVVLDZNNYCBX-ZZFZYMBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124740
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124740
SCANS=5129
50.3223	43635.761719
55.018799	81837.320312
57.034401	85060.273438
59.009998	252323.40625
59.013599	7361274.0
59.017399	1387943.0
59.019299	300443.40625
69.0345	46979.429688
71.013603	4302833.0
71.0186	645447.6875
71.021004	175380.296875
73.029198	601923.5
73.034302	78995.476562
83.013603	153759.296875
85.029198	631792.3125
85.0355	54129.570312
87.008499	249799.703125
87.0448	84228.132812
89.024101	4278528.0
89.031097	477228.3125
89.034302	172610.09375
90.028397	41106.339844
95.013603	328599.40625
97.029198	127615.5
97.0355	40446.789062
99.009102	58152.628906
99.045197	51446.460938
101.024101	3572820.0
101.032501	321928.1875
101.036301	135317.40625
103.624901	33296.640625
113.0243	1915143.0
113.033897	154906.59375
115.040298	40128.910156
116.354897	30897.619141
119.034698	815912.3125
125.024101	207466.796875
129.672897	37544.578125
131.034805	388871.09375
143.034897	848988.375
143.048599	52476.609375
149.045197	237907.59375
161.045502	1217112.0
161.0616	59338.949219
179.056	4765952.0
179.075607	205818.0
179.083298	165384.796875
180.060196	41798.621094
221.066803	3131788.0
221.093307	104943.601562
221.103699	89711.5625
222.071198	47723.75
281.089508	56144.300781
323.101013	43806.488281
341.109192	133965.703125
345.511902	36348.628906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124741
PEPMASS=387.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Melibiose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1
INCHIAUX=DLRVVLDZNNYCBX-ZZFZYMBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124741
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124741
SCANS=5130
55.0187	66879.351562
55.0219	15116.910156
56.612801	8853.769531
56.9981	12918.900391
57.034302	46734.519531
58.005901	10229.980469
59.009998	127558.601562
59.013599	3325059.0
59.0173	663761.375
59.019299	126028.296875
60.017399	8291.410156
60.302799	8285.889648
69.034599	18664.349609
71.008797	76905.882812
71.013603	1993106.0
71.018501	315859.1875
71.021004	77488.09375
72.017097	11029.580078
72.993202	14755.110352
73.029198	280111.1875
73.034401	41203.160156
75.008698	21409.980469
80.193802	8895.089844
81.034599	15336.419922
83.013603	109652.203125
83.0196	11640.429688
85.029198	282968.8125
85.035698	38189.949219
87.008499	145183.5
87.0448	25217.849609
89.024101	2191828.0
89.030998	253999.90625
89.034203	83780.226562
90.027802	10286.290039
95.013603	161320.203125
95.021202	18756.029297
97.029198	60693.769531
99.008797	12951.040039
99.045303	17117.980469
101.024101	1873717.0
101.032402	188846.40625
101.036201	62983.480469
102.028099	17285.710938
107.034897	24316.570312
109.029602	11116.530273
113.0242	954135.375
113.034103	80439.023438
113.038498	33391.539062
115.040298	18914.539062
119.034698	504711.0
119.045403	41817.460938
125.0242	91826.453125
131.034698	216713.59375
141.104797	7672.580078
143.034805	446430.8125
143.048706	25523.099609
149.045197	108698.5
161.045395	629897.125
161.061996	33313.050781
162.048599	8426.889648
179.055893	2388064.0
179.0755	107812.0
179.083099	76444.710938
180.060593	15111.480469
203.057495	9527.349609
205.583801	8172.350098
221.066696	1402797.0
221.093094	46332.839844
221.104202	38935.089844
222.070496	21687.199219
281.088593	16850.320312
305.089813	10301.150391
323.098785	31156.470703
341.109314	68873.671875
363.075989	8724.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124742
PEPMASS=387.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Melibiose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1
INCHIAUX=DLRVVLDZNNYCBX-ZZFZYMBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124742
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124742
SCANS=5131
101.0242	298589.59375
109.706497	18524.419922
112.293297	21500.009766
113.024498	62123.71875
119.0355	104015.601562
120.851303	19752.839844
131.035599	23781.529297
143.035095	140887.90625
161.045395	572787.625
179.056	2827323.0
179.0755	146651.0
179.083496	101338.203125
202.101807	655.219971
205.262695	29002.910156
205.869904	26298.160156
221.067001	210639.5
251.077103	98453.59375
269.087494	44191.710938
281.087891	402328.1875
311.098602	107776.601562
323.098511	1072102.0
341.109314	16339700.0
342.11261	207918.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124743
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Melibiose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1
INCHIAUX=DLRVVLDZNNYCBX-ZZFZYMBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124743
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124743
SCANS=5132
55.018799	40026.449219
57.034599	19436.259766
59.013699	1486855.0
60.017101	11192.410156
69.0345	9470.150391
71.013702	746294.8125
71.4468	7535.589844
73.029404	107095.101562
75.008499	9941.879883
78.777901	7856.259766
83.013802	48273.449219
85.029404	110117.101562
85.038399	7605.5
85.722397	7081.959961
87.008499	42456.511719
89.0243	1346498.0
90.027901	16872.669922
95.013496	25919.970703
97.029503	14252.599609
101.0243	616998.0
102.027496	14505.410156
109.7771	8343.69043
113.0159	18636.789062
113.024399	305543.5
115.638496	7535.779785
119.034897	254814.0
125.0243	16712.320312
126.129501	9321.860352
131.034805	65927.59375
143.034805	72989.59375
149.045395	49404.5
161.045593	155442.296875
173.485397	10360.030273
179.056	457267.0
180.061493	10187.080078
201.070694	16152.30957
216.989502	13064.530273
221.066498	492766.90625
222.069199	16946.029297
284.9104	10420.269531
337.09259	10036.990234
341.202698	13025.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124744
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Melibiose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1
INCHIAUX=DLRVVLDZNNYCBX-ZZFZYMBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124744
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124744
SCANS=5133
54.6516	8505.490234
55.0187	46356.550781
56.3325	8553.089844
57.034302	24203.390625
59.013599	1448437.0
60.017101	12354.450195
62.2379	8776.799805
63.656399	9583.919922
71.013603	743847.1875
73.029297	105828.898438
82.074203	8377.80957
83.013603	40787.421875
85.029198	113502.203125
87.0084	41971.570312
89.0242	1401016.0
90.027702	19642.230469
95.013397	46909.050781
97.028999	16999.050781
101.0242	650549.375
102.027397	9526.179688
105.263901	7904.669922
113.0243	332850.5
114.027702	11305.75
119.034798	255838.59375
125.0242	20431.119141
131.035004	57887.519531
143.034805	92307.703125
149.0457	42569.980469
154.738007	8565.820312
161.0457	160239.5
173.486801	8731.719727
179.056	506211.8125
191.827194	9611.30957
201.072296	13130.019531
202.872406	9000.919922
221.066605	489098.8125
222.071304	15051.570312
232.7556	9030.040039
341.200714	9094.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124745
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Melibiose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1
INCHIAUX=DLRVVLDZNNYCBX-ZZFZYMBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124745
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124745
SCANS=5134
55.0187	34243.269531
57.0345	17383.919922
59.013599	1346533.0
59.018902	33538.160156
60.017101	9353.55957
69.035004	8391.290039
71.013603	708040.375
72.017197	10068.290039
73.029297	92060.1875
75.008698	9842.870117
83.013603	44242.121094
85.029297	125671.0
87.008499	37798.929688
87.044998	10255.0
89.0242	1222346.0
90.027603	17640.769531
92.733803	8002.430176
95.013496	46281.859375
97.029297	18364.699219
101.0242	613961.0
108.286598	8503.099609
113.0243	302845.59375
119.034897	217266.90625
121.320198	8130.790039
125.024597	22875.929688
125.2836	8115.350098
131.034897	58145.011719
143.034805	77049.421875
149.045197	23164.359375
161.045502	134973.203125
179.056	403388.5
180.060394	11576.370117
194.390701	8344.740234
197.720398	8466.339844
201.072495	9305.089844
201.287598	32245.820312
202.874695	31498.210938
216.990799	9185.919922
221.066605	444607.3125
222.069305	16489.900391
281.250092	11160.139648
341.198914	11847.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124746
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Melibiose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1
INCHIAUX=DLRVVLDZNNYCBX-ZZFZYMBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124746
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124746
SCANS=5135
55.0186	42061.230469
57.0345	14789.179688
59.013599	1021416.0
59.311001	9496.030273
71.013603	493877.3125
72.165901	9326.730469
73.029297	90238.09375
83.013802	30260.919922
85.029297	81972.359375
87.008499	29113.75
89.0242	921985.3125
90.870201	7947.799805
95.013496	21475.369141
97.029099	17743.580078
101.0242	443507.8125
101.313904	8017.330078
102.027496	14536.94043
111.182602	7400.419922
113.024399	212515.09375
119.034798	150078.40625
125.024399	12257.129883
131.034897	35089.710938
143.034897	62473.980469
149.045395	27345.019531
149.448395	9289.790039
161.045502	101019.703125
173.484406	10438.799805
179.039093	16646.830078
179.056	293405.1875
201.069107	14283.349609
216.990906	16776.5
221.066696	318744.1875
222.069397	10091.160156
278.613495	7802.279785
309.621185	8278.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124747
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Melibiose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1
INCHIAUX=DLRVVLDZNNYCBX-ZZFZYMBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124747
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124747
SCANS=5136
89.024101	10294.230469
98.452499	5124.790039
101.0242	45873.421875
107.258202	5842.959961
113.024399	13757.469727
119.0345	11422.849609
143.034302	15191.410156
161.045395	57781.351562
179.056	333883.59375
180.059998	11880.05957
201.070602	11473.469727
201.290207	10290.110352
202.871597	9017.900391
221.066696	126104.0
231.294601	7992.910156
257.004913	9176.44043
281.088409	50585.339844
311.099701	22752.880859
323.099304	109683.0
341.197906	22374.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124748
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Melibiose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1
INCHIAUX=DLRVVLDZNNYCBX-ZZFZYMBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124748
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124748
SCANS=5137
89.0242	32310.460938
101.0242	132470.0
103.361099	5085.029785
113.024399	22462.029297
114.0019	5056.970215
118.723503	5238.060059
119.034798	25384.910156
131.034897	15271.549805
143.034805	62652.890625
144.074402	6336.27002
149.046707	7301.970215
150.916199	6062.939941
161.0457	172995.90625
162.321503	6642.859863
168.036499	6521.069824
173.748398	7181.209961
179.056107	1033428.0
180.059402	35564.910156
201.071304	9794.349609
201.290207	25925.869141
202.872101	27292.689453
221.066696	415763.3125
222.070999	14546.959961
253.189804	8874.580078
268.934204	7211.72998
281.0578	10471.610352
281.088196	142831.796875
286.569702	8188.129883
305.087891	22349.789062
311.098785	77206.617188
320.999207	11638.05957
323.099304	315897.09375
324.103394	16632.050781
341.19931	21457.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124749
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Melibiose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1
INCHIAUX=DLRVVLDZNNYCBX-ZZFZYMBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124749
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124749
SCANS=5138
89.0242	28184.669922
89.029404	4727.040039
101.024101	127846.796875
113.0242	23113.839844
119.035004	23325.230469
126.697304	6614.279785
131.035202	14995.80957
136.397507	7807.839844
143.034698	55556.230469
149.046204	8717.099609
161.0457	154931.90625
167.165894	6992.359863
173.488403	11961.740234
178.751007	8463.709961
179.056107	973849.375
180.058807	18804.099609
201.072006	12914.599609
201.287903	29462.669922
202.874207	34050.648438
221.066696	368168.40625
222.070297	16261.419922
257.003601	10399.75
281.088287	149051.296875
299.907898	8746.030273
305.087708	9949.139648
311.098999	68094.023438
323.099304	283489.09375
341.1987	24805.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124750
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Melibiose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1
INCHIAUX=DLRVVLDZNNYCBX-ZZFZYMBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124750
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124750
SCANS=5139
89.023697	6010.540039
101.023903	29445.050781
104.058197	5567.410156
108.481499	4999.120117
108.865196	6012.47998
113.0243	8764.889648
119.035004	8587.019531
143.034607	9891.69043
151.877304	7669.180176
161.045303	46478.128906
179.055893	236315.0
201.071899	12571.099609
201.2892	44254.339844
202.872803	46985.929688
221.066605	112153.203125
281.088989	35758.828125
311.098389	11948.650391
323.099915	83203.453125
341.19931	24428.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124751
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-)-beta-Hydroxybutyric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CC(=O)O)O
INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
INCHIAUX=WHBMMWSBFZVSSR-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124751
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124751
SCANS=5140
57.034302	31219.730469
58.940601	3389.060059
59.009998	84801.570312
59.013599	2401342.0
59.0173	459031.40625
59.019199	100095.101562
102.557602	3347.820068
103.039703	544809.375
103.048401	49440.53125
103.0522	19395.589844
117.226799	3134.810059
126.811699	3570.23999
128.479294	3966.949951
148.290604	3699.01001
166.337402	3881.300049
170.961899	3488.419922
173.517502	7213.290039
177.320999	3297.22998
202.101303	216.289993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124752
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-)-beta-Hydroxybutyric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CC(=O)O)O
INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
INCHIAUX=WHBMMWSBFZVSSR-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124752
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124752
SCANS=5141
57.034302	26569.800781
59.009998	89913.59375
59.013599	2388326.0
59.017399	454259.6875
59.019299	91076.65625
59.749001	3753.800049
60.205502	3482.97998
103.039803	536325.3125
103.0485	49072.648438
103.0522	17162.859375
119.895897	3531.959961
129.866592	3731.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124753
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-)-beta-Hydroxybutyric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CC(=O)O)O
INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
INCHIAUX=WHBMMWSBFZVSSR-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124753
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124753
SCANS=5142
57.034302	27029.509766
57.0378	5928.330078
59.009998	75095.15625
59.013599	2030976.0
59.017399	391274.5
59.019299	79740.703125
79.598396	3304.709961
103.039803	458221.8125
103.0485	42025.121094
103.052498	15160.049805
106.905403	3766.399902
110.053802	3672.929932
113.125099	3301.75
181.470505	3316.610107
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124754
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-)-beta-Hydroxybutyric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CC(=O)O)O
INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
INCHIAUX=WHBMMWSBFZVSSR-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124754
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124754
SCANS=5143
50.329399	3306.379883
53.870899	3757.590088
57.034302	26716.220703
59.009998	77095.34375
59.013599	1971481.0
59.017399	380030.8125
59.019299	75735.882812
60.992699	4108.649902
69.140701	3446.639893
78.539497	3685.919922
102.976097	4433.669922
103.039803	442357.40625
103.048401	41493.109375
103.052498	15545.669922
146.236298	5095.290039
184.0802	3469.850098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124755
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-)-beta-Hydroxybutyric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CC(=O)O)O
INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
INCHIAUX=WHBMMWSBFZVSSR-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124755
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124755
SCANS=5144
50.126801	3278.51001
57.034302	23357.390625
59.009998	65204.558594
59.013599	1915635.0
59.017399	363117.0
59.019299	76717.132812
72.459801	3531.899902
97.261002	3419.310059
103.039803	451970.8125
103.0485	40412.359375
103.052299	18108.910156
106.340698	3202.110107
146.216293	5439.660156
146.235703	5221.950195
148.878006	3339.169922
176.321594	3746.610107
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124756
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-)-beta-Hydroxybutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CC(=O)O)O
INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
INCHIAUX=WHBMMWSBFZVSSR-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124756
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124756
SCANS=5145
50.4533	2921.52002
53.862499	3443.310059
57.034698	6648.779785
59.009998	52898.230469
59.013599	1423539.0
59.017399	287571.5
59.019299	58162.828125
67.951797	4065.100098
89.7603	3721.0
123.991302	4343.049805
165.136597	3892.050049
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124757
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-)-beta-Hydroxybutyric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CC(=O)O)O
INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
INCHIAUX=WHBMMWSBFZVSSR-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124757
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124757
SCANS=5146
51.976101	86823.101562
57.034199	493277.6875
58.441399	74661.3125
58.888802	186769.09375
59.0135	81195072.0
59.018799	2871336.0
59.138699	173805.09375
103.039803	12200170.0
177.593307	78980.601562
201.070694	109229.703125
201.288803	285830.09375
201.609299	94566.5
202.873398	272672.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124758
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-)-beta-Hydroxybutyric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CC(=O)O)O
INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
INCHIAUX=WHBMMWSBFZVSSR-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124758
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124758
SCANS=5147
52.530201	91584.328125
57.0341	315837.6875
58.888802	252068.59375
59.0135	81131368.0
59.017101	2676990.0
59.1385	199458.5
61.159599	89582.148438
73.702797	82809.632812
91.216599	91693.710938
103.039703	12284970.0
122.354103	96585.59375
137.745697	86589.523438
201.071106	212758.5
201.289902	410884.3125
202.872299	369825.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124759
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-)-beta-Hydroxybutyric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CC(=O)O)O
INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
INCHIAUX=WHBMMWSBFZVSSR-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124759
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124759
SCANS=5148
57.034401	322608.90625
58.888802	168830.0
59.013699	80969296.0
59.138901	181374.796875
90.421898	104508.796875
103.039902	11663540.0
145.717407	91690.59375
201.070999	155982.0
201.2883	261373.5
202.873703	222753.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124760
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-)-beta-Hydroxybutyric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CC(=O)O)O
INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
INCHIAUX=WHBMMWSBFZVSSR-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124760
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124760
SCANS=5149
50.008701	88684.789062
57.034199	349000.3125
59.0135	61811000.0
59.017101	1925853.0
59.018799	1553020.0
73.788803	93090.382812
103.039803	9395229.0
127.476097	85336.226562
160.983307	95208.6875
201.072296	117407.101562
202.858902	78156.242188
202.880905	79875.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124761
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-)-beta-Hydroxybutyric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CC(=O)O)O
INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
INCHIAUX=WHBMMWSBFZVSSR-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124761
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124761
SCANS=5150
52.119202	70439.0625
53.064301	69010.273438
57.034199	265525.59375
58.903599	58123.019531
59.0135	43203000.0
59.018799	1455210.0
59.138401	135568.5
61.847099	64103.089844
82.461403	68070.476562
92.597603	63813.078125
103.039803	6529121.0
131.219894	61156.519531
201.070206	84622.867188
201.290298	185633.5
202.871902	195485.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124762
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-)-beta-Hydroxybutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CC(=O)O)O
INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
INCHIAUX=WHBMMWSBFZVSSR-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124762
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124762
SCANS=5151
57.034599	36278.179688
59.013599	31447520.0
74.037804	30087.439453
78.206497	34013.519531
111.630302	31788.810547
173.489304	38172.78125
180.666397	36448.109375
201.070297	55118.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124763
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-)-beta-Hydroxybutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CC(=O)O)O
INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
INCHIAUX=WHBMMWSBFZVSSR-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124763
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124763
SCANS=5152
50.208599	67130.148438
57.034199	75790.742188
59.0135	51404500.0
59.016998	1631599.0
59.1385	74904.960938
116.062897	68575.101562
159.058502	63707.550781
201.070404	90592.546875
201.289505	139514.40625
202.872803	110055.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124764
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-)-beta-Hydroxybutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CC(=O)O)O
INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
INCHIAUX=WHBMMWSBFZVSSR-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124764
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124764
SCANS=5153
57.034199	141906.90625
57.219398	106990.101562
58.889	118291.703125
59.0135	55875392.0
59.018799	1566034.0
65.8022	87649.992188
75.0242	93273.046875
201.070801	175913.40625
201.292206	285339.09375
202.870499	282795.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124765
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-)-beta-Hydroxybutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CC(=O)O)O
INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
INCHIAUX=WHBMMWSBFZVSSR-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124765
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124765
SCANS=5154
59.0135	35995832.0
59.018799	963286.625
70.676498	97341.40625
82.570396	90794.84375
90.947304	96812.523438
103.397903	96910.796875
201.291794	235066.703125
202.8703	185084.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124766
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-)-beta-Hydroxybutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CC(=O)O)O
INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
INCHIAUX=WHBMMWSBFZVSSR-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124766
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124766
SCANS=5155
53.452702	48482.601562
57.034199	58490.679688
59.0135	19548630.0
59.018799	563916.125
75.631302	48478.390625
88.777397	51013.339844
120.085403	52742.859375
201.070694	79858.070312
201.288605	67587.226562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124767
PEPMASS=122.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isonicotinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnccc1C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124767
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124767
SCANS=5156
56.686699	10575.320312
122.024597	3032806.0
122.035698	237548.5
122.040298	97956.007812
139.760101	10749.009766
156.399704	10573.549805
173.497894	28712.140625
202.101105	235.309998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124768
PEPMASS=122.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isonicotinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnccc1C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124768
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124768
SCANS=5157
122.024597	3250488.0
122.035599	241062.296875
122.040298	124465.898438
200.961105	34968.300781
202.100906	302.649994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124769
PEPMASS=122.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isonicotinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnccc1C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124769
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124769
SCANS=5158
90.960403	25012.779297
122.024597	2037415.0
122.035599	144989.0
173.519806	44596.671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124770
PEPMASS=122.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isonicotinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnccc1C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124770
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124770
SCANS=5159
52.566502	16309.290039
64.869301	19166.179688
72.786201	18922.599609
122.024498	1438648.0
122.0355	96820.726562
173.523193	29542.220703
186.881195	20240.720703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124771
PEPMASS=122.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isonicotinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnccc1C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124771
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124771
SCANS=5160
61.144299	12849.900391
91.928101	13192.889648
117.449203	12414.030273
122.024498	1127343.0
122.035599	97545.546875
149.537399	14461.259766
161.587799	14554.169922
173.519104	39506.359375
202.101593	285.100006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124772
PEPMASS=122.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isonicotinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnccc1C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124772
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124772
SCANS=5161
58.276199	83867.773438
62.3498	101228.703125
78.034798	2098492.0
81.6549	78173.132812
89.260101	81305.382812
110.251297	83721.09375
112.741302	108055.296875
122.024696	11877990.0
139.763107	96623.328125
201.291504	214838.40625
202.870407	192643.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124773
PEPMASS=122.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isonicotinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnccc1C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124773
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124773
SCANS=5162
72.223198	92315.21875
78.030502	144262.5
78.034599	1966748.0
85.648201	101644.203125
94.452599	102200.601562
96.644501	102653.5
103.188599	126554.5
105.152	110194.5
108.588997	101444.796875
122.024498	11537260.0
131.167099	98714.453125
144.810898	113778.898438
155.421997	100484.203125
196.238205	111218.796875
201.288193	276957.5
202.873703	224957.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124774
PEPMASS=122.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isonicotinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnccc1C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124774
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124774
SCANS=5163
50.668098	99496.039062
51.665798	107688.0
63.748798	106000.0
66.734901	126592.0
71.939796	107558.101562
78.030403	145494.796875
78.034599	1895209.0
122.024498	11252990.0
191.518494	119327.101562
201.070297	146746.203125
201.287292	152630.0
202.875504	160603.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124775
PEPMASS=122.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isonicotinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnccc1C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124775
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124775
SCANS=5164
51.362801	96090.546875
53.541901	116078.898438
57.018002	103947.398438
78.034599	1982607.0
80.693703	90154.476562
122.024498	9078144.0
124.387497	116221.203125
130.832397	109390.203125
201.070602	206014.296875
201.291107	222562.90625
202.871597	261912.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124776
PEPMASS=122.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isonicotinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cnccc1C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124776
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124776
SCANS=5165
52.041698	90295.921875
62.655499	91858.03125
71.421997	97236.429688
74.340202	94450.210938
78.034798	1643612.0
79.0998	94478.382812
83.994698	94634.453125
122.024696	8833129.0
201.070694	201523.90625
201.291504	277002.8125
202.870499	291756.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124777
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124777
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124777
SCANS=5166
53.917999	103943.796875
58.578201	124200.203125
59.013599	1597949.0
59.0173	284781.1875
69.034302	8185668.0
69.039101	1301174.0
71.013603	568643.125
87.0382	2129368.0
87.044899	66809900.0
87.051598	7637568.0
87.054604	2469509.0
100.9338	298204.3125
113.0242	5834023.0
113.033997	468325.09375
116.688698	100563.398438
118.684898	120092.898438
131.034805	22561980.0
131.047104	1479383.0
131.052094	825730.875
149.522003	124020.898438
202.101196	203.759995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124778
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124778
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124778
SCANS=5167
50.277	163572.59375
52.767799	169961.5
59.013599	1462744.0
59.0173	420092.8125
59.028099	153973.40625
59.610901	158574.796875
69.034401	8422307.0
69.039101	1280422.0
71.013702	537475.125
71.017502	215048.5
71.177902	161949.90625
77.549202	157781.59375
87.0382	2283887.0
87.044899	71306448.0
87.051598	8103052.0
87.054604	2492068.0
88.716301	157291.59375
100.9338	378422.5
113.0243	6287983.0
113.034203	536927.3125
131.034897	24133340.0
131.047195	1513596.0
131.0522	893988.625
143.015503	157959.90625
178.029404	189116.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124779
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124779
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124779
SCANS=5168
59.013599	1472484.0
59.1007	202448.90625
60.1954	163580.59375
69.034302	7095689.0
69.039101	1113083.0
69.537903	156694.296875
71.013702	534818.625
71.017601	196843.703125
83.767799	147051.703125
83.7742	232772.703125
87.0382	2016696.0
87.044899	59718420.0
87.051598	7101478.0
87.054703	2063046.0
100.933601	605029.125
112.075897	181151.5
113.0242	4944254.0
123.169601	215811.0
131.034805	20230500.0
131.047104	1317106.0
131.052094	746953.875
135.838303	178786.203125
139.396896	190148.296875
141.432007	195125.703125
156.986603	175983.09375
165.468704	177985.5
173.498093	577372.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124780
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124780
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124780
SCANS=5169
50.117298	123454.703125
53.3866	134852.59375
59.013599	931007.0
69.034302	5168164.0
69.039101	775735.875
69.480003	131118.796875
71.013901	295479.6875
72.056999	140167.90625
72.478798	145182.59375
87.044899	41018640.0
87.051598	4574042.0
87.054604	1525515.0
100.933403	409781.8125
113.0243	3666901.0
131.034805	13641610.0
131.047104	765618.3125
131.052094	550997.3125
142.733002	142629.40625
176.888397	145667.5
189.266205	141621.09375
190.867096	144264.59375
202.101303	211.380005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124781
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124781
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124781
SCANS=5170
56.337101	86280.453125
57.075199	91422.898438
59.013599	304522.1875
61.025398	88540.65625
62.0891	113747.203125
62.258999	96168.132812
69.034401	2501710.0
69.039101	383967.8125
71.014	147747.203125
75.848396	100497.0
87.038101	648102.375
87.044899	21296240.0
87.051598	2537645.0
87.054703	747527.375
100.933403	427531.5
113.0243	1915135.0
131.034897	7171617.0
131.047195	515462.6875
162.2379	90298.09375
173.518707	234443.59375
200.796005	112148.398438
202.101105	225.899994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124782
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124782
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124782
SCANS=5171
56.170601	70951.539062
58.070099	72476.21875
59.0135	2725709.0
62.104198	67266.453125
62.901699	78292.148438
69.034302	13023800.0
69.411201	73102.398438
71.013496	1034134.0
86.821404	148133.203125
87.0448	115579600.0
87.269203	179038.203125
113.0242	11179130.0
131.034805	24446490.0
150.058807	73090.359375
201.072296	105427.898438
201.287994	171560.296875
202.873398	171166.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124783
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124783
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124783
SCANS=5172
50.724998	157590.203125
55.960098	166028.5
59.0135	3900215.0
69.034302	18956370.0
71.013496	1526431.0
86.821602	435924.3125
87.0448	172731808.0
87.268799	457154.90625
100.910896	168433.09375
113.0242	16495370.0
131.034805	35022560.0
201.290298	617468.625
202.872192	619874.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124784
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124784
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124784
SCANS=5173
59.0107	224599.90625
59.0135	3688155.0
61.283001	214828.5
62.906898	221868.09375
63.234001	207659.59375
69.034203	18440380.0
71.013496	1476093.0
72.609901	223589.703125
74.957603	226580.90625
86.821098	339769.3125
87.0448	157832800.0
87.269203	410819.40625
92.132401	229585.703125
113.0242	13974150.0
131.034805	29777370.0
179.541306	292863.90625
201.071106	495058.3125
201.289093	1023329.0
202.872498	842263.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124785
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124785
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124785
SCANS=5174
59.0135	1723712.0
69.034302	10259130.0
71.013397	869616.875
75.5308	257367.796875
87.0448	90498688.0
97.8451	301228.59375
110.254303	310297.8125
113.0242	8507775.0
129.760605	302604.59375
131.034805	18022470.0
144.207504	316506.8125
146.479706	298185.6875
150.5065	330472.40625
202.873596	532036.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124786
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124786
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124786
SCANS=5175
50.435001	130702.703125
59.0135	733521.125
69.034302	3594318.0
71.013397	255108.0
83.437103	128651.601562
87.0448	32738740.0
109.7342	156797.90625
113.0242	2976149.0
131.034897	6578386.0
169.167694	157735.5
201.070404	327080.6875
201.292007	247532.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124787
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124787
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124787
SCANS=5176
53.262199	42991.851562
60.7822	48588.441406
69.034203	1693367.0
86.821404	204714.703125
87.044701	81759824.0
87.268799	224987.09375
90.502602	45340.070312
91.691101	56544.019531
112.327698	45518.910156
112.693604	73832.921875
113.024101	26255230.0
113.356102	88727.40625
162.240295	48906.199219
201.290207	142970.203125
202.872101	162666.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124788
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124788
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124788
SCANS=5177
60.691002	155520.90625
69.034203	2767721.0
86.821899	342909.90625
87.044701	139922304.0
87.268303	200201.40625
87.358299	175983.0
113.0242	43661032.0
118.835098	155867.5
201.072205	223568.703125
201.291397	485808.5
202.870895	373925.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124789
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124789
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124789
SCANS=5178
61.250301	207484.90625
69.034599	442193.40625
71.768501	225993.90625
87.044998	26554640.0
113.024399	8249766.0
201.287994	637886.5
202.873596	582740.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124790
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glutaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124790
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124790
SCANS=5179
50.050098	34711.398438
54.500599	34096.671875
69.034203	112077.398438
82.072899	39113.351562
87.0448	5636034.0
113.0242	1740373.0
139.137894	40957.160156
201.070999	59300.71875
201.291107	128032.296875
202.870697	109940.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124791
PEPMASS=141.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-(Hydroxymethyl)furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1CO)C(=O)O
INCHI=InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
INCHIAUX=PCSKKIUURRTAEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124791
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124791
SCANS=5180
51.023701	141766.09375
51.026699	33198.308594
55.0187	112930.601562
55.021999	24621.310547
58.005798	1030440.0
58.009499	212076.5
65.003304	27345.609375
67.0187	568721.875
67.023201	95483.242188
69.029701	122775.5
69.034302	3884100.0
69.039101	632477.8125
69.041397	150228.203125
79.0187	80283.609375
95.013603	158667.09375
96.021896	33869.519531
97.0214	181409.203125
97.029297	5787570.0
97.037102	604892.3125
97.040604	197418.40625
115.039803	62481.230469
115.048302	27065.800781
127.572601	14405.94043
128.052505	14660.05957
132.484497	18577.919922
141.019196	331408.59375
141.032898	42773.578125
151.152496	18790.369141
160.370895	17726.400391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124792
PEPMASS=141.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-(Hydroxymethyl)furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1CO)C(=O)O
INCHI=InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
INCHIAUX=PCSKKIUURRTAEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124792
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124792
SCANS=5181
51.023701	281511.3125
51.026798	91387.726562
55.0187	190734.296875
58.005699	1798409.0
58.009399	364724.6875
65.003304	41653.5
67.0187	966025.125
67.0233	137705.90625
69.029701	217181.5
69.034302	6660234.0
69.039101	1053913.0
69.041397	236709.90625
73.471199	42617.210938
79.018799	113350.796875
95.013397	223886.5
97.021202	317485.59375
97.029198	10272500.0
97.037102	1025169.0
97.040604	343573.5
115.0401	123605.101562
136.178299	37234.0
141.019196	484631.5
145.667694	41157.839844
194.997498	40643.738281
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124793
PEPMASS=141.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-(Hydroxymethyl)furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1CO)C(=O)O
INCHI=InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
INCHIAUX=PCSKKIUURRTAEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124793
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124793
SCANS=5182
51.023701	238483.0
55.0187	173467.0
55.0214	64581.429688
58.005699	1561946.0
58.009399	306052.5
64.745399	52364.070312
66.2621	62952.910156
67.0187	920109.125
67.023102	141038.90625
69.029602	188202.703125
69.034302	6125852.0
69.039101	983279.6875
69.041496	227342.59375
79.018898	105501.601562
80.453102	57230.058594
95.013496	262152.59375
95.019997	93831.296875
97.029198	9668202.0
97.037102	961127.3125
97.040604	344585.0
101.006798	53782.921875
115.040604	129439.898438
123.268799	65403.988281
141.019196	435357.6875
159.181107	62714.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124794
PEPMASS=141.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-(Hydroxymethyl)furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1CO)C(=O)O
INCHI=InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
INCHIAUX=PCSKKIUURRTAEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124794
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124794
SCANS=5183
51.0238	155032.40625
51.417198	48256.640625
55.019001	101050.0
58.005699	1129081.0
58.009499	252111.90625
67.0187	467401.40625
67.023102	90470.289062
69.034302	3809227.0
69.039101	639432.625
79.018997	60149.960938
88.233101	45729.171875
89.830498	49024.660156
95.013603	160107.5
97.029198	5914372.0
97.037102	636749.625
97.040497	195817.59375
100.251404	44073.960938
115.039703	73971.40625
141.018997	271266.1875
150.025406	52434.960938
173.516907	133566.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124795
PEPMASS=141.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-(Hydroxymethyl)furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1CO)C(=O)O
INCHI=InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
INCHIAUX=PCSKKIUURRTAEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124795
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124795
SCANS=5184
51.023899	87727.523438
55.019001	54042.410156
55.985901	31155.619141
56.751598	30046.560547
58.005798	560633.0
58.009499	119394.101562
67.018799	289990.3125
69.034401	2027848.0
69.039101	317423.09375
79.018799	44114.089844
86.424103	33557.109375
95.013496	86441.15625
97.029297	3140706.0
97.037201	303530.90625
97.040497	110153.898438
115.0401	44087.75
139.448196	32052.730469
141.019196	178148.296875
167.015793	40980.941406
173.498505	82257.53125
173.854095	33195.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124796
PEPMASS=141.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-(Hydroxymethyl)furoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1CO)C(=O)O
INCHI=InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
INCHIAUX=PCSKKIUURRTAEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124796
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124796
SCANS=5185
55.018799	27212.710938
57.964199	5064.109863
58.005798	59990.929688
58.0093	10192.339844
67.014297	46151.359375
67.0187	1242690.0
67.0233	210166.203125
67.025497	47562.800781
69.0298	81886.648438
69.034302	2137594.0
69.039101	358791.59375
69.041397	81209.007812
72.677101	4991.450195
76.4627	5476.279785
79.0187	116263.703125
79.0243	13784.75
82.945999	13208.719727
84.9431	7841.140137
95.013603	45276.710938
95.0214	10836.629883
96.022102	11534.589844
96.747704	5517.959961
97.0214	251719.296875
97.029198	8147220.0
97.037102	872819.6875
97.040703	270424.3125
115.039902	36030.140625
120.066597	4942.720215
125.961601	6390.120117
141.019196	993905.375
141.032806	67741.5
141.038803	28607.800781
181.152405	6324.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124797
PEPMASS=141.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-(Hydroxymethyl)furoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1CO)C(=O)O
INCHI=InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
INCHIAUX=PCSKKIUURRTAEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124797
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124797
SCANS=5186
55.019001	60924.589844
58.006001	125969.0
58.0089	50762.820312
67.0187	1501679.0
67.0233	232293.90625
67.884201	47788.839844
69.034302	3592587.0
69.039101	591253.125
76.362297	50114.308594
79.0186	182005.59375
86.962997	44608.921875
95.014099	68476.820312
97.0214	464348.3125
97.029198	15107470.0
97.037102	1621857.0
97.040703	521013.8125
115.040001	179905.59375
121.010498	55590.921875
159.813904	45585.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124798
PEPMASS=141.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-(Hydroxymethyl)furoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1CO)C(=O)O
INCHI=InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
INCHIAUX=PCSKKIUURRTAEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124798
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124798
SCANS=5187
55.804699	39230.890625
57.862202	37258.75
67.0187	311203.8125
69.034302	720019.125
69.039101	127595.5
79.018898	54257.160156
97.029297	3136921.0
97.037102	322722.40625
97.040901	107845.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124799
PEPMASS=141.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-(Hydroxymethyl)furoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1CO)C(=O)O
INCHI=InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
INCHIAUX=PCSKKIUURRTAEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124799
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124799
SCANS=5188
67.0187	69381.046875
69.034302	153534.203125
69.039101	23490.939453
72.816399	7714.390137
79.019203	6830.5
92.889503	7127.740234
97.029297	653035.375
97.037201	63372.519531
97.040802	22561.75
176.509094	6987.009766
202.101898	368.089996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124800
PEPMASS=141.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-(Hydroxymethyl)furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1CO)C(=O)O
INCHI=InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
INCHIAUX=PCSKKIUURRTAEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124800
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124800
SCANS=5189
51.023602	1501464.0
55.0186	1013278.0
58.005699	10200610.0
58.010601	294191.1875
59.0135	194454.90625
61.029301	74440.390625
65.003098	198630.703125
67.0186	1499286.0
68.998001	75936.226562
69.034203	26240200.0
79.0186	502788.3125
95.013397	882374.3125
96.021599	179612.796875
97.028999	40951100.0
115.039803	299965.8125
141.019104	1070150.0
173.504105	72908.882812
201.071396	95710.296875
201.291794	180488.796875
202.869995	172574.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124801
PEPMASS=141.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-(Hydroxymethyl)furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1CO)C(=O)O
INCHI=InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
INCHIAUX=PCSKKIUURRTAEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124801
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124801
SCANS=5190
50.089401	120350.203125
51.023701	1978487.0
55.0186	1025349.0
58.005699	13196910.0
59.013599	156081.703125
64.263496	113011.898438
67.0186	2250134.0
68.998001	196468.09375
69.034203	34683872.0
77.013802	108598.5
79.0186	556425.375
95.013397	1288988.0
96.0215	294859.8125
97.028999	51405832.0
115.039703	531476.875
141.019196	1319195.0
201.071106	131872.0
201.288406	194850.09375
202.873993	153421.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124802
PEPMASS=141.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-(Hydroxymethyl)furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1CO)C(=O)O
INCHI=InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
INCHIAUX=PCSKKIUURRTAEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124802
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124802
SCANS=5191
51.023701	1823382.0
55.0186	1239549.0
56.852402	151353.796875
58.005699	12701070.0
59.013599	161549.59375
65.003197	156551.09375
65.3255	113082.898438
67.0186	1747213.0
68.997902	170461.296875
69.034302	31698590.0
79.0186	519409.3125
83.562599	136846.09375
95.013496	915200.125
96.0215	258536.09375
97.029099	49434340.0
97.292397	164071.703125
115.039597	389290.40625
141.019196	1334251.0
179.880493	146548.703125
201.070496	167355.09375
201.290802	513592.1875
202.871597	494011.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124803
PEPMASS=141.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-(Hydroxymethyl)furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1CO)C(=O)O
INCHI=InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
INCHIAUX=PCSKKIUURRTAEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124803
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124803
SCANS=5192
51.0238	1323597.0
55.018799	749008.875
58.005901	7905800.0
59.013699	280174.90625
67.018898	1154450.0
69.034401	20269060.0
79.018898	370044.5
95.013603	623584.875
97.029297	30684040.0
115.039703	346850.5
139.197205	141112.90625
141.019394	763677.0
150.616699	134218.0
201.071503	179499.40625
201.287994	540952.3125
202.873795	513471.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124804
PEPMASS=141.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-(Hydroxymethyl)furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1CO)C(=O)O
INCHI=InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)
INCHIAUX=PCSKKIUURRTAEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124804
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124804
SCANS=5193
51.023602	647031.3125
55.0186	466622.5
58.005699	5183667.0
58.009201	184260.90625
59.0135	247814.90625
64.2584	78088.46875
67.0187	730507.625
69.034302	12538050.0
79.018898	106450.703125
91.588997	72413.09375
95.013397	415515.09375
97.028999	19831180.0
100.737701	89576.21875
103.277901	75329.257812
115.0401	202615.0
140.813995	83420.789062
141.018997	493797.90625
186.768204	85780.40625
201.070694	139231.5
201.290604	148840.0
202.872192	160085.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124805
PEPMASS=152.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dopamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124805
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124805
SCANS=5194
84.9757	10009.419922
121.029297	32583.830078
121.0383	10850.910156
122.037102	2230576.0
122.048203	183282.703125
122.053001	82402.046875
123.044998	180954.796875
152.071503	4456261.0
152.086899	263815.6875
152.093002	156222.5
173.500107	22736.050781
202.100998	247.779999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124806
PEPMASS=152.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dopamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124806
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124806
SCANS=5195
53.185699	9167.679688
57.2752	9676.389648
58.861198	9986.469727
60.651501	8946.05957
65.466698	9527.30957
74.5606	9703.870117
86.270103	9512.200195
93.034798	10922.230469
121.030197	13665.389648
122.037102	2366676.0
122.048203	183623.203125
122.052902	81403.039062
123.044998	184519.09375
135.045898	12865.200195
152.071503	4879262.0
152.086899	272162.6875
152.092896	172062.796875
173.517303	16252.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124807
PEPMASS=152.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dopamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124807
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124807
SCANS=5196
57.700802	12758.129883
88.374802	10427.950195
93.034897	18286.0
94.799004	11418.320312
121.029404	33339.519531
122.037102	2239585.0
122.048203	165803.0
122.052902	85255.617188
123.045097	157448.296875
135.045807	14399.780273
152.071503	4556375.0
152.086899	259307.203125
152.092896	153869.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124808
PEPMASS=152.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dopamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124808
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124808
SCANS=5197
63.849998	9989.330078
64.335098	12627.150391
81.342003	10462.480469
108.318604	10870.519531
121.030197	24110.390625
122.037201	2037927.0
122.048203	150862.90625
122.053001	77743.6875
123.045097	143502.90625
152.071503	4210374.0
152.086899	239358.0
152.092896	151492.703125
173.494904	10979.019531
196.230896	10799.870117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124809
PEPMASS=152.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dopamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124809
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124809
SCANS=5198
57.146	10981.450195
69.1577	8937.379883
93.034103	12640.259766
121.030098	19901.980469
122.037102	1772417.0
122.048203	131072.5
122.052902	70135.710938
123.044998	146275.5
123.055801	12021.900391
152.071503	3346909.0
152.086899	183460.40625
152.092896	116560.601562
175.601196	10209.660156
191.058502	9694.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124810
PEPMASS=152.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dopamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124810
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124810
SCANS=5199
55.4314	9730.080078
67.281601	9596.129883
116.2911	9434.679688
119.696602	10303.040039
122.037201	1412100.0
122.048203	114357.398438
122.052902	44701.269531
123.044998	283266.5
123.056	18351.349609
152.071503	228677.796875
163.319	9505.879883
202.101501	247.770004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124811
PEPMASS=152.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dopamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124811
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124811
SCANS=5200
74.966797	13046.459961
103.992897	12263.219727
122.037201	1592205.0
122.048203	126498.898438
122.052902	51587.140625
123.044998	311646.8125
123.055901	16262.129883
152.071503	279616.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124812
PEPMASS=152.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dopamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124812
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124812
SCANS=5201
72.3312	14141.759766
75.088799	14247.120117
96.083199	11588.080078
122.037201	1394874.0
122.048203	112479.101562
122.052902	48295.929688
123.044998	236463.296875
144.755798	13632.25
152.071594	224526.59375
164.545303	14751.200195
202.101593	240.550003
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124813
PEPMASS=152.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dopamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124813
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124813
SCANS=5202
66.794899	9972.709961
89.063103	11836.280273
92.9403	11162.889648
113.344498	12098.900391
122.037201	953803.0
122.048203	71961.851562
123.044998	195590.203125
123.055901	14671.669922
144.149094	14053.610352
151.422607	12347.099609
152.071503	133890.59375
173.498001	26025.210938
198.012299	11748.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124814
PEPMASS=152.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dopamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124814
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124814
SCANS=5203
55.4314	9730.080078
67.281601	9596.129883
116.2911	9434.679688
119.696602	10303.040039
122.037201	1412100.0
122.048203	114357.398438
122.052902	44701.269531
123.044998	283266.5
123.056	18351.349609
152.071503	228677.796875
163.319	9505.879883
202.101501	247.770004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124815
PEPMASS=152.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dopamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124815
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124815
SCANS=5204
52.046001	10338.280273
59.1609	10978.650391
59.526402	12704.169922
60.562199	10514.169922
62.8195	12889.05957
69.4459	11474.169922
80.530502	11449.0
87.132401	11298.969727
87.355698	12668.839844
88.968597	13521.879883
122.037201	1753040.0
122.048203	141743.59375
122.053001	70998.46875
123.003304	12083.879883
123.044998	358038.40625
123.055901	25628.75
152.071503	330483.1875
152.086395	21693.070312
155.694397	11372.480469
184.639496	12228.759766
202.101501	336.290009
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124816
PEPMASS=152.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dopamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124816
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124816
SCANS=5205
74.966797	13046.459961
103.992897	12263.219727
122.037201	1592205.0
122.048203	126498.898438
122.052902	51587.140625
123.044998	311646.8125
123.055901	16262.129883
152.071503	279616.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124817
PEPMASS=152.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dopamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124817
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124817
SCANS=5206
72.3312	14141.759766
75.088799	14247.120117
96.083199	11588.080078
122.037201	1394874.0
122.048203	112479.101562
122.052902	48295.929688
123.044998	236463.296875
144.755798	13632.25
152.071594	224526.59375
164.545303	14751.200195
202.101593	240.550003
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124818
PEPMASS=152.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dopamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124818
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124818
SCANS=5207
66.794899	9972.709961
89.063103	11836.280273
92.9403	11162.889648
113.344498	12098.900391
122.037201	953803.0
122.048203	71961.851562
123.044998	195590.203125
123.055901	14671.669922
144.149094	14053.610352
151.422607	12347.099609
152.071503	133890.59375
173.498001	26025.210938
198.012299	11748.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124819
PEPMASS=152.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dopamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124819
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124819
SCANS=5208
56.273998	3853.149902
93.034599	4283.419922
95.050598	4588.839844
108.045601	13131.639648
108.053802	11076.219727
121.029503	7759.819824
122.037399	930981.625
123.045197	70142.070312
131.189804	3372.629883
152.071793	1325933.0
159.444397	3523.97998
169.085495	3703.379883
195.740707	3370.820068
201.071701	4113.609863
201.287094	5100.790039
202.876297	5939.029785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124820
PEPMASS=152.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dopamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124820
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124820
SCANS=5209
52.023399	3975.090088
53.0481	3626.340088
77.0457	3927.310059
88.295998	3355.02002
93.0345	7506.899902
108.021797	3832.02002
108.0457	10148.110352
108.053703	9541.839844
121.029701	10323.509766
122.037399	927428.375
123.045197	60636.300781
138.835297	3650.22998
152.071793	1326375.0
201.071899	5398.879883
201.289001	16629.740234
202.872696	17137.970703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124821
PEPMASS=152.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dopamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124821
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124821
SCANS=5210
63.825001	3518.02002
64.690697	3571.949951
69.2286	3171.810059
69.754097	3572.850098
92.866203	3660.570068
93.034798	5179.02002
108.045601	8901.040039
108.053703	11810.349609
116.039001	4130.089844
121.029999	7333.450195
122.037399	861790.375
123.045197	54707.570312
139.639099	3946.290039
152.071793	1211699.0
201.290207	10113.860352
202.871399	8080.890137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124822
PEPMASS=152.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dopamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124822
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124822
SCANS=5211
58.8508	3448.419922
64.550301	3219.209961
68.391502	4161.129883
69.122498	3704.459961
69.258598	4240.220215
80.990799	3576.110107
90.421997	3392.52002
93.034698	6785.439941
108.045601	10805.530273
108.053398	8561.889648
121.030197	8561.610352
122.037399	926873.375
123.045303	67884.71875
137.020996	4279.100098
152.071793	1324969.0
201.071899	5683.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124823
PEPMASS=152.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dopamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124823
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124823
SCANS=5212
57.394299	3085.909912
59.509899	3629.629883
70.449097	3259.51001
93.034401	4286.359863
99.479103	4140.200195
108.045799	8944.459961
108.053802	11076.530273
121.0298	7428.97998
122.037399	867588.875
123.036201	6250.549805
123.045303	63233.621094
152.071793	1231344.0
201.071701	9688.969727
201.290497	12500.290039
202.871597	12105.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124824
PEPMASS=152.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dopamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1CCN)O)O
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124824
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124824
SCANS=5213
52.923801	5277.089844
78.309303	5716.959961
90.6203	5563.799805
108.045303	8010.529785
108.053398	6377.089844
122.037102	1145642.0
123.044899	216297.703125
152.071701	74212.09375
201.290405	10780.280273
202.872299	11252.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124825
PEPMASS=165.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=oxoguanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124825
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124825
SCANS=5214
54.867802	117601.898438
57.508999	93227.726562
64.157501	121478.5
65.014603	170101.203125
65.998299	4184690.0
66.0028	662311.625
67.0299	731612.5
79.017403	3769571.0
79.023201	529900.8125
92.025101	603895.8125
94.040802	6262694.0
94.048401	744107.875
106.029099	139487.296875
120.020302	296895.3125
122.035797	20162280.0
122.046898	1610809.0
122.051498	598596.375
140.046402	1934493.0
150.018204	10314120.0
150.033005	639178.375
165.041702	60929248.0
165.059097	3084174.0
165.065796	1985900.0
168.045593	128401.703125
179.867294	117003.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124826
PEPMASS=165.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=oxoguanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124826
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124826
SCANS=5215
50.406502	137419.296875
52.186199	137035.796875
55.0303	236862.703125
65.998299	4451205.0
66.002701	760623.8125
67.0299	810330.8125
79.017403	3991763.0
79.023201	521363.09375
92.0252	716010.125
94.040802	6781092.0
94.048401	647334.0
120.020798	361864.3125
122.035896	19003250.0
122.046898	1348183.0
122.051498	638039.375
133.015305	156557.40625
140.046494	1752077.0
150.018204	9657731.0
150.0327	464187.59375
165.041702	57335660.0
165.059097	2578497.0
165.065903	1895134.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124827
PEPMASS=165.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=oxoguanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124827
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124827
SCANS=5216
51.735901	189310.5
55.630199	159052.796875
64.407204	164578.796875
65.998299	3451155.0
66.002701	565901.375
67.0299	760190.375
79.017303	2904752.0
79.022903	391167.5
92.0252	568556.3125
92.546303	176139.59375
94.040802	5414187.0
94.048302	587308.3125
120.020699	266738.09375
122.035797	17785430.0
122.046799	1439629.0
132.742599	180215.09375
140.046494	1268121.0
150.018097	8512171.0
150.032806	441848.09375
165.041702	52425220.0
165.059006	2651840.0
165.065796	1830963.0
173.519897	314652.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124828
PEPMASS=165.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=oxoguanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124828
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124828
SCANS=5217
65.998299	2288189.0
66.002701	384200.5
67.029999	468359.5
73.914001	131929.59375
78.0634	167726.0
79.017403	1949221.0
79.023003	213279.703125
92.025703	279405.6875
94.040802	4063526.0
122.035797	10640910.0
122.046898	841286.875
140.046494	962548.5
150.018204	6037528.0
150.0327	273520.0
165.041702	35168832.0
165.059097	1618339.0
165.065903	1242105.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124829
PEPMASS=165.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=oxoguanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124829
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124829
SCANS=5218
52.234798	81484.929688
52.778301	77414.382812
55.030102	96815.320312
65.998299	1105766.0
66.002701	213653.09375
67.030197	205703.5
77.224098	80608.882812
79.017303	807380.8125
92.025597	171490.0
94.040802	1506941.0
121.737297	104096.296875
122.035797	4603723.0
122.046799	314045.5
140.046402	400397.1875
150.018097	2332636.0
150.032898	153522.0
165.041595	15565950.0
165.059006	703119.3125
165.065903	571268.625
179.614395	89068.4375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124830
PEPMASS=165.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=oxoguanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124830
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124830
SCANS=5219
94.041298	5089.680176
94.264198	3490.129883
106.028801	7718.27002
121.052399	5081.669922
122.035797	474966.3125
122.046898	35883.210938
122.051498	18101.039062
126.577698	3333.48999
140.046402	83585.140625
150.018204	684024.875
150.033096	41227.261719
150.039398	25200.919922
164.796295	3984.540039
165.041702	896532.6875
165.059204	49356.398438
165.065796	29178.140625
202.101196	316.540009
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124831
PEPMASS=165.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=oxoguanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124831
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124831
SCANS=5220
54.097198	109537.296875
64.050697	92085.898438
65.380997	101969.101562
69.369301	103214.5
122.035896	1622131.0
122.046501	119940.898438
129.133698	95064.867188
140.046295	376311.3125
150.018295	3077587.0
150.032898	156643.0
165.041794	2078043.0
202.101501	233.009995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124832
PEPMASS=165.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=oxoguanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124832
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124832
SCANS=5221
55.029999	561816.1875
57.288502	212821.40625
65.014099	253056.90625
65.998497	10435820.0
67.030098	2127494.0
68.014099	261155.5
79.017502	9961461.0
79.153503	204974.296875
92.025398	1799272.0
94.041	16341220.0
106.0289	455065.6875
107.012604	270320.6875
114.116699	240410.0
120.020798	607643.3125
122.036003	44864880.0
140.0466	3845450.0
150.018402	20367210.0
151.231903	237640.703125
164.459396	264248.5
165.041901	105938800.0
165.627106	268873.5
173.483994	245460.203125
191.531998	258745.90625
201.072693	314925.3125
201.291794	885057.8125
202.870193	860069.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124833
PEPMASS=165.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=oxoguanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124833
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124833
SCANS=5222
55.029999	323411.6875
61.112202	250876.0
65.014297	193837.296875
65.998497	9542716.0
67.030197	1923942.0
79.017601	8864873.0
84.968102	202429.296875
92.025299	1670122.0
94.041	14869830.0
106.028503	342933.59375
107.012703	366439.0
120.021301	418965.8125
122.036102	47242420.0
140.0466	3483966.0
150.018402	19398930.0
165.041901	105596304.0
165.628098	247151.40625
201.070908	358531.09375
201.289307	764251.125
202.873199	769867.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124834
PEPMASS=165.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=oxoguanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124834
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124834
SCANS=5223
54.5425	199160.0
54.6637	230998.90625
55.030201	426682.3125
60.328201	234406.59375
65.998497	8876668.0
67.030197	1531407.0
68.014099	292288.8125
76.552803	266470.6875
76.9039	255106.09375
78.951302	211917.59375
79.017601	8373090.0
92.025299	1269193.0
94.041	14710460.0
106.028801	359282.1875
107.012398	239507.703125
116.800903	246535.40625
120.020401	468607.5
122.036003	40008060.0
130.639206	251211.59375
130.751297	237676.0
140.046494	3180004.0
150.018402	18536470.0
153.1492	235616.296875
157.243195	236956.09375
165.041901	106175504.0
165.625595	258283.296875
201.071198	287816.3125
201.293594	599583.375
202.8694	606456.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124835
PEPMASS=165.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=oxoguanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124835
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124835
SCANS=5224
55.030201	226961.796875
65.014297	215159.0
65.998497	10628120.0
67.030197	2013853.0
72.596001	162631.703125
74.304901	203501.5
79.017601	9414358.0
92.025398	1549600.0
94.041	15135810.0
95.1763	196033.59375
99.169502	179019.0
103.8983	189493.0
106.028503	278963.6875
107.012299	208216.796875
120.0205	609171.375
122.036003	46418620.0
140.046494	3372968.0
150.018402	20276840.0
158.650299	225349.203125
165.041901	109195904.0
201.071899	310723.59375
201.288803	230090.09375
202.872803	281164.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124836
PEPMASS=165.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=oxoguanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124836
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124836
SCANS=5225
55.030102	365831.3125
60.9021	187436.796875
65.014503	258696.40625
65.998497	8458954.0
67.030098	1912939.0
68.014099	317345.3125
79.017502	8785868.0
92.025398	1251819.0
94.041	13213480.0
95.025002	198045.90625
96.634903	233731.59375
106.028397	321597.6875
107.0121	259341.203125
120.0205	569892.375
122.036003	38582440.0
140.046494	2985111.0
150.018402	17217340.0
164.459793	299133.6875
165.041901	108403904.0
201.071198	340807.1875
201.289993	492584.0
202.872299	585205.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124837
PEPMASS=165.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=oxoguanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c2c(c(=O)[nH]c1=O)[nH]cn2
INCHI=InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124837
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124837
SCANS=5226
51.352901	217817.203125
85.111298	177773.703125
122.036003	2645083.0
140.0466	741226.875
150.018204	5137004.0
154.673492	222823.203125
165.041702	1522803.0
174.003098	207155.5
201.071304	231227.796875
201.285095	310907.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124838
PEPMASS=168.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dihydroxyacetone phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)COP(=O)(O)O)O
INCHI=InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
INCHIAUX=GNGACRATGGDKBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124838
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124838
SCANS=5227
65.4916	3934.320068
77.085899	3736.639893
78.958801	408424.0
78.964699	53707.070312
78.967499	16292.980469
96.969398	300533.90625
96.977203	31151.529297
123.028603	4605.52002
125.134399	3646.580078
128.300003	3376.199951
139.793594	3417.449951
139.8078	3275.97998
202.1017	294.920013
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124839
PEPMASS=168.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dihydroxyacetone phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)COP(=O)(O)O)O
INCHI=InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
INCHIAUX=GNGACRATGGDKBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124839
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124839
SCANS=5228
62.601398	3463.129883
78.952904	14811.660156
78.958801	419060.09375
78.9646	57149.53125
78.967499	14707.089844
96.969398	274529.0
96.977203	28082.830078
96.980598	10452.349609
103.636398	3680.290039
123.028603	4954.459961
202.101501	223.520004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124840
PEPMASS=168.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dihydroxyacetone phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)COP(=O)(O)O)O
INCHI=InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
INCHIAUX=GNGACRATGGDKBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124840
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124840
SCANS=5229
51.4338	3690.060059
68.337196	3335.840088
78.958801	416762.8125
78.9646	59613.199219
78.9673	13100.009766
82.291199	3885.610107
85.399498	3190.530029
87.856201	3329.179932
96.969299	281759.59375
96.977203	30239.169922
107.334198	3284.199951
123.028198	6088.459961
146.766998	4187.72998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124841
PEPMASS=168.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dihydroxyacetone phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)COP(=O)(O)O)O
INCHI=InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
INCHIAUX=GNGACRATGGDKBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124841
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124841
SCANS=5230
55.085999	3367.879883
78.953003	11955.950195
78.958801	384303.1875
78.9646	52666.070312
78.967499	14267.179688
96.969398	255052.296875
96.977203	25483.660156
110.449402	3826.26001
123.361198	3558.52002
127.992996	3780.110107
181.378799	3613.850098
201.6707	4051.449951
202.101196	208.130005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124842
PEPMASS=168.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dihydroxyacetone phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)COP(=O)(O)O)O
INCHI=InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
INCHIAUX=GNGACRATGGDKBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124842
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124842
SCANS=5231
56.7225	4130.779785
71.6595	3255.219971
75.044701	3751.100098
78.953102	12345.759766
78.958801	389879.6875
78.9646	60493.96875
78.9674	12278.910156
84.933197	4048.01001
93.168198	3658.580078
96.969299	276529.8125
96.977203	30945.779297
97.401199	3215.689941
123.028397	4873.439941
174.250793	3846.139893
202.101395	224.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124843
PEPMASS=168.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dihydroxyacetone phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)COP(=O)(O)O)O
INCHI=InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
INCHIAUX=GNGACRATGGDKBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124843
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124843
SCANS=5232
55.222301	16937.509766
75.878998	17410.300781
78.958801	348699.1875
92.371498	17691.279297
95.894997	16976.939453
96.961601	330298.6875
96.969398	10725120.0
96.977203	1141565.0
96.980698	407356.0
104.731598	21103.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124844
PEPMASS=168.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dihydroxyacetone phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)COP(=O)(O)O)O
INCHI=InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
INCHIAUX=GNGACRATGGDKBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124844
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124844
SCANS=5233
75.891098	13523.379883
78.958801	312014.09375
78.964699	40118.441406
96.961601	325106.59375
96.969299	10622050.0
96.977097	1151955.0
96.980698	419414.1875
111.058098	14640.269531
131.474396	14301.820312
132.265503	13729.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124845
PEPMASS=168.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dihydroxyacetone phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)COP(=O)(O)O)O
INCHI=InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
INCHIAUX=GNGACRATGGDKBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124845
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124845
SCANS=5234
60.084202	14192.620117
64.057404	13348.049805
75.139999	15974.070312
76.853401	16016.879883
78.9589	203023.203125
85.239502	14785.910156
96.961601	236994.0
96.969398	7459501.0
96.977203	818985.625
96.980797	283551.1875
202.101501	261.089996
202.112701	20026.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124846
PEPMASS=168.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dihydroxyacetone phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)COP(=O)(O)O)O
INCHI=InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
INCHIAUX=GNGACRATGGDKBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124846
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124846
SCANS=5235
54.821499	8494.719727
65.722198	8757.650391
78.9589	111072.296875
96.969398	3586097.0
96.977203	401253.09375
96.980797	133750.09375
117.281303	8251.469727
119.498001	10743.349609
187.189606	8906.629883
202.101593	255.160004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124847
PEPMASS=168.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dihydroxyacetone phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)COP(=O)(O)O)O
INCHI=InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
INCHIAUX=GNGACRATGGDKBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124847
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124847
SCANS=5236
52.909599	4084.689941
65.1707	4136.100098
66.556396	4220.930176
68.649902	4724.169922
78.958801	67120.007812
78.964401	8378.799805
96.961601	65331.25
96.969398	1982096.0
96.977203	221729.796875
96.980797	73734.59375
97.347702	4646.129883
104.134598	4798.22998
115.608398	4295.509766
121.9701	3992.780029
173.495193	8425.620117
199.415207	4510.22998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124848
PEPMASS=168.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dihydroxyacetone phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)COP(=O)(O)O)O
INCHI=InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
INCHIAUX=GNGACRATGGDKBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124848
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124848
SCANS=5237
51.669102	5970.649902
62.622501	5525.359863
62.964199	13336.94043
78.766403	15946.929688
78.958702	9711026.0
79.1521	11769.740234
96.707199	11513.379883
96.9692	6415923.0
97.232697	13124.650391
126.779297	5225.419922
135.106094	5842.129883
162.278595	5905.5
168.990494	14266.55957
201.291199	12436.25
202.870895	10680.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124849
PEPMASS=168.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dihydroxyacetone phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)COP(=O)(O)O)O
INCHI=InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
INCHIAUX=GNGACRATGGDKBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124849
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124849
SCANS=5238
62.9641	9162.94043
77.093002	4665.819824
78.958702	9405835.0
96.9692	6189787.0
99.8965	5155.529785
166.0905	5399.140137
168.990402	15400.900391
173.500793	7989.149902
201.070999	10417.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124850
PEPMASS=168.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dihydroxyacetone phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)COP(=O)(O)O)O
INCHI=InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
INCHIAUX=GNGACRATGGDKBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124850
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124850
SCANS=5239
57.210201	6380.100098
61.2901	5564.279785
62.9641	6560.589844
78.765503	20482.900391
78.958702	9418202.0
79.152702	23186.75
81.424797	5342.310059
91.983597	5716.569824
96.706497	10541.759766
96.9692	5679654.0
97.233299	14276.019531
107.152702	5713.120117
168.990402	11930.129883
201.2883	18055.849609
202.873993	15497.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124851
PEPMASS=168.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dihydroxyacetone phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)COP(=O)(O)O)O
INCHI=InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
INCHIAUX=GNGACRATGGDKBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124851
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124851
SCANS=5240
50.1273	5137.209961
61.147701	5814.189941
62.963902	12551.719727
78.765701	7486.759766
78.958702	9060321.0
78.967003	226777.5
79.152199	5866.069824
85.382301	6352.720215
96.969101	5826281.0
129.949295	6601.359863
158.654205	5449.540039
167.182404	5683.410156
168.990494	15925.070312
201.070999	11582.740234
204.296295	5947.029785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124852
PEPMASS=168.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dihydroxyacetone phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)COP(=O)(O)O)O
INCHI=InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
INCHIAUX=GNGACRATGGDKBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124852
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124852
SCANS=5241
53.128399	5660.359863
54.933399	5197.299805
62.9641	12837.549805
71.976601	5168.5
78.766197	18356.820312
78.958702	9146094.0
79.1521	18341.5
96.7071	11687.959961
96.9692	5667496.0
97.232903	8805.509766
130.001007	5866.850098
168.990707	14031.780273
201.291199	16409.060547
202.873093	10842.830078
204.392807	5760.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124853
PEPMASS=168.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dihydroxyacetone phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)COP(=O)(O)O)O
INCHI=InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
INCHIAUX=GNGACRATGGDKBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124853
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124853
SCANS=5242
55.054798	4578.310059
61.018902	5255.799805
78.954697	5971.27002
78.958801	58428.609375
89.898399	4733.939941
91.484901	4848.200195
96.707001	11952.160156
96.9692	5669893.0
97.232498	12219.009766
116.4814	5590.589844
149.241806	5017.180176
162.270493	5507.5
201.071106	7756.870117
201.291794	22865.410156
202.870102	21923.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124854
PEPMASS=168.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dihydroxyacetone phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)COP(=O)(O)O)O
INCHI=InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
INCHIAUX=GNGACRATGGDKBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124854
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124854
SCANS=5243
56.416599	5129.069824
56.991798	5697.819824
58.855202	5046.819824
72.9254	5776.970215
73.498398	4886.700195
78.9589	50342.769531
91.180298	5578.470215
96.082298	4974.779785
96.705498	7224.759766
96.969299	5352039.0
97.233803	6614.540039
109.177002	5087.620117
110.584801	6958.899902
119.357697	7390.950195
130.824493	5249.060059
160.299393	5895.419922
163.450394	5731.899902
173.485504	6386.209961
175.914993	5823.640137
201.071899	9547.450195
201.285004	17022.609375
202.876999	17490.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124855
PEPMASS=168.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dihydroxyacetone phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)COP(=O)(O)O)O
INCHI=InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
INCHIAUX=GNGACRATGGDKBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124855
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124855
SCANS=5244
71.544197	4301.529785
78.958702	51535.320312
96.9692	4619063.0
160.134399	4547.410156
201.070602	5678.72998
201.287003	7256.47998
202.872101	6639.72998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124856
PEPMASS=179.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicotinuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124856
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124856
SCANS=5245
50.916698	18042.810547
56.014301	24729.630859
58.0816	17414.009766
77.985298	15344.5
78.035103	20708.980469
78.060303	21414.869141
106.0298	26407.669922
108.045403	167151.796875
115.5485	17173.220703
133.040604	279161.1875
135.056305	2977192.0
135.069107	188033.5
135.074402	97761.59375
179.046097	1272258.0
179.065598	48795.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124857
PEPMASS=179.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicotinuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124857
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124857
SCANS=5246
51.023602	16338.19043
53.066101	17172.140625
59.402599	15216.360352
106.029198	31290.109375
108.044998	140214.703125
122.036598	20690.060547
131.528793	18877.609375
133.040405	219576.09375
135.056107	2662617.0
136.302795	16650.150391
173.494293	60423.769531
179.046097	1021828.0
194.763199	18247.470703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124858
PEPMASS=179.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicotinuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124858
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124858
SCANS=5247
56.013599	26257.5
63.879398	16650.380859
63.961399	18398.970703
69.5196	15253.650391
106.028999	37610.929688
108.044899	189753.5
125.029297	15249.639648
125.470398	16241.280273
133.030396	25430.529297
133.040298	243904.703125
133.965607	15838.870117
135.055893	2682759.0
156.342606	16333.0
179.046005	1064363.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124859
PEPMASS=179.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicotinuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124859
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124859
SCANS=5248
78.016602	12839.179688
103.030098	16955.0
106.029602	26210.539062
107.043999	15464.879883
108.045097	140769.796875
133.040405	212704.203125
135.056107	2219012.0
164.034607	15691.879883
173.420105	17232.539062
179.046097	806234.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124860
PEPMASS=179.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicotinuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124860
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124860
SCANS=5249
56.013802	14590.320312
82.291298	14578.139648
89.337502	13062.230469
99.505898	15696.759766
106.029503	21718.009766
108.045097	114002.796875
133.040405	188174.5
135.056107	1937893.0
158.950607	14657.19043
173.494995	30368.490234
175.894394	11867.400391
179.046097	801835.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124861
PEPMASS=179.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicotinuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124861
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124861
SCANS=5250
71.783096	18737.289062
78.035202	54353.511719
108.045502	21523.539062
133.040497	88062.796875
135.056198	10691410.0
135.069	722887.625
135.074493	351318.0
161.037201	19782.689453
173.519394	57869.980469
202.101807	473.220001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124862
PEPMASS=179.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicotinuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124862
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124862
SCANS=5251
50.9734	16638.949219
78.0354	17707.470703
79.908203	18684.949219
84.382698	24188.810547
108.0457	18247.769531
133.040497	68001.65625
135.056198	9204667.0
135.069	619041.1875
135.074493	316151.09375
155.968094	17070.880859
173.518005	77018.859375
179.047195	23175.470703
202.102005	459.670013
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124863
PEPMASS=179.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicotinuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124863
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124863
SCANS=5252
78.0355	27752.150391
80.336304	13979.089844
133.040894	41408.398438
135.056198	6177392.0
135.069	422129.09375
135.074493	202147.5
157.688995	17644.689453
179.046707	17711.439453
202.102402	455.070007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124864
PEPMASS=179.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicotinuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124864
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124864
SCANS=5253
60.896	8339.080078
78.0355	11568.610352
80.531303	9238.620117
81.803703	8679.55957
98.959297	8819.459961
106.822899	9043.049805
111.849197	8872.0
115.3545	9277.120117
133.041199	13892.929688
135.056198	2141702.0
135.069	153334.296875
135.0746	72597.523438
157.317093	10281.299805
202.102097	520.289978
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124865
PEPMASS=179.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicotinuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124865
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124865
SCANS=5254
52.879299	3291.149902
60.410599	3472.389893
61.249802	3862.209961
61.669899	3679.830078
62.710899	3228.179932
66.812599	3388.22998
73.517998	3195.889893
74.451599	3744.879883
109.794998	3711.389893
116.835602	3532.01001
134.988205	4991.330078
135.056305	584818.3125
135.069107	41711.910156
135.074905	16516.210938
150.953903	16628.160156
164.034302	8779.700195
173.516998	10444.820312
175.095398	3581.629883
202.101807	419.940002
206.6586	3515.149902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124866
PEPMASS=179.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicotinuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124866
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124866
SCANS=5255
51.0238	92837.453125
56.014	221102.203125
59.013699	96198.367188
60.943199	43092.339844
77.2873	50228.671875
77.588203	43698.128906
78.034798	540333.1875
103.030098	58594.671875
106.029602	207444.5
108.037598	65950.976562
108.045303	1216534.0
117.542503	45618.878906
133.040695	1515292.0
135.056305	12726200.0
136.347305	53724.851562
154.197998	42118.839844
173.483994	105714.601562
179.046097	4344660.0
201.070908	81958.296875
201.287903	176531.90625
202.873795	167188.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124867
PEPMASS=179.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicotinuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124867
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124867
SCANS=5256
50.5466	81007.5
54.150902	79039.007812
56.014099	214624.703125
61.4786	73763.65625
72.1194	87422.671875
78.034798	579422.875
106.0299	253232.5
106.800697	95539.21875
108.045502	1097947.0
133.040802	1573442.0
134.358597	98023.648438
135.056396	13260060.0
136.060501	80306.867188
142.489807	82591.78125
144.637497	73084.3125
177.964294	88600.523438
179.046204	4762154.0
201.071503	97294.328125
201.289902	146322.0
202.872894	190894.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124868
PEPMASS=179.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicotinuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124868
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124868
SCANS=5257
50.737801	75241.796875
51.024101	119490.398438
51.1003	88860.0
56.014198	234622.0
59.812801	84566.117188
62.311901	77159.15625
69.897598	82726.953125
78.035103	654622.625
106.030197	251170.40625
108.0457	1130850.0
115.687897	80116.976562
118.7239	77733.179688
127.139603	92757.34375
133.041	1609817.0
135.056595	12662640.0
179.046204	4490784.0
201.070404	217687.5
201.287994	197862.203125
202.872696	161180.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124869
PEPMASS=179.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicotinuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124869
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124869
SCANS=5258
52.202499	60205.769531
55.0382	69522.289062
56.014099	105721.203125
59.013699	116295.898438
60.365398	72153.890625
70.1922	64100.449219
70.657303	76072.101562
78.034798	421579.40625
99.743896	76089.929688
106.0299	164978.203125
108.038902	74122.21875
108.045403	799879.1875
133.040604	986534.125
135.056305	8937459.0
152.858307	70801.679688
158.083206	68882.789062
179.046097	3332375.0
201.071396	119676.203125
201.288406	175656.296875
202.873199	198931.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124870
PEPMASS=179.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicotinuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124870
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124870
SCANS=5259
53.547401	66829.296875
59.013699	133841.90625
78.035004	229257.59375
106.0298	110536.796875
108.045502	579093.125
119.469299	63851.550781
123.394203	66078.132812
133.040894	793225.625
135.056396	6591191.0
150.529205	70965.820312
172.368301	67353.546875
179.046097	2156564.0
201.288193	257226.703125
202.8741	229688.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124871
PEPMASS=179.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicotinuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124871
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124871
SCANS=5260
78.035004	163143.40625
100.0037	49727.199219
103.0298	41773.410156
107.4729	21761.060547
108.044998	45819.171875
133.040695	276865.3125
134.047699	27099.490234
134.625305	85942.453125
135.056107	50260608.0
135.488907	88334.90625
137.233704	21112.019531
161.0354	89137.976562
179.046005	157202.203125
180.049606	94391.109375
201.072601	26694.650391
201.289902	50536.199219
202.871399	25231.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124872
PEPMASS=179.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicotinuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124872
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124872
SCANS=5261
54.320301	83004.140625
56.013901	60738.460938
61.437302	63719.648438
62.195999	59470.050781
78.035202	222494.40625
80.290802	62164.019531
83.177498	66196.382812
85.317703	63596.339844
100.003601	96718.710938
101.076599	68399.429688
101.855698	75716.367188
133.040604	487308.1875
134.626801	81592.1875
135.056198	79173400.0
135.489304	105726.796875
136.060303	88014.40625
161.0354	148264.0
179.047195	109972.203125
201.070694	117489.703125
201.290894	148071.0
202.870407	117975.101562
207.5	71286.84375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124873
PEPMASS=179.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicotinuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124873
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124873
SCANS=5262
53.683998	93176.070312
55.9505	89259.046875
72.170403	108300.898438
78.035103	141284.796875
93.196999	112539.0
122.416199	97062.359375
133.040405	153437.203125
134.623199	125818.296875
135.056198	38360220.0
173.483597	208539.5
201.072205	141094.90625
201.288895	445733.8125
202.873795	403737.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124874
PEPMASS=179.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicotinuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124874
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124874
SCANS=5263
52.293201	38999.980469
52.373699	42377.800781
56.0896	39101.371094
78.035103	46807.230469
79.209099	41541.71875
80.949203	52344.75
91.805801	51142.878906
133.040298	52995.378906
135.056198	12958670.0
192.699402	47642.75
201.072495	98404.296875
201.288193	225185.09375
202.873703	186644.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124875
PEPMASS=179.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Nicotinuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cnc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
INCHIAUX=ZBSGKPYXQINNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124875
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124875
SCANS=5264
53.065399	13926.139648
58.2062	14019.69043
66.746696	12781.700195
68.659401	17523.439453
78.034798	20928.740234
92.5653	13342.860352
133.040497	30111.25
135.056198	4921919.0
141.951202	15557.75
201.070999	32970.339844
201.290298	46825.960938
202.871094	46572.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124876
PEPMASS=183.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL -3,4-Dihydroxymandelic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124876
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124876
SCANS=5265
65.039703	28683.820312
77.350304	17544.890625
81.034401	60260.460938
91.019096	42934.339844
93.034302	134275.90625
108.0214	192744.296875
109.029297	96726.476562
112.101196	18317.109375
113.050201	17724.550781
119.013496	58125.621094
121.029404	78540.539062
133.296097	16821.480469
136.016403	467285.5
137.024307	6738754.0
137.037399	437850.0
137.042892	229053.5
139.039902	520566.59375
139.059692	25816.740234
142.280899	21018.890625
165.018997	65060.308594
165.033401	18414.289062
173.518295	89757.78125
183.029694	752244.3125
202.101395	257.019989
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124877
PEPMASS=183.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL -3,4-Dihydroxymandelic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124877
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124877
SCANS=5266
65.039803	40462.199219
73.811203	17945.220703
80.072701	18356.960938
81.034302	91222.789062
88.217201	20081.810547
91.019096	44883.410156
92.027199	24452.550781
93.034302	126954.0
94.138901	18843.310547
97.029404	28955.029297
107.611702	17468.779297
108.0215	250348.0
109.029404	144659.203125
119.014198	42658.109375
121.029297	101416.296875
125.050697	17864.210938
133.806595	27193.099609
136.016495	480448.09375
137.024307	7980894.0
137.037399	487360.5
137.042801	286010.0
139.039993	687156.0
139.052994	40931.148438
165.018997	66531.90625
183.0298	957018.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124878
PEPMASS=183.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL -3,4-Dihydroxymandelic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124878
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124878
SCANS=5267
65.039597	49010.949219
81.034302	91794.773438
91.0187	59161.339844
92.026802	23435.789062
93.034302	141900.296875
108.021301	238350.5
109.029404	127797.296875
119.014297	34235.238281
121.029297	81215.5625
121.038902	31616.789062
136.016296	494386.3125
137.0242	7727225.0
137.037292	519033.3125
137.042801	256423.40625
139.039902	616386.5
139.053101	36453.96875
165.019104	77933.453125
183.029694	773349.3125
183.049301	45065.519531
202.101395	249.179993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124879
PEPMASS=183.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL -3,4-Dihydroxymandelic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124879
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124879
SCANS=5268
57.6394	19856.75
62.6092	18705.060547
65.039803	25911.210938
81.034203	67691.070312
81.0392	33486.410156
88.050201	17724.070312
91.019302	44743.390625
92.026604	26827.339844
93.034302	130287.296875
100.535599	19198.539062
108.0214	249696.59375
109.029297	108177.296875
119.013802	42904.441406
121.029297	96346.570312
136.016403	450326.90625
137.024307	7749423.0
137.037292	511676.59375
137.042801	269811.5
139.039902	649117.625
139.052902	39885.039062
139.078094	15449.519531
165.019104	91075.453125
173.4953	39226.71875
183.0298	970339.625
183.0495	50628.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124880
PEPMASS=183.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL -3,4-Dihydroxymandelic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124880
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124880
SCANS=5269
65.039703	43230.730469
71.861801	21189.160156
81.034401	71338.078125
85.072403	18366.470703
88.267303	22319.779297
91.019096	42526.28125
92.026901	48361.230469
93.034203	157695.796875
108.0215	245650.59375
109.029404	143415.0
119.013397	60557.070312
121.029198	121964.101562
130.462204	18165.669922
136.016403	496239.90625
137.024307	7868104.0
137.037399	513049.5
137.042801	259714.5
137.3909	18496.960938
139.039902	693895.8125
139.052902	45749.351562
151.638397	19399.0
165.018707	77597.53125
183.029694	904666.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124881
PEPMASS=183.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL -3,4-Dihydroxymandelic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124881
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124881
SCANS=5270
60.1329	15490.25
72.993301	22779.539062
95.050697	22480.060547
111.045502	26132.650391
119.705803	18421.029297
121.029297	92389.5
137.024307	6651275.0
137.037399	451009.8125
137.042892	231069.5
139.039993	1699760.0
139.053406	108411.0
139.058701	58434.691406
153.184692	20694.960938
165.019196	577666.5
165.334396	22697.580078
202.101898	480.48999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124882
PEPMASS=183.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL -3,4-Dihydroxymandelic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124882
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124882
SCANS=5271
50.826199	18452.470703
51.496399	20233.269531
65.0298	18790.480469
72.993401	28558.640625
106.715897	22606.390625
111.045197	29509.460938
115.8881	18694.800781
121.029404	75859.976562
137.024307	6709856.0
137.037399	446191.40625
137.042892	233426.0
139.039993	1624481.0
139.053299	104146.0
139.058807	58746.839844
165.019196	577849.1875
165.036407	38228.480469
202.101395	454.940002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124883
PEPMASS=183.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL -3,4-Dihydroxymandelic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124883
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124883
SCANS=5272
64.408897	19001.060547
71.312698	19445.820312
72.993103	29999.150391
78.718498	18513.369141
93.034897	22935.429688
111.045502	43562.539062
121.029099	86394.8125
137.024307	7777820.0
137.037399	497746.5
137.042801	272738.09375
139.039993	1874197.0
139.053299	111819.296875
139.059097	78517.859375
165.019196	618373.5
173.518005	84409.609375
202.110992	44611.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124884
PEPMASS=183.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL -3,4-Dihydroxymandelic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124884
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124884
SCANS=5273
72.993202	37421.488281
77.752602	22811.880859
93.0345	24771.679688
96.227097	20163.890625
111.045601	37284.78125
111.653702	21566.189453
115.266403	22604.720703
121.029198	91216.84375
122.5065	20699.419922
129.010696	24045.179688
137.024307	7292226.0
137.037399	489994.09375
137.042801	251861.90625
139.039993	1889267.0
139.053299	122865.101562
165.019196	585979.375
172.316101	23519.550781
173.518494	84659.226562
202.101898	463.589996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124885
PEPMASS=183.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL -3,4-Dihydroxymandelic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124885
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124885
SCANS=5274
57.3125	19052.199219
85.764503	21718.109375
111.0457	27034.419922
121.029404	62980.539062
121.860603	22257.849609
137.024307	5582916.0
137.037399	406995.1875
137.042999	201966.40625
139.039902	1359052.0
139.053299	104270.0
155.886993	20534.419922
165.019196	405105.3125
202.102493	607.369995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124886
PEPMASS=183.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL -3,4-Dihydroxymandelic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124886
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124886
SCANS=5275
57.975601	7627.490234
59.013699	6524.97998
59.9715	8571.849609
60.585602	4091.580078
61.9883	27892.880859
65.039703	326708.3125
67.019402	4890.379883
68.995796	130231.296875
72.993103	38340.101562
75.770302	3577.679932
81.0345	8260.419922
81.051697	3929.399902
87.008904	13396.469727
91.018898	5267.490234
93.034599	401377.1875
94.975098	4316.049805
108.021698	19965.609375
109.029701	100607.296875
112.985703	90845.078125
114.670097	3283.52002
116.933899	3920.97998
121.029602	381031.6875
137.024506	185165.703125
139.040207	478347.3125
142.291397	3530.050049
165.019501	455681.3125
182.874893	5938.970215
183.011002	3992.409912
183.029907	87298.070312
201.071198	4765.560059
201.290497	5309.859863
202.871902	4737.169922
207.125305	3512.909912
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124887
PEPMASS=183.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL -3,4-Dihydroxymandelic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124887
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124887
SCANS=5276
57.7169	4162.049805
57.975399	7306.47998
59.013802	4572.689941
59.971298	7480.370117
61.987999	22144.359375
65.039497	341597.0
65.763199	3338.899902
67.018402	5045.22998
68.995499	128233.796875
72.992897	49021.21875
81.034401	5902.799805
87.008301	10927.450195
91.0186	3981.120117
93.034302	432667.6875
95.013496	3657.219971
108.021698	17524.429688
109.022003	5525.549805
109.029404	95095.15625
112.985497	96813.703125
121.029404	386797.6875
137.024307	189844.59375
137.808807	3982.159912
139.039902	487540.1875
148.707108	4157.72998
165.019302	493468.5
183.009903	6228.439941
183.029694	103458.101562
183.048203	4934.990234
196.359406	3559.110107
201.070999	5593.680176
201.287094	3792.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124888
PEPMASS=183.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL -3,4-Dihydroxymandelic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124888
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124888
SCANS=5277
57.975399	5614.589844
59.013699	10714.94043
59.971298	6529.330078
61.988098	24634.080078
62.991402	3299.51001
65.039497	333472.3125
68.995499	121618.898438
72.992798	43839.800781
81.034103	4540.669922
87.008598	13651.889648
91.019096	4142.399902
93.034302	445371.1875
95.013802	4665.209961
100.011703	3955.280029
108.0215	20125.480469
109.029404	111277.101562
112.985497	88803.53125
116.934402	7042.819824
117.366302	3586.340088
121.029404	389244.0
134.437607	3557.800049
137.024399	189111.5
139.039902	502223.90625
155.546799	4147.910156
165.019302	486272.1875
182.874603	5146.850098
183.010803	4761.790039
183.0298	86189.296875
201.070999	5265.5
201.289703	6722.589844
202.873093	7815.279785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124889
PEPMASS=183.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL -3,4-Dihydroxymandelic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124889
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124889
SCANS=5278
55.140598	4082.639893
57.754601	3353.070068
57.9758	4061.639893
59.9711	6293.529785
61.988098	25352.009766
65.039497	322613.8125
68.805099	3607.560059
68.995499	116966.203125
72.992897	44163.320312
75.023499	3757.649902
81.034599	6017.200195
87.008499	15481.700195
91.0187	6237.830078
93.034302	417471.8125
94.596001	3358.860107
94.974998	4502.25
108.0215	23246.689453
109.022102	5952.640137
109.029404	95578.8125
112.985497	86228.023438
116.934303	4231.870117
121.029404	373951.59375
122.249199	3537.889893
137.024399	190761.5
139.039902	485294.59375
150.893295	3599.790039
165.019302	475097.1875
183.011398	3651.679932
183.0298	79426.640625
201.071304	7705.470215
201.287201	6340.970215
202.878204	7260.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124890
PEPMASS=183.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL -3,4-Dihydroxymandelic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124890
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124890
SCANS=5279
57.975601	6696.799805
59.013599	6859.009766
59.971298	5049.939941
60.8055	3546.889893
61.682499	3549.709961
61.988098	21144.779297
65.003304	3760.040039
65.039497	330275.90625
67.018799	7214.970215
68.995499	117508.398438
72.992897	39950.769531
74.860603	3904.840088
81.034103	5936.279785
86.027702	3921.570068
87.008598	11326.44043
93.034302	418817.1875
95.014198	7751.669922
108.021599	22299.759766
109.022202	6316.370117
109.029503	94057.226562
112.985497	93950.5
121.029297	378129.0
137.024307	189940.296875
139.039902	498195.6875
165.019302	455629.1875
182.874603	7047.529785
183.009903	8782.259766
183.029907	87241.601562
201.289398	7264.72998
202.872192	6515.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124891
PEPMASS=189.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-2,6-Diaminopimelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124891
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124891
SCANS=5280
67.055298	12928.679688
72.008797	171200.59375
72.014	30577.730469
72.045303	18560.189453
74.024498	103216.5
74.029602	13613.070312
78.958702	20037.160156
80.050797	8177.620117
80.963501	8562.570312
82.066002	28029.789062
84.696404	6237.0
85.029503	7030.299805
95.011597	6294.740234
96.969704	12860.330078
97.077499	11734.959961
98.060898	16159.509766
98.974503	7665.859863
99.092796	7267.430176
108.045502	20507.929688
109.077003	16888.759766
110.060898	27259.400391
111.044998	174008.796875
113.715103	6349.560059
125.072403	11995.94043
126.055901	80622.210938
127.087502	150835.90625
127.0989	11305.049805
128.071594	753088.3125
128.083496	55418.589844
128.088501	25442.839844
143.082794	12884.879883
145.098007	57879.460938
171.077499	339222.6875
172.061493	61516.679688
173.4991	11541.769531
189.087997	1731273.0
189.108795	81867.546875
189.117493	55067.550781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124892
PEPMASS=189.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-2,6-Diaminopimelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124892
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124892
SCANS=5281
57.363701	10261.620117
57.7127	7201.339844
67.055397	8441.089844
70.704498	8058.689941
71.030403	8049.390137
72.008797	171454.40625
72.013802	27756.210938
72.045303	22329.259766
74.024399	105186.101562
74.029602	17696.080078
78.959	15376.530273
82.065903	25784.800781
96.969597	11666.69043
97.077599	14512.709961
98.061401	14377.349609
98.973602	16479.449219
99.093498	9828.259766
105.256104	9285.650391
108.045601	20717.740234
109.077301	14221.389648
110.060997	27271.730469
111.044899	180288.40625
126.055901	68483.070312
127.087502	142665.703125
128.071594	836755.125
128.083405	60195.339844
128.088104	25318.759766
132.416595	8283.320312
143.082794	22274.189453
145.098206	67194.132812
171.077393	332605.40625
172.061493	54811.21875
189.087906	1768716.0
189.108704	86034.226562
189.117493	52356.488281
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124893
PEPMASS=189.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-2,6-Diaminopimelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124893
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124893
SCANS=5282
51.496101	7885.120117
52.905102	8546.429688
67.055397	13885.799805
72.008797	136329.90625
72.014	22060.359375
72.045799	12340.719727
74.024498	89668.859375
74.029701	11042.549805
78.959503	12503.530273
82.066002	26306.820312
82.070702	8455.370117
82.943199	8517.650391
96.969902	16263.379883
97.077103	21061.449219
98.061203	14373.839844
98.9739	10433.339844
108.0457	21141.25
110.060997	26908.039062
111.044998	170938.296875
111.054398	19637.980469
126.055901	59603.75
127.087502	118145.203125
128.071594	664330.125
128.083496	45242.058594
137.061096	8098.910156
143.082199	11265.740234
145.098206	49613.128906
171.077393	273548.6875
172.061493	47612.878906
173.518005	13979.360352
189.087997	1466387.0
189.108704	70538.5625
189.117493	44329.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124894
PEPMASS=189.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-2,6-Diaminopimelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124894
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124894
SCANS=5283
53.9697	7930.390137
67.055298	10188.269531
72.008904	99879.71875
72.013702	12981.519531
72.045502	12710.5
74.024399	74887.40625
74.029503	14464.360352
78.9589	15200.679688
80.963402	13556.900391
82.066498	18357.060547
96.969803	15400.75
97.0774	12683.69043
98.061302	9638.30957
99.240799	10311.410156
108.046303	12163.219727
110.0616	18060.990234
111.044899	140518.796875
126.055801	68887.132812
127.087601	100458.5
128.071594	600898.125
128.083496	41967.679688
137.308701	9672.110352
137.885193	9135.339844
145.098297	37715.921875
171.077393	246979.59375
171.103607	9772.740234
172.0616	49767.128906
173.519699	16870.25
189.087997	1378622.0
189.108704	67101.367188
189.117401	39173.351562
202.101196	239.770004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124895
PEPMASS=189.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-2,6-Diaminopimelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124895
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124895
SCANS=5284
55.616001	7294.549805
59.5448	8052.419922
67.055298	11746.759766
72.008797	96332.773438
72.013702	12956.910156
72.764999	9951.820312
74.024597	60832.378906
78.959198	16127.120117
82.0662	10607.070312
96.9702	11734.30957
98.060898	10084.660156
98.973701	9886.769531
108.045799	10053.769531
110.061401	20959.75
111.044998	95965.046875
123.834503	7817.759766
126.056	36102.0
127.087402	69436.296875
128.071594	369819.40625
128.083496	26618.570312
143.083694	9739.679688
143.627594	9870.480469
145.098297	23002.390625
158.003998	8206.860352
164.8992	7907.339844
171.077393	167322.703125
172.0616	34655.089844
173.517105	23981.710938
188.549194	7166.299805
189.087997	857405.375
189.108398	39201.539062
189.117706	25316.380859
202.100998	210.699997
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124896
PEPMASS=189.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-2,6-Diaminopimelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124896
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124896
SCANS=5285
58.624599	7368.439941
72.009399	11999.889648
82.066002	51272.0
83.614098	7696.080078
88.2715	7716.089844
94.846802	8094.060059
108.045403	54275.070312
109.077599	19729.589844
110.061401	18936.279297
111.044998	51859.480469
113.995201	7871.75
125.071999	8266.379883
126.056	172667.5
127.087601	370200.1875
127.098999	26631.400391
128.071594	1235297.0
128.083405	92307.421875
128.088501	41266.179688
145.098206	48423.078125
153.067993	9677.099609
171.077499	2205674.0
171.095703	118393.898438
171.103104	69364.820312
172.061401	209550.5
174.370804	9654.040039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124897
PEPMASS=189.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-2,6-Diaminopimelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124897
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124897
SCANS=5286
58.009399	7658.879883
72.0093	11739.959961
82.0662	37175.210938
98.332199	8396.589844
108.045403	31773.839844
110.061401	13507.969727
111.045097	45351.371094
113.917	8092.0
126.055901	109499.5
127.087601	241836.703125
127.098999	15136.870117
128.071594	788014.875
128.083405	57363.308594
128.088501	30936.470703
141.969894	9597.139648
145.098099	36327.53125
171.077499	1451601.0
171.095795	76022.351562
171.103195	46606.300781
172.061493	125482.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124898
PEPMASS=189.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-2,6-Diaminopimelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124898
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124898
SCANS=5287
51.8092	6574.629883
57.911201	8100.259766
67.5168	7386.459961
70.212196	8193.040039
75.616302	6877.200195
77.074997	6634.339844
82.066299	8629.030273
108.046402	10206.389648
111.045998	12188.839844
126.055801	39583.171875
127.087601	92195.882812
128.071594	321246.0
128.083496	20245.789062
145.099197	8352.589844
171.077499	532829.0
172.061401	49065.699219
202.101303	258.299988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124899
PEPMASS=189.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-2,6-Diaminopimelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124899
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124899
SCANS=5288
52.272202	11166.490234
59.0135	13997.0
67.055298	92490.890625
72.009003	441754.40625
72.045502	51250.660156
74.024696	273979.5
80.050499	35464.019531
82.0662	72256.039062
85.029404	20621.279297
89.330803	12521.549805
97.077003	69720.289062
98.060799	26191.630859
99.092598	29395.539062
108.045403	26354.849609
109.077202	34591.679688
110.061302	94475.78125
111.0364	24283.730469
111.045197	501897.8125
125.072304	19530.050781
126.056099	231644.796875
127.087799	347537.59375
128.071793	1753109.0
143.082794	18738.419922
144.066696	14965.230469
145.098206	129745.796875
171.077499	679827.375
172.061493	116646.5
189.088104	3100687.0
201.070206	17684.779297
201.290207	48536.550781
202.871902	42584.351562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124900
PEPMASS=189.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-2,6-Diaminopimelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124900
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124900
SCANS=5289
51.904598	10753.879883
55.563499	12516.05957
59.013802	14177.259766
67.055	67550.59375
72.008904	381287.90625
72.045303	45463.539062
74.024498	259242.59375
80.050598	27255.439453
81.147499	14084.150391
82.066002	59511.570312
83.050003	16960.330078
85.029198	13380.389648
97.076797	48422.050781
98.061096	41949.761719
99.0924	24616.119141
105.187302	15459.379883
108.045601	22314.539062
109.077003	41326.519531
110.061096	75135.710938
111.045097	453252.90625
125.0718	19626.429688
126.056099	208028.703125
127.0877	293097.8125
128.071701	1573417.0
143.082703	28075.109375
145.098099	143448.59375
171.077393	640453.625
172.061295	108065.296875
180.956696	12167.379883
189.087997	2834255.0
201.071304	16736.960938
201.282303	14431.0
207.407104	12696.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124901
PEPMASS=189.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-2,6-Diaminopimelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124901
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124901
SCANS=5290
50.613998	14929.740234
55.8895	12829.580078
57.935299	12356.400391
67.055099	55451.988281
72.008904	406976.8125
72.045303	38446.941406
73.029404	14419.490234
74.024498	242970.09375
80.050301	25178.039062
82.065903	58235.128906
84.045197	11219.330078
97.076897	49825.539062
98.060501	37349.160156
99.092796	29004.369141
108.045303	28016.009766
109.077202	40759.859375
110.061096	51971.628906
111.045097	471711.8125
125.072197	16507.449219
126.056	211230.703125
127.077797	17517.210938
127.087601	313057.90625
128.071594	1657702.0
142.757004	12006.599609
143.082703	15455.0
145.098007	119376.296875
167.617401	13113.129883
171.077393	604636.0
172.061493	104821.398438
189.087997	2713130.0
201.072006	29098.490234
201.289398	14015.230469
202.873093	22927.400391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124902
PEPMASS=189.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-2,6-Diaminopimelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124902
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124902
SCANS=5291
53.6227	15075.709961
56.2803	11445.349609
58.182098	13002.469727
67.055099	60219.328125
68.144798	13013.959961
71.025101	11938.69043
72.008904	342640.40625
72.045502	29174.560547
74.024498	241044.296875
80.050301	21081.730469
82.065903	65889.523438
83.050102	20568.890625
97.076698	44842.121094
98.060997	41657.050781
99.092697	21977.859375
108.045303	24862.949219
109.077202	35028.511719
110.061096	61936.871094
111.044998	449637.8125
125.072403	14582.849609
126.056	197474.90625
127.087601	310009.5
128.071594	1570412.0
138.845505	12809.969727
143.082596	30919.960938
145.098007	95470.148438
154.050598	12869.339844
171.077393	613717.0
172.0616	89250.992188
178.958801	13360.969727
189.087997	2781185.0
192.845596	13204.910156
201.070694	18321.039062
201.290207	20902.810547
202.871902	13311.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124903
PEPMASS=189.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-2,6-Diaminopimelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124903
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124903
SCANS=5292
59.013802	22267.390625
67.055199	55690.851562
72.008904	321077.8125
72.045403	46434.570312
74.024597	206021.59375
80.050697	23416.330078
82.066101	51504.261719
86.025398	13822.80957
95.466904	15098.549805
97.076797	43188.75
98.060799	18636.099609
99.093102	11779.179688
103.780197	13193.389648
108.045502	27371.570312
108.698402	12348.669922
109.077301	25598.070312
110.061096	53325.738281
111.045097	406091.40625
125.072403	13506.669922
126.056099	164739.5
127.087799	252905.703125
128.071701	1434019.0
143.082504	15430.450195
145.098007	96517.171875
157.912399	11808.950195
171.077499	571732.8125
172.061295	64460.710938
182.716705	12965.980469
189.087997	2564622.0
201.291504	19034.5
202.870697	18240.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124904
PEPMASS=189.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-2,6-Diaminopimelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124904
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124904
SCANS=5293
52.1497	12853.900391
55.455601	10679.280273
57.9417	9559.219727
63.3899	9625.900391
69.2332	9071.480469
72.008904	28353.380859
72.045403	17625.189453
74.0242	8709.099609
75.8144	9054.259766
82.066002	61367.75
85.679604	8855.799805
88.991798	9744.799805
108.045197	39072.410156
109.076897	37199.410156
110.060997	52780.050781
111.044998	150510.203125
112.856003	10286.660156
114.063797	9367.969727
125.071999	18894.910156
126.056	705943.0
127.0877	1096259.0
128.071701	3225353.0
129.5979	9604.379883
145.098099	113409.296875
151.063599	8859.089844
153.067001	39340.808594
154.050995	50838.578125
162.336807	8833.219727
171.077393	5855964.0
172.061493	517366.90625
201.289902	22403.400391
202.872894	14642.889648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124905
PEPMASS=189.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-2,6-Diaminopimelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124905
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124905
SCANS=5294
50.0704	15542.370117
62.320499	14199.5
72.008797	26374.359375
82.065903	58786.929688
108.045403	51138.53125
109.0774	28215.789062
110.060799	42070.550781
111.044998	132351.796875
125.072701	16981.849609
126.056	656889.625
127.087601	987369.625
128.071701	3202254.0
145.0979	94981.15625
148.6875	12382.0
153.066406	28215.480469
154.050705	38675.039062
167.443893	13818.120117
171.077393	5818034.0
172.061493	512918.6875
201.287598	19504.890625
202.873093	18907.330078
203.503494	13202.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124906
PEPMASS=189.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-2,6-Diaminopimelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124906
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124906
SCANS=5295
50.779598	11201.910156
72.009003	25708.630859
82.066002	62965.289062
105.8377	14210.379883
108.045303	49166.109375
109.077003	35222.230469
110.061203	46439.320312
111.044998	127977.203125
125.072601	21227.380859
126.056099	663432.625
127.0877	976002.5
128.071701	2932213.0
145.098206	131745.296875
153.067596	23829.220703
154.050995	41522.800781
170.462296	16570.029297
171.077393	5569709.0
172.061493	492835.6875
201.071899	21523.349609
201.290405	18652.380859
202.873001	27981.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124907
PEPMASS=189.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-2,6-Diaminopimelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124907
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124907
SCANS=5296
51.406101	9435.25
72.009003	23843.830078
72.045303	10412.599609
82.065903	54141.261719
98.268799	9422.089844
108.045197	27439.140625
109.076897	23051.169922
110.060997	27272.300781
111.044899	103199.296875
118.683998	11796.139648
126.056	514558.90625
127.0877	728214.875
128.071701	2341039.0
131.010406	11191.169922
138.217896	10577.69043
145.098099	84586.5
153.066696	19512.230469
154.051193	34036.28125
171.077393	4386429.0
172.061401	398402.90625
172.078506	8566.150391
201.070602	14877.179688
201.289795	24682.259766
202.873398	26383.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124908
PEPMASS=189.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-2,6-Diaminopimelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124908
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124908
SCANS=5297
51.282299	8138.939941
53.6422	7828.189941
67.137604	8298.839844
67.369598	8257.780273
72.008904	23067.949219
82.066002	34193.628906
108.045303	14306.700195
109.076897	27107.75
110.060997	25201.0
111.037804	9352.05957
111.045097	90397.398438
125.072403	12130.620117
126.056099	383570.09375
127.0877	548441.5
128.071701	1764054.0
145.098007	58870.660156
153.066803	26486.259766
154.050903	26174.060547
171.077499	3301752.0
172.061493	299253.0
172.079102	10419.889648
201.071106	14587.570312
201.289001	23370.089844
202.872696	25909.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124909
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicyluric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124909
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124909
SCANS=5298
55.395302	236404.203125
65.039398	5101554.0
65.0438	780905.8125
74.024498	2400563.0
75.024002	407731.59375
92.026703	237428.296875
93.026901	4559789.0
93.034302	142659008.0
93.041702	15242540.0
93.044998	4882522.0
100.003799	1046258.0
107.050201	286484.09375
112.2174	239709.796875
118.030197	322918.3125
121.029404	3001756.0
137.024307	1029857.0
145.617401	245329.90625
148.039993	805036.3125
150.055893	87277456.0
150.070801	4985678.0
150.076996	2749622.0
173.518906	972514.3125
178.180099	249567.296875
183.398895	270910.90625
194.045807	20833270.0
194.066895	908308.3125
194.076706	780687.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124910
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicyluric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124910
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124910
SCANS=5299
65.039398	5531941.0
65.043602	894435.625
74.024498	2692504.0
93.027	5664666.0
93.034401	161150704.0
93.041801	18687750.0
93.045097	5381801.0
96.725304	529248.0
100.004204	979639.6875
121.029404	3528041.0
136.041397	490906.59375
137.024796	993177.625
148.041107	974610.375
150.055893	97062040.0
150.070999	6027498.0
150.077194	3059507.0
173.498001	1843788.0
194.045898	21247460.0
194.0672	1092688.0
202.101593	219.529999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124911
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicyluric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124911
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124911
SCANS=5300
50.747101	407503.6875
53.243698	492293.6875
65.039398	3877877.0
65.043602	697328.6875
74.024498	1939259.0
81.439201	539891.125
93.034302	129854496.0
93.041801	14181850.0
93.044998	4581576.0
100.0037	1186319.0
112.0746	531478.375
121.029297	2846437.0
121.3367	469642.09375
136.040497	459431.6875
137.024002	1320372.0
150.055893	82333424.0
150.070908	4528682.0
150.076996	2785010.0
194.0457	19400010.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124912
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicyluric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124912
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124912
SCANS=5301
65.039398	3308329.0
65.043701	612557.6875
74.024399	1879609.0
74.833199	390752.40625
76.198402	439853.3125
85.557701	440762.3125
92.026901	433896.8125
93.026901	3699159.0
93.034302	117391904.0
93.041702	12759520.0
93.044998	3805819.0
93.454102	405614.09375
100.003799	1268811.0
100.010498	438168.40625
121.029198	2385823.0
137.025101	726670.625
145.849899	537287.625
148.041199	675130.0
150.055893	70810432.0
150.070908	3947925.0
150.077103	2256878.0
193.407303	498132.3125
194.0457	16605530.0
194.067001	840312.125
199.333694	405357.5
203.861099	372453.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124913
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicyluric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124913
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124913
SCANS=5302
59.785099	296850.8125
62.840099	220084.90625
65.039398	2092782.0
65.043602	390395.8125
67.941803	257530.40625
72.987801	241695.59375
74.024399	1291670.0
75.023903	271350.3125
93.026901	2155846.0
93.034302	70282224.0
93.041702	7595091.0
93.044998	2289588.0
99.875603	300979.1875
100.003899	567492.1875
121.029297	1360163.0
137.024704	543039.1875
148.040695	349000.09375
150.055893	41995140.0
150.070801	2380802.0
150.076996	1297865.0
173.496307	817392.875
194.045807	10448170.0
194.066895	507826.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124914
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicyluric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124914
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124914
SCANS=5303
79.296997	158901.296875
82.595703	146943.0
84.860603	137069.203125
93.0345	2534146.0
93.041603	312592.5
100.003799	5676406.0
100.012001	558891.8125
132.045105	441284.40625
136.041	287588.5
137.024399	5695546.0
137.037003	377610.90625
150.055893	206694304.0
150.070801	12680530.0
150.077103	7013537.0
173.518799	598875.625
176.035294	1686335.0
194.045502	579006.0
202.101395	208.339996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124915
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicyluric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124915
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124915
SCANS=5304
53.869999	489642.8125
60.4188	429759.8125
93.0345	1641377.0
99.367203	519035.09375
100.0037	5239158.0
106.633003	444376.59375
124.338097	539016.125
137.024307	5164917.0
150.055893	182653200.0
150.070908	10672520.0
150.076996	6113003.0
176.035294	1502389.0
202.102203	492.380005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124916
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicyluric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124916
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124916
SCANS=5305
54.502499	245202.296875
60.7332	288482.59375
71.4058	303464.90625
93.0345	875948.625
100.003799	2337798.0
111.2649	325630.0
124.930702	313703.1875
137.024094	2587267.0
150.055893	88218416.0
150.070908	5172135.0
150.076996	2886411.0
159.582199	290550.8125
176.035599	815119.3125
202.102097	472.820007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124917
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicyluric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124917
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124917
SCANS=5306
64.189903	129864.296875
82.856598	118287.101562
93.034698	254788.90625
100.0037	567625.5
137.024399	560284.375
145.639893	127484.398438
150.055893	21735470.0
150.070908	1337428.0
150.077103	693429.375
202.101593	432.279999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124918
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicyluric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124918
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124918
SCANS=5307
65.039703	13754460.0
67.976898	641434.875
74.024803	6223784.0
80.470802	535894.8125
93.0345	403136000.0
94.357201	584615.875
100.003899	3646424.0
121.029701	6358372.0
123.044601	787446.5
136.041	820411.0
137.024597	2455126.0
139.718994	649409.375
148.040497	1633491.0
150.056198	200180400.0
150.849792	596604.125
194.046005	43827820.0
201.071396	699387.3125
201.292007	994006.125
202.870697	845153.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124919
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicyluric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124919
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124919
SCANS=5308
65.039703	14011100.0
71.577599	632455.1875
74.0205	999810.625
74.024696	7793591.0
92.026604	834481.8125
92.787498	961704.8125
93.0345	429639808.0
93.282204	1140137.0
100.003899	3571575.0
107.050598	579662.375
121.029404	6667276.0
136.040207	1047339.0
137.024506	2656979.0
143.506393	669627.125
148.040405	1540084.0
149.551407	841943.8125
150.056198	205179392.0
150.564102	757373.6875
173.483994	1503529.0
194.046005	40658580.0
201.071396	1015375.0
201.288605	2965260.0
202.873398	3017217.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124920
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicyluric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124920
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124920
SCANS=5309
65.039597	12592990.0
74.024696	8185000.0
75.023804	825810.6875
84.655403	668736.625
92.026398	864378.0
92.786598	1022235.0
93.0345	417937312.0
93.283096	702994.3125
100.003998	4196430.0
107.050598	647066.3125
118.030701	817361.6875
121.029602	6895612.0
135.952606	716702.125
137.0242	1904567.0
148.040497	1583112.0
150.056107	230918592.0
194.046005	46336968.0
201.070602	743411.875
201.286301	1985655.0
201.474701	889782.6875
202.876694	1940588.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124921
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicyluric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124921
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124921
SCANS=5310
51.252399	629531.625
55.937801	620789.0
65.039497	13766060.0
74.024498	7773138.0
75.0242	932019.875
80.000504	607831.8125
93.034302	457455200.0
93.282303	782173.625
100.003799	4126521.0
107.050201	1113390.0
118.028801	644089.1875
121.029297	8265647.0
137.024094	1928263.0
148.040405	3314336.0
150.055893	232536400.0
173.503693	2047610.0
194.045898	50270920.0
201.071594	1449631.0
201.289597	2023295.0
202.873306	2082356.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124922
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicyluric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124922
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124922
SCANS=5311
55.637402	699863.3125
65.039597	14701040.0
68.338699	621233.625
74.024696	7322767.0
77.865997	626373.3125
92.026299	941392.1875
93.0345	420154688.0
93.281998	970927.375
99.686203	663347.625
100.003799	4524384.0
121.029503	8196879.0
123.044601	833520.125
137.024506	2700965.0
148.0401	1786201.0
150.056107	202761408.0
179.909698	705997.5
184.026199	811990.6875
194.046005	39516248.0
201.070999	959273.8125
201.288803	2549720.0
202.873398	2073540.0
203.386597	725242.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124923
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicyluric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124923
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124923
SCANS=5312
93.034599	4577672.0
96.791702	639623.125
100.003899	14860210.0
105.135201	798205.5
114.496399	617954.3125
134.5056	686752.875
137.024506	13475280.0
149.550293	1639505.0
150.056	525856384.0
150.563995	1093297.0
156.635895	628531.625
165.269394	725251.875
173.484207	1122237.0
176.035095	4376540.0
201.071701	951622.6875
201.288406	3538529.0
202.873093	3463497.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124924
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicyluric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124924
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124924
SCANS=5313
79.1129	689064.875
93.0345	4763804.0
98.405899	644763.8125
100.003799	16814410.0
110.105301	708912.625
137.013794	1098937.0
137.024307	14935830.0
150.056	530401504.0
150.563507	731773.5
151.060699	693745.0
176.035095	4527299.0
201.070602	1264465.0
201.289597	1361844.0
202.872498	1319284.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124925
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicyluric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124925
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124925
SCANS=5314
61.378601	556813.625
67.949402	548300.875
93.0345	4831040.0
100.003799	16080530.0
100.380898	627186.8125
101.931801	638301.1875
102.867401	635971.0
132.046005	858323.3125
137.014008	918426.375
137.024307	14453510.0
137.514297	637822.375
149.550095	1193917.0
150.056	539091584.0
150.563202	924771.3125
176.035095	5207893.0
179.195694	602385.875
194.046997	785340.6875
198.884094	691657.8125
201.289093	2570149.0
202.873596	2194543.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124926
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicyluric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124926
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124926
SCANS=5315
50.272499	588817.1875
72.449097	665509.0
86.753799	643246.625
93.0345	4374458.0
100.003799	15008860.0
120.0634	612262.375
137.024307	12565190.0
148.671799	680705.125
149.551193	1018907.0
150.056	481129408.0
150.562897	919482.3125
176.035095	5145254.0
183.129898	705357.8125
185.484894	716703.0
201.071793	1463935.0
201.291397	2706626.0
202.871002	2940350.0
205.301102	771777.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124927
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicyluric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124927
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124927
SCANS=5316
50.1833	639206.875
52.135502	690019.125
56.5061	607398.8125
59.6381	659073.8125
63.502102	617029.375
69.9347	723870.625
78.327202	692585.1875
93.034599	3404478.0
100.003899	11474360.0
137.024506	11212800.0
150.056	392218400.0
150.564896	756092.3125
176.034897	3426325.0
201.289993	1838599.0
202.871796	1531089.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124928
PEPMASS=212.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indoxyl sulfate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124928
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124928
SCANS=5317
50.8041	992350.125
51.7318	904327.5
63.542801	1011110.0
79.951302	9280489.0
79.9571	289013408.0
79.962997	38400480.0
79.965797	11669880.0
80.964897	115558304.0
80.970901	15074000.0
80.973801	4343166.0
85.480598	1087343.0
92.050301	14200590.0
102.949203	990549.375
120.045601	1566734.0
120.916702	1049977.0
124.479103	1081054.0
132.045303	91344864.0
132.0578	6032061.0
143.208405	1047932.0
159.124207	998560.625
169.828293	1058198.0
212.002197	187537600.0
212.027603	6587430.0
212.037598	5647346.0
222.4021	1082657.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124929
PEPMASS=212.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indoxyl sulfate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124929
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124929
SCANS=5318
73.646599	838440.625
74.4403	895204.8125
78.880096	862762.375
79.951302	9011874.0
79.9571	259454400.0
79.962997	35253480.0
79.965797	9326837.0
80.964897	106265400.0
80.970901	14546100.0
80.9739	3445249.0
88.149399	1044884.0
92.050201	13392500.0
92.057297	1553760.0
107.518402	926273.6875
120.045502	1155907.0
132.045303	80347104.0
132.057693	5427536.0
150.162201	997375.375
166.195099	877007.1875
212.002197	164108800.0
212.027405	5999692.0
212.037598	4551049.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124930
PEPMASS=212.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indoxyl sulfate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124930
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124930
SCANS=5319
66.630699	813718.375
68.5298	865936.625
68.817001	809499.625
79.951302	8166497.0
79.9571	227430304.0
79.962997	30650500.0
79.965797	8494416.0
80.964897	90135056.0
80.971001	12526410.0
80.9739	2590856.0
92.050301	11928930.0
94.010803	996485.1875
119.495003	855128.8125
120.045998	1313366.0
132.045395	71641376.0
132.057693	4389369.0
132.0625	2681519.0
142.371902	947671.625
212.002304	127515800.0
212.027405	4632559.0
212.037903	3627637.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124931
PEPMASS=212.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indoxyl sulfate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124931
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124931
SCANS=5320
51.794498	474162.1875
60.396198	524189.5
79.951302	6330112.0
79.9571	179167296.0
79.962997	24245460.0
79.965797	6222419.0
80.958801	2526297.0
80.964897	76166016.0
80.971001	10193160.0
80.973801	2647458.0
92.050301	10381200.0
120.045898	876259.8125
132.045395	64547592.0
132.0578	4506662.0
132.062897	2163965.0
136.040405	584138.625
212.002304	110644800.0
212.027496	3979570.0
212.037796	3176923.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124932
PEPMASS=212.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indoxyl sulfate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124932
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124932
SCANS=5321
60.031502	517726.5
64.549103	627631.125
74.256302	581632.375
78.627899	559804.625
79.951302	5022463.0
79.9571	142518208.0
79.962997	19033410.0
79.965797	4655107.0
80.964897	56317480.0
80.971001	7197349.0
80.973801	1577740.0
92.050301	8744772.0
110.637001	600268.0
122.2453	522752.40625
131.037598	683736.875
132.045395	47196840.0
132.0578	2941334.0
152.632797	514337.09375
162.458603	712944.625
173.517807	1169407.0
212.002304	83641104.0
212.027695	3282837.0
212.037598	2121549.0
212.165695	509994.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124933
PEPMASS=212.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indoxyl sulfate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124933
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124933
SCANS=5322
53.455799	1097889.0
79.9571	54628980.0
79.963097	7249779.0
80.959	8232082.0
80.964996	233136400.0
80.971001	32133670.0
80.9739	8370679.0
120.045303	3386825.0
132.045395	33437860.0
132.057495	2173148.0
180.418106	1069905.0
195.668793	1022945.0
202.101593	348.630005
212.002396	11282090.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124934
PEPMASS=212.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indoxyl sulfate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124934
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124934
SCANS=5323
70.363701	903059.5
70.640198	921266.375
70.778999	948600.875
79.9571	48912880.0
79.962997	6787655.0
80.959	6731257.0
80.964996	212607600.0
80.971001	28998600.0
80.9739	7358559.0
107.7015	1176599.0
108.555099	1084257.0
120.045601	2886200.0
132.045395	31983950.0
132.057602	1841154.0
134.899796	1011870.0
163.520599	1091949.0
181.041107	1441611.0
202.101501	377.48999
212.002304	11338260.0
215.9375	1319849.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124935
PEPMASS=212.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indoxyl sulfate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124935
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124935
SCANS=5324
56.451199	1040571.0
61.9925	1119387.0
79.9571	54205072.0
79.963097	7434484.0
80.959	7424297.0
80.964996	221932496.0
80.971001	29312640.0
80.9739	7904353.0
92.189003	1066520.0
92.762604	948333.125
95.615402	1174018.0
97.382202	1106058.0
120.045197	3416278.0
132.045395	31872620.0
132.057495	2005619.0
173.517105	2470125.0
202.101105	470.779999
212.002502	11894750.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124936
PEPMASS=212.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indoxyl sulfate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124936
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124936
SCANS=5325
56.491299	1011094.0
72.336601	970023.8125
79.9571	49279060.0
79.962997	7016915.0
80.235001	1045477.0
80.959	6610825.0
80.964897	208923008.0
80.971001	28858950.0
80.9739	7336884.0
99.138702	1151332.0
120.045502	3648455.0
132.045395	31316480.0
132.057495	2182121.0
202.101395	330.130005
212.002502	10324170.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124937
PEPMASS=212.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indoxyl sulfate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124937
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124937
SCANS=5326
54.224499	802338.125
54.764702	777199.125
56.058498	815615.625
78.2742	825896.125
79.183502	884380.625
79.9571	34242740.0
79.962997	5056784.0
80.959099	5366267.0
80.964897	146109296.0
80.971001	20789570.0
80.9739	4754805.0
120.045502	2651409.0
132.045395	20574210.0
202.101501	385.649994
212.002594	4854805.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124938
PEPMASS=212.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indoxyl sulfate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124938
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124938
SCANS=5327
50.733898	2947425.0
55.486599	3597310.0
56.045399	2951188.0
58.651199	3382817.0
71.204903	3657084.0
79.957199	1650409984.0
80.964897	726857472.0
82.362	3260409.0
92.0504	94790600.0
120.045197	9249200.0
132.045395	522454112.0
135.052704	3404080.0
190.345505	3236912.0
201.290405	3665703.0
202.871399	4831352.0
212.002396	915124224.0
212.232803	3409455.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124939
PEPMASS=212.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indoxyl sulfate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124939
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124939
SCANS=5328
54.8382	2805449.0
59.225399	2943059.0
79.9571	1768135040.0
80.154701	4071498.0
80.964897	702294976.0
80.970497	22520040.0
92.044701	5075903.0
92.050301	96357856.0
110.893303	3207755.0
120.045502	6270294.0
132.045502	491443104.0
152.921097	3512237.0
201.289795	8030192.0
202.873001	8632412.0
212.002396	894999680.0
216.654205	3620769.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124940
PEPMASS=212.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indoxyl sulfate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124940
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124940
SCANS=5329
71.166	3617804.0
79.957298	1807515008.0
80.965103	724525696.0
92.044502	6153205.0
92.050499	98296096.0
120.045898	6911484.0
131.037598	3931342.0
132.045593	520361600.0
173.487701	5454444.0
212.002304	907039104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124941
PEPMASS=212.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indoxyl sulfate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124941
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124941
SCANS=5330
79.9571	1735886976.0
80.154701	3427832.0
80.964897	683492672.0
80.973396	16987860.0
89.9058	3046458.0
92.050301	93946384.0
104.027199	3301335.0
108.185699	3191021.0
120.045303	6085700.0
130.158798	3367273.0
131.037903	4720260.0
132.045502	488113216.0
173.484406	4058411.0
201.071304	5342583.0
201.288895	7498717.0
202.873398	7595779.0
212.002396	824060416.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124942
PEPMASS=212.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indoxyl sulfate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124942
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124942
SCANS=5331
79.957298	1122579968.0
80.965103	454361504.0
82.099197	3062508.0
92.050499	61866992.0
95.226402	3077369.0
120.045799	3461818.0
132.045593	311995008.0
201.289505	9189720.0
202.873306	9014436.0
212.002396	551096000.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124943
PEPMASS=212.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indoxyl sulfate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124943
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124943
SCANS=5332
79.957199	45812680.0
80.964897	240453200.0
81.165398	155771.296875
92.050301	194478.90625
120.036598	235864.5
120.045303	3751604.0
132.045502	32745180.0
148.040405	277450.59375
184.986603	141424.40625
212.002304	161335104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124944
PEPMASS=212.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indoxyl sulfate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124944
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124944
SCANS=5333
56.510899	2270348.0
73.435997	2193598.0
75.700401	2122678.0
77.693901	2158024.0
79.957001	240911504.0
80.964798	1101324032.0
120.045303	19893990.0
132.045395	134361104.0
148.401901	2268304.0
173.485306	3742795.0
188.673294	2302410.0
201.070999	2825927.0
201.290207	4750958.0
202.874207	5090481.0
212.002304	37221328.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124945
PEPMASS=212.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indoxyl sulfate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124945
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124945
SCANS=5334
56.385601	2542152.0
75.409897	2491027.0
79.957001	243238000.0
80.964798	1000795008.0
83.418503	3252959.0
85.194199	2611945.0
120.045097	17101350.0
132.045303	122125504.0
152.667404	3767471.0
156.918793	3411117.0
201.070801	4668254.0
201.289001	13130920.0
202.873993	11955610.0
212.002197	35702560.0
213.463699	3264537.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124946
PEPMASS=212.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indoxyl sulfate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124946
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124946
SCANS=5335
54.098801	3333557.0
55.667198	2868821.0
58.196899	3431599.0
65.464104	3180911.0
79.957001	219652608.0
80.964699	1002241024.0
92.398102	3083957.0
120.045303	14557090.0
132.034698	6927670.0
132.045303	126598704.0
173.486603	4368392.0
199.5746	3589161.0
201.070694	4632002.0
201.2883	5025689.0
202.873505	4371152.0
212.002396	27299390.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124947
PEPMASS=212.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indoxyl sulfate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O
INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)
INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124947
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124947
SCANS=5336
68.518997	2881427.0
69.937897	2787598.0
79.957001	62928200.0
80.964798	285621184.0
120.045303	3641630.0
126.6259	3321333.0
132.045303	34747088.0
146.522995	3007908.0
173.486801	3071868.0
198.212906	3219866.0
198.934692	3158476.0
202.872192	4443928.0
212.002304	8153987.0
218.942307	3013881.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124948
PEPMASS=217.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylserotonin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124948
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124948
SCANS=5337
55.191399	8184.490234
56.836201	8514.269531
57.387402	8129.720215
58.0261	65139.351562
58.029598	1872092.0
58.033298	406868.59375
58.035198	81217.390625
90.034401	8154.620117
116.050499	43453.898438
117.022202	19023.330078
129.058502	22963.890625
130.042496	9588.389648
130.066101	240778.703125
130.078003	15169.5
131.037506	529024.125
131.050003	67393.773438
132.045303	61325.03125
144.045303	142320.0
145.052902	34826.078125
146.061096	112607.296875
148.076706	26300.400391
154.023193	8072.629883
156.045197	14303.360352
157.053101	503112.0
158.060898	2323082.0
158.077301	133543.296875
158.083694	76912.617188
173.497498	14397.830078
175.087708	54051.101562
205.165695	9384.950195
217.098297	3898308.0
217.123703	155827.09375
217.134506	123336.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124949
PEPMASS=217.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylserotonin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124949
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124949
SCANS=5338
52.738899	25848.080078
58.029598	2417792.0
58.033298	488780.59375
58.035099	93006.40625
61.82	25048.140625
66.8713	24823.640625
91.941498	28465.070312
96.362396	27427.619141
116.050201	85874.429688
129.058304	34399.019531
130.065994	317034.6875
131.037506	630672.5
131.050095	102384.703125
132.045898	63351.050781
135.264801	32168.080078
144.045303	148776.796875
146.061096	123741.796875
148.077606	53892.429688
157.053101	657248.625
157.069	53866.410156
158.060898	2842189.0
158.077301	152532.5
158.083603	92452.632812
173.497604	64956.738281
175.088501	65711.773438
202.102997	261.829987
202.110901	27678.699219
217.098297	5090955.0
217.123505	184245.203125
217.134705	157715.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124950
PEPMASS=217.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylserotonin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124950
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124950
SCANS=5339
56.871101	28456.310547
58.029598	1802550.0
58.033298	380423.1875
60.758099	27200.160156
78.873299	26795.130859
80.226601	33894.980469
130.065994	252614.59375
131.037506	525043.625
131.049606	61457.46875
132.045593	59641.308594
136.930405	31448.919922
139.846207	35494.46875
144.045197	159609.796875
145.053406	40198.449219
146.061096	105316.601562
157.053207	486048.59375
158.060898	2287355.0
158.077103	122005.0
175.088501	52718.179688
176.247894	34311.191406
202.101807	235.130005
217.098297	3948837.0
217.123901	149004.90625
217.133896	125897.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124951
PEPMASS=217.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylserotonin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124951
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124951
SCANS=5340
58.029598	1284407.0
58.033199	256730.40625
58.035198	56228.378906
115.737099	27436.949219
116.051102	55485.988281
130.066193	165694.0
131.037506	347420.09375
131.049393	58040.03125
132.046097	29538.470703
144.046097	81793.757812
146.061493	50996.640625
153.110199	28234.929688
157.053101	296045.0
158.060898	1537567.0
173.519608	50003.710938
175.087799	48582.96875
203.640396	28284.279297
217.098297	2670285.0
217.123306	107829.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124952
PEPMASS=217.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylserotonin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124952
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124952
SCANS=5341
58.029598	574866.875
58.033298	125269.296875
59.7019	17537.0
76.320801	17032.779297
87.281197	18156.519531
96.620796	20339.949219
100.270203	19878.619141
130.066193	94045.570312
131.037506	182266.40625
131.049698	41081.199219
132.045502	25751.259766
132.6651	19193.470703
137.064697	17467.650391
144.045593	50911.46875
145.052505	20455.539062
146.061203	41800.441406
157.053207	163097.796875
158.061005	717063.375
173.498505	63104.371094
202.100998	288.790009
217.098297	1241224.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124953
PEPMASS=217.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylserotonin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124953
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124953
SCANS=5342
51.4604	165648.09375
52.323002	200903.0
58.0298	21356080.0
73.8293	142204.796875
106.660797	193511.59375
116.050201	410201.8125
121.029404	848063.875
130.066299	2281485.0
131.037704	4588255.0
131.050095	464202.0
132.045807	435520.1875
144.045395	1259374.0
145.052795	368673.40625
146.060806	1014173.0
157.053406	4282808.0
158.061295	19324810.0
173.484207	335080.6875
175.087296	534651.625
201.071106	366552.1875
201.289307	473291.59375
202.872406	473272.6875
217.098206	29969780.0
218.100006	260286.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124954
PEPMASS=217.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylserotonin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124954
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124954
SCANS=5343
58.0298	22171250.0
60.188702	193067.796875
65.724602	171389.40625
73.516502	160294.703125
116.050499	282095.3125
117.022499	210646.40625
121.0298	919466.125
122.114098	167676.5
129.058807	241796.203125
130.066193	2627090.0
131.037796	4484542.0
131.048996	194870.796875
132.045395	613238.3125
144.045502	939994.375
145.052704	435264.6875
146.061203	1087298.0
148.076996	260418.59375
157.053497	4672798.0
158.061295	22293400.0
175.087402	250102.5
179.506393	161180.296875
187.437897	193869.40625
201.071198	282039.09375
201.289398	557740.625
202.872803	428854.6875
204.030594	189960.40625
217.098297	37914000.0
218.100494	355901.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124955
PEPMASS=217.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylserotonin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124955
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124955
SCANS=5344
58.0298	23783340.0
116.050499	674766.625
121.029701	789396.125
130.066406	2882483.0
131.037796	5442859.0
131.048996	436662.59375
132.045502	537363.8125
144.045502	1355011.0
145.052994	394894.40625
146.061203	1030911.0
148.076599	283554.3125
152.370407	207173.09375
157.053497	4539772.0
158.061295	26568150.0
173.503006	477258.0
175.087402	817398.875
196.250793	201111.90625
201.070206	277328.3125
201.285995	710493.3125
202.876099	681118.625
217.098206	46061680.0
218.100998	393914.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124956
PEPMASS=217.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylserotonin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124956
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124956
SCANS=5345
57.276699	158749.0
58.0298	24001180.0
63.632099	180224.203125
67.037399	175580.296875
71.6623	171353.203125
85.4067	180276.296875
116.050797	296918.59375
117.0224	219206.59375
121.029404	647863.125
130.066299	2471405.0
131.037796	5000712.0
131.049301	378610.09375
132.045502	630078.3125
144.045502	1142498.0
145.053604	311566.09375
146.061295	1140621.0
148.076294	382152.09375
157.053497	4871292.0
158.061295	24850020.0
175.087402	638015.625
201.070801	328295.6875
201.288193	575556.125
202.874207	535299.125
217.098206	45679580.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124957
PEPMASS=217.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylserotonin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124957
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124957
SCANS=5346
53.436901	169408.0
58.0298	17086870.0
61.8675	172321.5
74.260399	166161.0
77.953201	161038.703125
95.0495	172661.5
96.719101	169080.296875
115.771797	147751.296875
116.050201	348732.1875
121.029602	1288435.0
130.066299	1795480.0
131.037704	3334364.0
132.045395	377150.5
144.045395	885904.3125
145.053406	204614.40625
146.061203	939565.3125
157.053497	3390897.0
158.061295	18187010.0
175.087708	501052.1875
176.880005	205234.703125
201.070602	300069.59375
201.288406	681159.1875
202.874893	647424.3125
217.098206	30784430.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124958
PEPMASS=217.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylserotonin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124958
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124958
SCANS=5347
55.0509	115447.601562
57.586201	107079.0
64.691299	113569.601562
90.357002	111306.898438
121.029404	568491.1875
126.756302	109764.898438
130.065994	337447.5
131.037598	1311279.0
131.049194	224280.90625
132.045197	218521.203125
146.061005	1655257.0
148.076508	137665.0
157.053406	219355.703125
158.061203	66488060.0
159.064606	382080.3125
163.477005	135445.5
169.479095	131012.398438
173.503006	167433.703125
175.087601	2180792.0
176.909698	112019.101562
199.087097	349528.59375
201.072098	162142.796875
217.098099	6772062.0
218.099701	119719.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124959
PEPMASS=217.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylserotonin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124959
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124959
SCANS=5348
57.742901	146290.296875
70.909798	140383.296875
97.009399	180861.09375
121.029602	564461.0
130.066299	505539.3125
131.037796	1887573.0
131.049393	320253.3125
132.045395	312846.59375
146.061005	2460492.0
157.053894	190762.703125
158.061203	90256992.0
159.063507	248146.40625
173.501495	227031.296875
175.087708	3265611.0
199.087799	473434.90625
217.098099	10146380.0
218.100006	298179.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124960
PEPMASS=217.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylserotonin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124960
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124960
SCANS=5349
116.050201	254772.703125
121.028999	237254.5
130.066193	711042.0
131.037704	2050488.0
131.048492	306249.6875
132.045502	413053.59375
146.061005	2867565.0
157.053894	439107.0
158.061203	104079504.0
159.064301	715392.3125
175.087494	3873250.0
175.104401	305357.09375
199.087799	666980.8125
201.071198	356544.09375
201.287399	489692.3125
202.875397	554917.875
203.132095	185063.796875
207.335602	189477.59375
217.098099	10617700.0
218.100296	214033.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124961
PEPMASS=217.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetylserotonin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCc1c[nH]c2c1cc(cc2)O
INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124961
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124961
SCANS=5350
55.574799	229539.90625
57.1623	221284.703125
95.942497	236478.5
112.741501	245097.203125
121.029297	354234.40625
130.065994	385121.8125
131.037903	1232724.0
146.061295	2368073.0
146.769302	212090.703125
158.061295	64886792.0
173.484207	483929.3125
175.087494	1970366.0
201.071198	643515.125
201.286804	892151.3125
202.875305	772150.0
216.734207	234262.0
217.098099	5470770.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124962
PEPMASS=257.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-(beta-D-ribofuranosyl)thymine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124962
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124962
SCANS=5351
59.013599	50231.351562
64.051003	8527.400391
69.034599	8152.919922
71.013603	35990.859375
80.050301	184007.0
80.056198	25534.400391
83.050201	15913.339844
89.024902	10126.269531
94.066399	9836.19043
95.038002	12437.139648
96.045303	455938.90625
96.053001	49081.339844
97.029297	33311.730469
98.060898	61399.679688
101.025002	9255.040039
108.045403	28325.710938
109.0168	30097.910156
109.0299	8617.469727
109.040703	14266.169922
110.061699	10697.349609
111.044998	46279.121094
117.020302	11456.030273
122.060997	69897.828125
123.056396	15633.629883
124.040199	1618097.0
124.051598	116149.398438
124.056198	53254.859375
125.0355	1215649.0
125.046898	88115.273438
125.051804	42167.78125
126.252701	8221.419922
132.030197	23605.109375
136.040405	43559.539062
138.055206	10984.830078
140.071701	26239.369141
142.050797	141716.5
152.071503	35271.890625
154.050995	91388.117188
167.046204	1514724.0
167.063705	75645.296875
167.070908	50543.121094
184.061295	68935.867188
197.057007	10242.849609
214.072098	167090.40625
257.078003	1597147.0
257.126099	44498.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124963
PEPMASS=257.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-(beta-D-ribofuranosyl)thymine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124963
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124963
SCANS=5352
56.617298	7572.160156
59.013599	57400.878906
71.013603	36351.808594
80.050301	195449.59375
80.056099	23455.160156
89.0243	12626.419922
95.037697	12307.959961
96.045197	472018.5
96.052902	45869.558594
96.056702	17293.199219
97.0298	16812.310547
98.060799	81735.59375
108.045601	19395.820312
109.0168	33519.230469
109.0243	12340.089844
109.040802	19200.490234
109.367897	7327.140137
110.061699	12616.540039
111.044899	43437.660156
122.060898	76571.742188
123.055901	10890.669922
124.0401	1521708.0
124.051498	103329.898438
124.056099	52407.53125
125.0354	1237721.0
125.046898	90372.273438
125.051498	37215.890625
132.030197	25077.929688
136.0401	53452.980469
140.035095	9273.169922
142.050705	138591.40625
152.072098	17121.609375
154.050797	83952.773438
167.046097	1438860.0
167.063507	64531.179688
167.070694	52199.441406
170.082504	8179.430176
184.061401	57683.921875
197.0569	15716.200195
207.1203	9659.410156
214.072098	159634.90625
257.077911	1543983.0
257.126007	45387.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124964
PEPMASS=257.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-(beta-D-ribofuranosyl)thymine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124964
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124964
SCANS=5353
53.0937	8637.209961
59.013599	49745.898438
63.707401	7982.209961
66.278198	6765.439941
69.034698	8925.599609
71.013603	30990.240234
80.0504	160348.796875
80.056198	18935.140625
80.165001	10431.639648
83.0504	12819.25
92.077003	7440.549805
95.037399	12635.740234
96.045197	375197.1875
96.053001	42507.640625
97.029602	12847.75
98.060898	68712.710938
103.513	7974.450195
108.045197	24349.5
109.0168	29027.710938
109.030296	9966.839844
109.0401	19658.019531
110.061798	12387.370117
111.044899	45399.339844
122.060898	64978.859375
123.057198	11613.209961
124.040199	1342573.0
124.051498	103537.203125
124.056297	40905.46875
125.0355	1123175.0
125.046997	83002.273438
125.051598	36789.109375
132.030304	26358.019531
134.958603	7751.990234
136.040405	38331.808594
140.072006	9748.450195
141.786896	8912.879883
142.050797	127022.0
152.072693	19944.880859
153.776901	8205.349609
154.050797	80850.890625
166.050598	12976.969727
167.046204	1399928.0
167.063705	71045.148438
167.071106	45272.140625
172.089996	9070.900391
173.498398	20474.380859
184.061295	61675.121094
197.056107	14342.200195
214.072205	144522.0
257.078003	1496922.0
257.111298	48298.050781
265.877502	8607.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124965
PEPMASS=257.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-(beta-D-ribofuranosyl)thymine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124965
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124965
SCANS=5354
59.013699	22428.400391
71.013901	21521.710938
80.050301	95987.523438
95.0382	9275.759766
96.045197	219796.40625
96.052902	23931.75
98.047096	7700.629883
98.060898	39723.269531
108.046303	9666.980469
109.017403	16064.570312
110.061699	9632.25
111.045601	15795.919922
120.857399	9209.519531
122.060997	39921.929688
124.040199	809384.375
124.051498	61988.660156
125.0354	615785.125
125.046997	43704.078125
132.030106	15438.519531
136.040604	23795.960938
142.050797	73820.273438
152.072098	18169.960938
154.050903	45006.878906
167.046097	805590.875
167.063599	39255.410156
167.070694	28030.630859
169.934799	8166.919922
184.060898	26383.869141
188.160294	8787.269531
214.072006	97613.023438
257.077911	820405.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124966
PEPMASS=257.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-(beta-D-ribofuranosyl)thymine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124966
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124966
SCANS=5355
57.382301	8420.450195
59.014	9698.150391
69.361298	9312.469727
80.0504	24121.849609
83.273499	8271.349609
93.9058	8073.850098
96.045303	59119.761719
124.040199	205716.90625
124.051102	15813.839844
125.0355	172056.90625
142.0513	21407.339844
167.046204	202969.40625
173.5159	12070.959961
184.061707	13845.610352
214.072006	26726.119141
257.077911	220932.796875
257.109589	8864.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124967
PEPMASS=257.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-(beta-D-ribofuranosyl)thymine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124967
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124967
SCANS=5356
69.2481	8434.620117
71.014297	8878.530273
71.018204	7227.700195
71.930199	7555.709961
73.9403	9250.139648
80.050301	345243.0
80.056297	42561.238281
82.0299	7945.399902
82.940903	7964.25
83.050301	19735.730469
85.846497	8880.830078
87.008904	10603.959961
89.024902	8331.040039
93.034698	20403.089844
96.045197	241082.0
96.052803	26151.300781
97.029602	26324.960938
98.060898	124380.601562
101.024803	14620.969727
108.045303	61199.160156
109.017403	9611.019531
109.040497	104342.5
110.060997	49798.480469
111.044998	116442.296875
111.054497	19589.169922
112.041	10197.419922
117.019203	26049.019531
122.060898	295737.90625
123.056198	94312.84375
124.040199	4785053.0
124.051598	350936.6875
124.056297	164822.40625
125.0354	7927690.0
125.046898	591686.875
125.051697	266317.8125
132.030106	44725.089844
134.061707	14581.540039
135.402496	8587.0
136.040604	20987.539062
138.044006	10063.080078
138.056396	19438.710938
139.051193	24279.380859
140.035507	10739.099609
140.071594	68321.0
141.066803	9314.360352
142.050797	716920.875
142.064697	43860.898438
152.071594	157435.0
153.066498	49753.429688
154.050903	252210.703125
154.065796	14369.070312
162.517303	8513.070312
163.051895	10185.509766
165.066895	55622.570312
166.050797	44893.101562
167.046204	6699369.0
167.063507	339009.3125
167.070801	234636.5
170.082504	58553.179688
178.0513	9872.0
179.046494	32913.789062
179.062302	8890.549805
184.061401	307826.40625
189.834106	8550.410156
195.077499	50234.320312
197.0569	119876.601562
200.459106	9124.379883
213.088303	21338.039062
214.072098	1978726.0
214.0979	73183.34375
214.108704	54866.230469
235.680695	8870.05957
239.067703	103152.5
240.027496	10846.799805
257.078003	469655.09375
258.080414	15225.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124968
PEPMASS=257.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-(beta-D-ribofuranosyl)thymine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124968
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124968
SCANS=5357
67.427696	7458.319824
80.050301	302992.6875
80.056297	41319.308594
83.050201	9530.730469
84.009201	10290.459961
89.024803	12814.370117
93.034698	14089.75
96.045197	248010.203125
96.052803	26301.060547
97.029198	29060.320312
97.035301	9271.219727
98.060898	121429.296875
98.068703	15584.19043
101.024399	22301.099609
108.045303	48628.441406
108.053902	14406.709961
109.040604	112337.703125
110.061096	47425.320312
111.044998	94367.546875
117.019302	34992.050781
122.060898	297111.59375
123.056198	103494.5
124.040199	4587940.0
124.051598	352623.0
124.056297	152052.40625
125.0354	7583423.0
125.046898	555854.875
125.051697	253069.0
132.029999	29642.570312
133.654694	8132.899902
134.061707	12174.360352
136.040298	27361.109375
138.056	9509.219727
139.051407	36172.28125
140.036499	16331.820312
140.071594	66390.351562
141.067398	12866.900391
142.050797	693116.375
142.064697	45060.378906
152.071503	142156.59375
153.066803	45811.640625
154.050903	250387.203125
154.065903	11624.219727
163.050095	9190.19043
165.066895	43295.710938
166.050995	38671.761719
167.046204	6284063.0
167.063599	314363.59375
167.070801	213386.40625
170.081894	51236.128906
179.046005	29498.259766
183.078201	9222.429688
184.061401	262233.6875
193.064606	8682.700195
195.077499	63033.890625
196.062302	9506.05957
197.056503	109903.898438
213.087799	27215.400391
214.072098	2013783.0
214.108795	51946.140625
239.067505	94383.632812
248.741394	8683.780273
257.077911	163420.796875
258.081512	19880.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124969
PEPMASS=257.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-(beta-D-ribofuranosyl)thymine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124969
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124969
SCANS=5358
57.196602	156650.203125
59.014	269226.0
60.798199	130470.0
80.050598	710079.875
85.211899	127226.898438
96.045403	1673792.0
98.061203	271690.09375
111.044899	160106.296875
115.537102	145307.796875
124.040604	4669726.0
125.035896	3574774.0
132.030197	317379.6875
136.040695	191277.203125
142.051498	348248.0
154.050903	210403.5
162.234802	169003.796875
167.046295	4840893.0
173.483597	236689.296875
184.061493	298149.90625
201.290604	505562.3125
202.872101	528191.6875
214.072296	623995.3125
239.839005	146803.796875
257.077911	4823869.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124970
PEPMASS=257.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-(beta-D-ribofuranosyl)thymine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124970
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124970
SCANS=5359
59.013802	211234.296875
63.7159	158295.09375
70.761703	151322.296875
80.050598	755396.875
89.0243	206827.90625
96.045403	2234889.0
98.060699	396408.1875
108.045403	170728.796875
109.016899	193537.5
122.060898	263626.5
124.040497	6839280.0
125.024902	439407.1875
125.035698	5170345.0
132.030594	362969.40625
136.040497	199912.203125
140.072006	203405.90625
142.050995	645863.0
154.051407	274720.8125
158.116592	170588.0
167.046204	7918379.0
176.131104	174153.09375
184.060898	413316.5
201.289001	674230.8125
202.873199	669794.0
214.072296	1051016.0
257.077789	8172862.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124971
PEPMASS=257.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-(beta-D-ribofuranosyl)thymine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124971
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124971
SCANS=5360
53.5439	226870.59375
53.744701	165965.0
54.713501	180869.59375
55.062	171133.203125
57.496101	178517.5
59.013699	230829.59375
80.050301	674884.1875
89.258202	180981.09375
96.045197	1713851.0
104.9328	162716.703125
109.241699	183877.90625
124.040298	4748264.0
125.025002	383026.6875
125.035599	4277061.0
125.044701	148962.59375
132.030197	400381.6875
142.050507	588542.625
154.0522	229144.90625
167.046204	6489873.0
167.061493	389104.59375
173.484299	431758.09375
201.291504	638359.625
202.871094	583223.3125
214.0728	843551.5
257.078003	6605593.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124972
PEPMASS=257.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-(beta-D-ribofuranosyl)thymine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124972
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124972
SCANS=5361
69.924301	178771.796875
73.907799	168282.09375
80.050301	689780.8125
80.727303	179983.0
96.045097	1809871.0
98.060699	265046.90625
108.045403	235413.296875
111.044601	250678.09375
114.227097	244961.09375
124.040199	5249816.0
125.026001	351559.40625
125.0354	3521690.0
132.029404	211169.90625
136.039795	219426.59375
142.050598	231188.796875
154.0504	269170.90625
167.046204	5023161.0
184.061493	325386.8125
201.070801	313649.0
201.290298	580517.8125
202.871002	494190.5
210.368103	252890.203125
214.072601	825765.625
216.334106	228692.59375
220.613907	215671.703125
257.078186	5244771.0
257.130707	259669.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124973
PEPMASS=257.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-(beta-D-ribofuranosyl)thymine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124973
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124973
SCANS=5362
55.495399	184107.0
59.013599	278025.5
59.448502	212984.40625
62.332901	231752.5
79.262703	188182.796875
80.050301	535428.3125
84.442497	198119.90625
96.045097	2109302.0
98.060799	299088.3125
117.893402	221218.5
122.060799	235434.703125
124.040199	5018829.0
125.0355	3605474.0
132.030304	373473.6875
142.050903	574699.3125
154.050293	236628.90625
167.046097	5437287.0
173.485397	495431.1875
184.0616	282386.6875
194.727707	193973.203125
201.070801	368550.09375
201.286896	804692.8125
202.874695	818669.375
214.072403	882168.625
241.192993	198463.296875
247.949203	215536.203125
257.078308	5857355.0
257.106598	390850.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124974
PEPMASS=257.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-(beta-D-ribofuranosyl)thymine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124974
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124974
SCANS=5363
65.703201	170319.90625
80.0504	777964.375
96.045403	507715.1875
96.893303	191847.59375
98.061302	291568.90625
109.040802	369769.5
111.045197	339344.6875
122.060799	945288.375
123.056602	339101.6875
124.040298	14912930.0
125.035599	31612480.0
132.030106	801264.125
140.071594	299797.90625
142.050903	3173738.0
152.072006	400613.40625
153.067001	244154.09375
154.050903	733138.1875
167.046295	26905590.0
168.049393	499920.8125
170.082794	233629.296875
173.483505	374369.59375
184.061295	1906078.0
196.591293	186899.0
197.056595	538869.125
201.071198	266284.6875
201.2883	505827.6875
202.874298	549134.5
213.015396	206061.90625
214.072296	11429210.0
239.068695	465150.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124975
PEPMASS=257.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-(beta-D-ribofuranosyl)thymine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124975
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124975
SCANS=5364
80.050499	764944.3125
81.511902	216218.5
96.045601	489253.1875
98.061302	343360.09375
109.040703	318138.90625
109.856003	211236.703125
111.045197	621600.875
122.061302	880384.8125
123.056099	317607.8125
124.040497	13320140.0
125.035797	30750430.0
132.030502	833476.8125
142.050995	2751580.0
152.071899	489839.90625
153.067093	408585.3125
154.051804	296449.6875
165.067902	347596.3125
167.046295	24979200.0
168.049301	259998.09375
184.061096	1793322.0
197.057007	340763.40625
201.070496	364102.3125
201.291107	669698.1875
202.870804	626667.625
214.072205	11339280.0
237.413803	258554.0
239.067993	535290.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124976
PEPMASS=257.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-(beta-D-ribofuranosyl)thymine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124976
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124976
SCANS=5365
80.050301	770854.375
95.910202	196770.90625
96.0457	529455.375
98.061096	281660.09375
109.041199	345413.1875
111.045097	377222.3125
116.070702	155287.40625
122.061401	677828.125
123.056099	335027.8125
124.040398	13442700.0
124.051201	497139.3125
125.035599	27881320.0
125.046402	942428.125
132.029999	872636.875
142.050903	2610291.0
152.072006	502855.1875
154.051498	380554.0
165.067902	263076.8125
167.046097	24149680.0
167.062698	769456.375
168.049393	337661.3125
184.0616	1773539.0
195.077301	180207.59375
197.057007	329616.59375
201.072205	353673.5
201.288895	748737.8125
202.873306	779411.6875
214.072098	10820630.0
215.074997	315426.3125
239.068405	518068.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124977
PEPMASS=257.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-(beta-D-ribofuranosyl)thymine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124977
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124977
SCANS=5366
67.049698	197466.09375
77.340202	180804.90625
80.050598	755369.8125
96.045403	426187.90625
98.060997	465812.90625
99.624199	207193.90625
109.040802	269909.59375
111.045403	536281.125
122.060997	864049.875
123.056297	510765.8125
124.040497	15501180.0
125.035698	34339540.0
126.039299	282077.90625
132.030502	977451.625
142.050995	2991244.0
152.071594	614768.875
153.066498	321266.40625
154.050995	778070.875
165.067001	286949.3125
167.046295	28271040.0
170.081894	299300.3125
173.484299	411604.3125
184.061493	2166371.0
197.056793	679960.875
201.070496	324728.09375
201.290894	737538.1875
202.871597	742079.125
214.072205	12284170.0
215.075607	250096.0
239.067398	577328.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124978
PEPMASS=257.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-(beta-D-ribofuranosyl)thymine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
INCHI=InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
INCHIAUX=DWRXFEITVBNRMK-JXOAFFINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124978
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124978
SCANS=5367
80.0504	966189.8125
96.045303	392819.90625
98.0606	329191.59375
102.709396	154847.5
109.040901	293381.1875
110.061203	186286.203125
111.045197	352820.40625
117.0187	191477.703125
122.061096	617579.875
123.056503	307257.5
124.040497	12745090.0
125.035698	27929660.0
126.039001	252766.296875
132.030304	941414.875
139.052399	188299.5
140.072006	224047.09375
142.050903	2381383.0
152.071396	565832.3125
153.066605	252535.40625
154.051102	505536.3125
167.046295	22894470.0
168.049103	186329.203125
170.082306	263519.8125
173.504807	341036.3125
184.061401	1685410.0
195.076294	223112.40625
197.056	366404.09375
201.070404	299018.3125
201.289093	700738.3125
202.873199	812746.875
214.072205	10314020.0
239.068695	435895.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124979
PEPMASS=103.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=R-2-Hydroxybutyric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124979
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124979
SCANS=5368
54.219898	23677.339844
55.0186	109532.796875
57.030998	322098.1875
57.034302	8127689.0
57.037899	2082489.0
57.039799	332613.5
57.582802	23490.150391
66.339401	22784.769531
74.427101	24953.269531
74.976997	24245.410156
85.029099	219891.296875
101.024101	218876.5
101.032097	29570.710938
103.031097	330306.3125
103.039703	10211550.0
103.048302	1203171.0
103.052299	346158.40625
142.373093	25126.609375
173.4953	44026.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124980
PEPMASS=103.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=R-2-Hydroxybutyric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124980
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124980
SCANS=5369
55.0187	84674.15625
57.031101	252995.796875
57.034401	6815122.0
57.037899	1755720.0
57.039902	285542.8125
62.932499	18402.769531
71.209702	19281.310547
76.346001	19437.099609
85.029198	185952.296875
85.035698	48246.941406
101.0242	225093.0
101.032097	24435.550781
103.031303	272356.5
103.039902	8522729.0
103.0485	1005884.0
103.052399	292897.1875
110.708603	24997.970703
129.422699	19472.529297
130.194595	20814.589844
155.106506	20621.130859
173.518707	57254.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124981
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=R-2-Hydroxybutyric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124981
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124981
SCANS=5370
51.622799	16975.949219
55.0187	73228.242188
57.031101	162259.40625
57.034302	4473260.0
57.037899	1174729.0
57.039902	199765.796875
65.307999	14886.870117
67.387398	16860.599609
73.584099	14179.780273
79.1194	19079.349609
85.029198	124440.296875
101.0242	127732.796875
103.031303	182504.796875
103.039902	5751973.0
103.048401	696274.875
103.052498	195917.796875
135.263702	19513.710938
204.623398	16932.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124982
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=R-2-Hydroxybutyric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124982
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124982
SCANS=5371
53.4478	6804.069824
57.034302	442618.3125
57.037899	110530.203125
57.039902	16923.349609
85.029404	21468.119141
100.2957	7849.939941
112.712196	8746.75
137.842102	7670.100098
138.028198	6943.620117
139.522598	6928.680176
153.689804	6948.410156
173.519196	18291.650391
202.102097	290.920013
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124983
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=R-2-Hydroxybutyric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124983
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124983
SCANS=5372
55.0187	578705.8125
56.9161	134090.5
57.034401	44831008.0
63.2967	104670.796875
64.567596	110283.601562
85.029297	1139211.0
101.0242	982612.6875
103.039902	32216860.0
160.965805	115387.203125
201.070099	177168.5
201.288895	359338.59375
202.873306	336983.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124984
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=R-2-Hydroxybutyric acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124984
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124984
SCANS=5373
55.0187	454899.90625
57.034401	37246940.0
59.013802	205483.90625
69.583397	97132.132812
85.029297	757706.625
93.833603	90792.539062
101.0243	843481.875
103.039902	26754420.0
145.301193	106582.296875
148.660599	95186.132812
201.070908	140655.09375
201.290405	264013.6875
202.872498	290999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124985
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=R-2-Hydroxybutyric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124985
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124985
SCANS=5374
57.034302	14305990.0
57.039299	490664.8125
67.968399	58016.21875
79.8414	59620.148438
85.029099	444554.6875
94.445602	68630.46875
177.5979	74801.203125
201.070801	152738.09375
201.290405	168908.5
202.871506	175172.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124986
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=R-2-Hydroxybutyric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124986
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124986
SCANS=5375
57.034302	16040770.0
57.039398	477304.09375
62.833801	108806.5
65.075401	114741.796875
84.796799	97844.648438
85.029099	526115.5
149.384094	100523.203125
201.072205	165020.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124987
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=R-2-Hydroxybutyric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124987
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124987
SCANS=5376
50.3582	92689.28125
55.5774	90197.6875
57.034302	14299070.0
85.029099	462179.59375
197.082993	104652.5
201.289505	304150.6875
202.873001	246375.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124988
PEPMASS=103.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=R-2-Hydroxybutyric acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124988
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124988
SCANS=5377
57.0345	11428740.0
85.029404	461309.40625
87.900803	84332.15625
116.409897	80293.359375
125.034798	94318.726562
151.895096	87683.40625
192.7155	80209.273438
201.289505	283657.8125
202.873306	248705.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124989
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxy-2-methylbutyric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=MBIQENSCDNJOIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124989
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124989
SCANS=5378
55.018902	10941.990234
56.138901	5490.0
69.034698	13410.30957
71.045197	69904.273438
71.049896	1770154.0
71.054901	346787.59375
71.057404	67969.140625
73.029503	5610.649902
99.0448	45886.011719
99.925499	307892.3125
99.933701	42243.460938
100.566902	6197.839844
101.024399	5279.339844
106.0532	5626.620117
116.928299	216961.703125
116.938499	24880.800781
117.055397	1839735.0
117.065903	182780.0
117.070602	62618.5
132.590393	5758.52002
145.872604	6271.52002
181.513794	6135.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124990
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxy-2-methylbutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=MBIQENSCDNJOIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124990
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124990
SCANS=5379
51.576199	3136.52002
71.050003	353290.40625
71.055	65953.320312
71.057503	13453.950195
80.555702	3385.540039
80.922302	3335.22998
95.819199	3905.050049
99.045601	7097.109863
121.2108	3503.879883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124991
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxy-2-methylbutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=MBIQENSCDNJOIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124991
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124991
SCANS=5380
51.092499	3156.26001
59.528	3119.050049
62.557899	3531.149902
71.0159	3551.47998
71.049896	322299.09375
71.054901	63683.269531
71.057503	12106.30957
99.045303	9709.879883
107.931801	3643.22998
187.181305	3700.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124992
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxy-2-methylbutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=MBIQENSCDNJOIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124992
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124992
SCANS=5381
53.2813	3645.97998
59.839401	3258.600098
60.199402	2992.280029
70.551903	3432.409912
71.050003	344048.3125
71.055	63589.75
99.045601	8350.94043
136.996002	3686.570068
150.430603	3510.01001
171.745804	3593.26001
202.101593	279.279999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124993
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxy-2-methylbutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=MBIQENSCDNJOIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124993
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124993
SCANS=5382
53.763901	3775.969971
71.050003	342528.0
71.055	62994.71875
71.057297	10721.570312
91.310204	3380.73999
95.405998	3576.919922
96.318001	3912.300049
99.0448	12690.780273
122.314201	4032.889893
179.087601	3766.699951
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124994
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxy-2-methylbutyric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=MBIQENSCDNJOIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124994
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124994
SCANS=5383
55.0186	854631.6875
59.0135	442522.3125
69.034203	1042643.0
71.049896	161004608.0
71.0569	4314144.0
99.044701	3582676.0
99.925301	5772907.0
101.0243	366933.40625
116.706703	346170.90625
116.9282	3774763.0
117.055397	101887504.0
201.070496	597112.8125
201.287399	971483.8125
202.875198	1090240.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124995
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxy-2-methylbutyric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=MBIQENSCDNJOIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124995
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124995
SCANS=5384
55.0186	782509.375
68.6073	357090.59375
69.034401	927163.5
69.714104	373204.3125
71.049896	167302496.0
78.140099	421672.3125
78.343002	360441.0
99.0448	3895398.0
99.9254	5493796.0
116.9282	3741796.0
117.055397	104009904.0
117.4039	374416.6875
140.329895	419936.90625
195.659103	424057.0
201.289993	1346553.0
202.871597	1148093.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124996
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxy-2-methylbutyric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=MBIQENSCDNJOIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124996
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124996
SCANS=5385
55.018501	1085517.0
57.617599	339278.59375
68.235199	374138.59375
69.034302	974529.375
70.153603	347651.09375
71.049797	171889200.0
71.056801	4988826.0
84.202301	438857.09375
93.805199	362648.09375
99.0448	4131237.0
99.918602	369082.5
99.9254	7188186.0
101.023903	452995.0
110.823097	344153.1875
116.9282	4722098.0
117.055397	107394096.0
179.7836	350531.0
201.291397	554845.625
202.871307	610591.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124997
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxy-2-methylbutyric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=MBIQENSCDNJOIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124997
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124997
SCANS=5386
55.0186	1038444.0
59.0135	478180.59375
65.3993	343535.5
69.034203	849840.3125
69.6912	340102.09375
71.049896	161260704.0
71.0569	4486379.0
76.523201	336722.5
99.0448	3944298.0
99.9254	6805187.0
116.9282	4523452.0
117.055397	102195000.0
201.070099	590849.6875
201.291504	987449.8125
202.871307	777935.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124998
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxy-2-methylbutyric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=MBIQENSCDNJOIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124998
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124998
SCANS=5387
55.018799	611767.8125
69.034203	938578.375
70.885498	597503.8125
71.049896	165344992.0
91.126801	446259.3125
91.274696	313755.6875
94.512497	333561.59375
99.044701	3945297.0
99.9254	6529630.0
116.9282	4862552.0
117.055397	106367600.0
123.153603	391671.5
201.070206	523782.3125
201.290298	1289298.0
202.872192	1319665.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006124999
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxy-2-methylbutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=MBIQENSCDNJOIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006124999
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006124999
SCANS=5388
62.556499	307540.3125
71.049896	155927808.0
99.0448	3746527.0
130.004196	335591.1875
168.356995	371326.5
180.682999	353256.90625
198.9608	440537.0
201.070801	520333.0
201.288803	657770.5
202.872894	799999.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125000
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxy-2-methylbutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=MBIQENSCDNJOIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125000
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125000
SCANS=5389
58.921501	371806.3125
70.885597	501371.8125
71.049896	152452000.0
71.056999	3943847.0
99.044601	3289903.0
101.456802	411286.3125
102.749603	348143.40625
201.071198	434209.40625
201.291794	1506031.0
202.870499	1471222.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125001
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxy-2-methylbutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=MBIQENSCDNJOIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125001
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125001
SCANS=5390
71.049896	151183008.0
80.294296	339608.09375
99.0448	3847735.0
108.175598	409009.59375
154.922607	396329.5
201.070297	572640.625
201.288605	1759821.0
202.873505	1758493.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125002
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxy-2-methylbutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=MBIQENSCDNJOIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125002
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125002
SCANS=5391
71.049896	134897200.0
99.0448	3487454.0
201.070602	690504.625
201.290298	1232476.0
202.871704	1159306.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125003
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxy-2-methylbutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)(C(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=MBIQENSCDNJOIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125003
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125003
SCANS=5392
71.049896	119740800.0
83.675201	348188.6875
94.232498	310772.09375
99.0448	2808116.0
107.027901	291026.90625
139.7332	341271.1875
142.626907	356802.3125
178.876495	373428.09375
201.070007	462952.5
201.288193	1059148.0
202.873993	1075378.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125004
PEPMASS=133.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Malic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)O)C(=O)O
INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=BJEPYKJPYRNKOW-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125004
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125004
SCANS=5393
53.386902	3786.199951
59.013599	17137.599609
59.0172	6347.029785
59.108799	3186.550049
65.577202	3644.370117
71.008904	19882.599609
71.013603	515351.59375
71.0186	101029.796875
71.021103	18189.060547
72.992798	142390.09375
72.998001	27298.710938
73.000702	4718.600098
87.008499	12523.450195
87.013901	3770.169922
89.0242	70203.367188
89.031097	10754.919922
106.149902	4447.759766
115.003502	956228.6875
115.013603	102276.203125
115.018204	34161.410156
120.301697	3354.659912
133.014099	526477.3125
133.026703	46268.988281
133.031998	14364.44043
163.131393	3777.23999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125005
PEPMASS=133.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Malic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)O)C(=O)O
INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=BJEPYKJPYRNKOW-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125005
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125005
SCANS=5394
53.193001	24912.970703
53.497398	24981.789062
63.119499	29875.550781
71.013603	1812856.0
71.0186	328262.59375
71.021103	78684.203125
72.992798	211358.0
72.997902	57915.179688
87.008904	58543.890625
89.0242	140098.0
114.640099	34765.640625
114.993401	496605.8125
115.003502	16104500.0
115.013603	1584908.0
115.018097	597825.6875
126.073303	27006.839844
133.014801	26538.630859
162.406998	27924.419922
173.519806	60826.539062
202.101196	347.579987
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125006
PEPMASS=133.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Malic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)O)C(=O)O
INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=BJEPYKJPYRNKOW-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125006
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125006
SCANS=5395
59.679298	19542.220703
71.008904	71030.382812
71.013603	1700084.0
71.0186	303465.8125
72.992798	182372.59375
87.008797	52764.648438
89.024101	162310.09375
89.030701	50334.03125
114.993401	473822.0
115.003502	15331460.0
115.013603	1496211.0
115.018097	565429.125
173.519501	61082.839844
202.101196	323.839996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125007
PEPMASS=133.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Malic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)O)C(=O)O
INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=BJEPYKJPYRNKOW-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125007
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125007
SCANS=5396
56.604301	24628.820312
71.008797	93800.53125
71.013603	2163303.0
71.0186	389626.8125
71.021202	85482.703125
72.992798	217940.203125
72.997902	50745.46875
81.635101	22918.289062
87.008499	90080.34375
87.013802	29734.210938
89.0242	233261.0
114.993401	577844.8125
115.003502	18692030.0
115.013603	1830104.0
115.018097	675934.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125008
PEPMASS=133.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Malic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)O)C(=O)O
INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=BJEPYKJPYRNKOW-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125008
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125008
SCANS=5397
54.256199	31839.769531
57.098202	31200.240234
64.728302	28601.640625
69.980698	27327.419922
71.013603	2255613.0
71.0186	422948.1875
72.992798	254714.09375
72.997902	50684.488281
77.5084	29752.869141
79.490196	29939.240234
87.008598	80112.59375
89.024101	182566.40625
103.652298	33210.308594
115.003502	19284660.0
115.013603	1898896.0
115.018097	701395.375
126.868103	29987.279297
135.450394	28300.970703
173.517899	100687.0
203.440094	30324.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125009
PEPMASS=133.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Malic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)O)C(=O)O
INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=BJEPYKJPYRNKOW-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125009
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125009
SCANS=5398
71.013603	1201959.0
71.0186	223530.296875
72.992798	115382.203125
87.0084	38046.410156
89.0242	95091.992188
89.029701	36767.210938
110.023598	36215.75
115.003502	10780880.0
115.013603	1051273.0
115.018097	389671.8125
119.305397	34447.820312
120.175697	29917.679688
120.9077	30939.650391
148.454498	38359.789062
173.519501	87198.109375
202.101807	277.869995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125010
PEPMASS=133.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Malic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)O)C(=O)O
INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=BJEPYKJPYRNKOW-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125010
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125010
SCANS=5399
51.254902	37431.058594
58.904301	38870.21875
59.0135	428462.5
67.540497	33796.519531
71.013496	10361940.0
72.992798	3213275.0
72.997498	78271.296875
87.0084	290702.1875
89.024002	1103038.0
89.263298	36935.789062
112.823097	44770.269531
115.003403	15387670.0
131.109604	42981.761719
133.014099	5093086.0
201.071198	77341.007812
201.2892	91113.460938
202.873993	120222.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125011
PEPMASS=133.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Malic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)O)C(=O)O
INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=BJEPYKJPYRNKOW-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125011
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125011
SCANS=5400
54.735901	40873.050781
55.164501	35316.050781
59.0135	477225.0
71.013496	11224280.0
72.992798	3135589.0
72.999802	60573.421875
80.139702	35234.101562
87.008301	285911.59375
89.024002	1266611.0
115.003403	16646490.0
133.014099	5592026.0
185.179092	45166.300781
197.565201	47112.050781
201.070694	54619.789062
201.2892	50514.578125
202.874496	57709.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125012
PEPMASS=133.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Malic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)O)C(=O)O
INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=BJEPYKJPYRNKOW-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125012
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125012
SCANS=5401
53.597599	36596.171875
59.0135	367171.1875
64.155296	36043.679688
66.773598	39533.640625
71.013496	10287840.0
72.992798	3052883.0
72.997597	66013.101562
87.0084	265075.09375
89.018799	66992.523438
89.024101	1090400.0
94.112	37045.300781
97.1418	41666.941406
112.952301	40287.230469
115.003403	14269900.0
133.014099	4842389.0
133.024002	67015.898438
133.026398	101864.398438
201.071899	40782.789062
201.289505	81894.84375
202.873901	66179.03125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125013
PEPMASS=133.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Malic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)O)C(=O)O
INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=BJEPYKJPYRNKOW-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125013
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125013
SCANS=5402
56.9231	33601.691406
59.013401	482917.6875
71.013496	11139360.0
72.992699	3198894.0
87.0084	276212.0
89.024002	1114791.0
115.003304	16631260.0
133.014008	5735282.0
133.024002	72443.898438
133.026199	106829.0
201.071503	45118.96875
201.286407	78172.09375
202.876099	64881.828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125014
PEPMASS=133.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Malic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)O)C(=O)O
INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=BJEPYKJPYRNKOW-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125014
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125014
SCANS=5403
59.0135	377712.1875
60.9575	35260.179688
66.906197	35311.429688
71.013496	10157100.0
71.0205	273660.40625
72.992798	2969561.0
72.999901	71936.15625
73.029198	40062.191406
74.635902	35414.769531
81.612198	39468.628906
87.0084	213779.90625
89.024002	1138334.0
102.944199	45531.070312
115.003403	14446410.0
133.014099	4703373.0
133.024094	47033.019531
133.026596	80266.671875
133.031998	78295.640625
201.070801	75207.1875
201.289993	106345.898438
202.872101	102368.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125015
PEPMASS=133.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Malic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)O)C(=O)O
INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=BJEPYKJPYRNKOW-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125015
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125015
SCANS=5404
61.6455	48643.351562
71.013702	1808118.0
72.992996	381741.8125
87.008598	859445.1875
89.0243	345712.3125
114.663696	64226.75
115.003601	34112952.0
115.345497	68707.953125
164.920303	44178.109375
174.804794	54055.390625
190.078903	47438.789062
201.071106	71374.992188
201.286407	135358.40625
202.875793	126034.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125016
PEPMASS=133.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Malic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)O)C(=O)O
INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=BJEPYKJPYRNKOW-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125016
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125016
SCANS=5405
55.900299	43895.070312
71.013496	1672675.0
72.992798	346424.5
78.193604	45600.839844
87.0084	843587.3125
87.875198	38498.558594
89.024101	319132.3125
114.663597	82289.90625
115.003403	31420020.0
115.345001	68943.023438
153.564407	43631.480469
165.691299	41181.941406
201.070999	53045.351562
201.287994	177228.296875
202.873901	158084.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125017
PEPMASS=133.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Malic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)O)C(=O)O
INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=BJEPYKJPYRNKOW-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125017
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125017
SCANS=5406
66.285797	42337.769531
71.013496	1823834.0
72.992798	464668.8125
87.002998	65472.578125
87.0084	1039476.0
89.0242	344075.5
96.759598	43352.03125
115.003403	33716608.0
115.3442	46460.539062
132.126694	47474.269531
146.038895	43855.710938
179.071304	51256.140625
201.071701	64856.410156
201.288193	118011.796875
202.873306	136352.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125018
PEPMASS=133.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Malic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)O)C(=O)O
INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=BJEPYKJPYRNKOW-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125018
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125018
SCANS=5407
51.202099	44511.300781
55.6488	35882.191406
57.654099	35968.011719
59.325001	42534.410156
70.541801	43578.558594
71.013496	1596447.0
72.992798	348372.3125
87.002998	44150.609375
87.0084	884072.3125
89.024101	314116.8125
115.003403	30033210.0
133.012207	43208.53125
168.013397	48931.578125
169.335007	37288.941406
197.164902	40383.730469
201.072006	61122.5
201.288101	97968.3125
202.874207	95280.273438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125019
PEPMASS=133.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Malic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)O)C(=O)O
INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
INCHIAUX=BJEPYKJPYRNKOW-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125019
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125019
SCANS=5408
55.9888	42105.878906
71.013496	1602452.0
72.992798	457796.09375
87.008499	890950.3125
89.024002	277329.3125
98.164597	53096.839844
114.663399	101046.203125
115.003403	31826800.0
115.344902	77227.257812
194.875397	46775.179688
201.070999	85023.453125
201.286697	232701.5
202.875107	197265.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125020
PEPMASS=159.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-ketoadipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)C(=O)O)CC(=O)O
INCHI=InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
INCHIAUX=FGSBNBBHOZHUBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125020
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125020
SCANS=5409
59.010101	596464.875
59.013599	14690350.0
59.017399	3520875.0
59.019402	598678.1875
68.415199	47962.96875
68.995499	200666.296875
69.034302	264843.8125
69.038902	84289.070312
71.013603	282216.6875
79.744797	54441.578125
84.321297	41289.050781
87.0084	370343.09375
87.0448	1574335.0
87.051498	221556.203125
97.029297	495510.1875
108.7547	45847.609375
112.986198	70163.640625
115.039902	6802333.0
115.050102	682788.5
115.054604	220308.296875
159.029694	3548357.0
159.046204	256053.703125
163.295105	47382.78125
190.673996	46248.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125021
PEPMASS=159.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-ketoadipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)C(=O)O)CC(=O)O
INCHI=InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
INCHIAUX=FGSBNBBHOZHUBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125021
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125021
SCANS=5410
59.010101	603524.625
59.013599	14130010.0
59.0173	3413285.0
59.019299	562480.0
68.995399	188101.203125
69.034302	266213.0
71.013496	258345.5
71.050102	67548.148438
87.0084	264647.09375
87.0448	1603155.0
87.051498	241222.0
97.029099	503346.8125
103.099503	47780.628906
112.986	86005.609375
115.039803	7753832.0
115.050003	799490.8125
115.054497	226872.09375
141.018494	52538.460938
159.029602	3990315.0
159.045898	266401.40625
165.0336	55179.929688
179.598999	51839.589844
181.7733	45544.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125022
PEPMASS=159.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-ketoadipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)C(=O)O)CC(=O)O
INCHI=InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
INCHIAUX=FGSBNBBHOZHUBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125022
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125022
SCANS=5411
59.010101	588329.375
59.013599	14533630.0
59.0173	3579407.0
59.019299	632225.875
66.279099	38877.390625
66.7202	43739.058594
68.995598	137304.796875
69.034302	229597.59375
69.314499	44403.039062
71.013496	229485.703125
87.0084	283403.5
87.0448	1649059.0
87.051498	252268.90625
96.935402	41259.128906
97.029198	571805.6875
112.985802	102444.101562
115.039803	7486608.0
115.050003	764444.8125
115.054604	251341.59375
141.019501	41949.089844
159.029694	3753707.0
159.046005	234952.703125
159.052795	138371.90625
193.575607	44195.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125023
PEPMASS=159.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-ketoadipic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)C(=O)O)CC(=O)O
INCHI=InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
INCHIAUX=FGSBNBBHOZHUBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125023
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125023
SCANS=5412
51.152199	68673.773438
57.790199	73096.109375
59.013599	5005016.0
59.017399	1145597.0
59.122501	68999.09375
65.178398	77329.703125
67.373901	96775.351562
69.034698	178937.40625
71.013901	155247.5
87.008598	446888.1875
87.045502	133393.90625
97.029198	798770.375
97.037003	145728.90625
106.665901	77986.179688
109.9384	80107.703125
113.0243	70975.273438
115.039803	54667512.0
115.050003	5383964.0
115.054497	1687952.0
141.019302	431612.40625
174.738998	72625.6875
181.116302	94881.382812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125024
PEPMASS=159.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-ketoadipic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)C(=O)O)CC(=O)O
INCHI=InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
INCHIAUX=FGSBNBBHOZHUBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125024
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125024
SCANS=5413
59.013599	4748902.0
59.0173	1049095.0
59.019299	252233.703125
64.864304	63092.230469
65.297699	70012.046875
66.348701	62809.941406
69.034698	136354.0
71.013603	174739.90625
71.0177	76997.953125
71.050003	62925.710938
78.760498	65334.5
84.670898	69549.5
87.0084	395315.3125
87.0448	177833.796875
96.479301	69685.09375
97.029198	877234.0
97.037003	87310.882812
115.039803	54114848.0
115.049896	5289573.0
115.054497	1864891.0
140.4272	77034.703125
141.019104	408293.0
141.548004	79042.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125025
PEPMASS=159.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-ketoadipic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)C(=O)O)CC(=O)O
INCHI=InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
INCHIAUX=FGSBNBBHOZHUBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125025
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125025
SCANS=5414
59.013599	3917425.0
59.0173	954411.125
69.034698	148724.09375
71.014	108393.601562
87.0084	312348.5
87.045197	98040.203125
97.029198	544510.125
115.039803	46906112.0
115.050003	4679319.0
115.054497	1572608.0
141.019196	360379.59375
155.420395	76796.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125026
PEPMASS=159.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-ketoadipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)C(=O)O)CC(=O)O
INCHI=InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
INCHIAUX=FGSBNBBHOZHUBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125026
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125026
SCANS=5415
59.013599	159772496.0
59.138699	307692.3125
69.034401	2480424.0
71.013702	2599886.0
71.050102	724963.3125
87.008598	2754047.0
87.044899	13709910.0
97.029198	4805085.0
99.377899	200542.0
99.925598	375135.6875
115.039902	41089380.0
116.928299	508740.0
141.018906	489531.90625
159.029999	13740440.0
173.504303	228931.0
179.786896	231693.0
201.289398	514141.8125
202.871994	524795.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125027
PEPMASS=159.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-ketoadipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)C(=O)O)CC(=O)O
INCHI=InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
INCHIAUX=FGSBNBBHOZHUBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125027
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125027
SCANS=5416
51.103001	306550.3125
59.013699	166950704.0
69.0345	3034741.0
71.013802	2400409.0
71.050201	487302.09375
87.008698	2595407.0
87.044998	14455600.0
87.9655	346467.59375
97.029297	5021162.0
115.040001	42938060.0
141.0186	575605.3125
159.029999	16162170.0
201.291107	906637.625
202.871704	791397.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125028
PEPMASS=159.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-ketoadipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)C(=O)O)CC(=O)O
INCHI=InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
INCHIAUX=FGSBNBBHOZHUBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125028
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125028
SCANS=5417
59.013699	135354208.0
66.8181	342590.5
69.034401	2680141.0
71.013702	2602281.0
71.050201	492997.8125
87.008598	2546609.0
87.044998	11904070.0
97.029297	3092282.0
115.040001	36670300.0
116.928398	604221.875
141.019394	461696.0
155.179596	353230.8125
159.029999	11932870.0
171.565994	384815.3125
173.484406	398862.90625
201.071198	580098.8125
201.289703	1213219.0
202.872498	1232094.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125029
PEPMASS=159.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-ketoadipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)C(=O)O)CC(=O)O
INCHI=InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
INCHIAUX=FGSBNBBHOZHUBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125029
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125029
SCANS=5418
59.0135	86640672.0
59.018799	2263795.0
65.735603	273583.59375
69.034203	1308776.0
71.013603	1187994.0
71.0177	267866.6875
71.049797	326849.0
87.008301	1465404.0
87.0448	7933712.0
97.028999	2992994.0
99.925301	898674.3125
106.503304	297068.6875
114.949303	412847.5
115.039803	25507460.0
116.820602	304644.40625
116.928101	1509895.0
159.0298	8059652.0
201.070999	521398.90625
201.288406	800934.625
202.874405	886682.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125030
PEPMASS=159.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-ketoadipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)C(=O)O)CC(=O)O
INCHI=InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
INCHIAUX=FGSBNBBHOZHUBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125030
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125030
SCANS=5419
59.0135	51654440.0
59.018799	1421914.0
69.034203	834843.6875
71.013496	763571.375
72.696701	180879.59375
81.020203	227249.09375
87.0084	818441.375
87.0448	4616654.0
90.289597	210412.796875
97.028999	1612917.0
99.9254	787581.3125
101.280998	192633.796875
114.948898	413244.90625
115.039803	13667480.0
116.9282	1495558.0
158.938797	264121.3125
159.029907	4937652.0
201.070801	326291.0
201.288803	996612.3125
202.872803	1014104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125031
PEPMASS=159.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-ketoadipic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)C(=O)O)CC(=O)O
INCHI=InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
INCHIAUX=FGSBNBBHOZHUBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125031
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125031
SCANS=5420
54.938099	2826.669922
59.013802	933073.125
69.034599	15688.950195
70.766197	3467.679932
71.013802	49856.109375
71.050201	11692.049805
87.008698	140044.40625
87.045097	47266.371094
97.029404	187740.703125
113.024696	20517.830078
114.701103	10424.019531
115.0401	15526200.0
115.380302	10441.769531
116.928299	9491.839844
131.034897	7966.759766
141.006607	6937.22998
141.019394	197663.703125
159.029999	1733906.0
160.0336	10665.05957
171.345596	4486.790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125032
PEPMASS=159.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-ketoadipic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)C(=O)O)CC(=O)O
INCHI=InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
INCHIAUX=FGSBNBBHOZHUBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125032
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125032
SCANS=5421
59.0135	21377960.0
59.019001	586443.8125
69.034401	266465.8125
71.013496	799918.375
71.050102	239427.796875
72.664398	134319.5
87.002899	127253.203125
87.0084	2157374.0
87.0448	837015.875
88.424202	143077.40625
97.029099	3437958.0
113.0242	359541.09375
114.7006	753684.125
115.039803	283879808.0
115.380501	732302.1875
116.928001	198600.796875
131.034607	119619.101562
140.647095	112746.101562
141.019104	3458975.0
173.483002	247330.203125
201.071594	241843.296875
201.289505	433008.0
202.874207	387594.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125033
PEPMASS=159.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-ketoadipic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)C(=O)O)CC(=O)O
INCHI=InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
INCHIAUX=FGSBNBBHOZHUBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125033
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125033
SCANS=5422
59.0135	18545270.0
66.865501	355850.0
70.0224	344355.6875
71.013802	480007.90625
79.432602	363067.1875
87.008499	2284972.0
87.044701	544963.8125
95.283401	354738.0
97.029099	2251464.0
114.700302	504295.3125
115.039803	239279392.0
115.381401	574431.875
116.928398	575083.0
141.019104	2529285.0
201.071304	1146264.0
201.2883	2023148.0
202.873703	1843845.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125034
PEPMASS=159.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-ketoadipic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)C(=O)O)CC(=O)O
INCHI=InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
INCHIAUX=FGSBNBBHOZHUBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125034
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125034
SCANS=5423
50.880901	213651.796875
57.711201	230619.09375
59.0135	6957888.0
60.783199	226729.5
62.460602	221915.796875
65.564796	229477.203125
66.247002	234018.296875
71.013702	251172.0
87.008499	629236.125
97.029099	1165476.0
97.035202	277662.09375
114.418999	238491.0
114.948799	651273.125
115.039803	88141040.0
116.9282	1062772.0
141.019104	1122080.0
179.648499	252909.5
201.072098	437895.1875
201.289902	700414.5
202.872299	545687.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125035
PEPMASS=159.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-ketoadipic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)C(=O)O)CC(=O)O
INCHI=InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
INCHIAUX=FGSBNBBHOZHUBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125035
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125035
SCANS=5424
58.175999	91912.140625
59.0135	1819120.0
60.5378	94811.742188
63.672699	98420.09375
76.240898	96287.171875
87.008797	221362.703125
91.5037	87351.546875
97.029198	299986.6875
105.672897	82356.71875
114.948898	584093.375
115.039803	23345060.0
116.9282	1039543.0
123.584503	84704.523438
141.019196	326645.90625
201.071106	210355.703125
201.287003	408067.90625
202.875702	392257.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125036
PEPMASS=192.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methylhippuric Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125036
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125036
SCANS=5425
55.193802	108475.296875
56.014099	210290.296875
56.0168	136229.40625
78.915802	118131.101562
89.781403	103866.5
91.055	7540762.0
91.062202	1073171.0
132.045303	309655.5
133.637207	143429.0
136.6129	112763.296875
146.061203	398992.8125
148.076599	14363200.0
148.091202	1101059.0
148.098099	506365.8125
156.599792	103553.796875
174.056595	255410.09375
192.066406	20128710.0
192.088104	1085268.0
192.096893	668104.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125037
PEPMASS=192.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methylhippuric Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125037
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125037
SCANS=5426
56.014301	326364.90625
57.306	224453.0
91.055099	8749735.0
91.062202	1172165.0
132.045197	327104.40625
146.061401	290044.09375
148.076599	16264070.0
148.091202	1305069.0
155.027496	222451.0
174.056595	439999.6875
192.066605	25880930.0
192.088196	1353743.0
192.096893	832884.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125038
PEPMASS=192.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methylhippuric Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125038
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125038
SCANS=5427
50.397499	176954.09375
52.256401	167072.296875
72.513199	188576.90625
91.055	6213137.0
91.062202	892149.375
132.046494	231938.203125
148.076599	11903980.0
148.091095	860914.8125
151.406006	194471.09375
173.519699	849229.375
192.066498	16927300.0
192.088593	890398.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125039
PEPMASS=192.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methylhippuric Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125039
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125039
SCANS=5428
70.845596	136817.5
91.055	3093468.0
91.062202	424087.90625
115.594803	153967.0
121.084297	143428.796875
132.046097	148118.0
148.076508	5886521.0
148.091003	469797.90625
148.535599	165339.796875
192.066406	8933609.0
192.087997	466806.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125040
PEPMASS=192.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methylhippuric Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125040
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125040
SCANS=5429
53.906898	102637.796875
64.056999	114370.203125
91.055	3572498.0
91.062202	493290.90625
119.229599	115704.0
127.006699	129533.101562
148.076508	72660864.0
148.091095	5181844.0
148.097595	2428777.0
174.055893	1193998.0
192.066406	977235.375
201.793396	105236.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125041
PEPMASS=192.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methylhippuric Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125041
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125041
SCANS=5430
53.9104	286523.3125
56.037701	269292.8125
91.055099	1827172.0
91.453499	278281.3125
100.333	284611.8125
103.806297	289514.8125
148.076599	53754368.0
148.091202	3937559.0
148.097702	1813296.0
174.055893	770417.3125
186.994904	316407.09375
192.067795	634098.625
202.101303	498.970001
202.765305	348597.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125042
PEPMASS=192.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methylhippuric Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125042
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125042
SCANS=5431
55.842701	163043.59375
70.8498	193587.5
91.055099	641134.5
148.076599	14583340.0
148.091293	1092517.0
173.495804	294541.90625
183.000702	165651.59375
192.067596	177273.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125043
PEPMASS=192.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methylhippuric Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125043
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125043
SCANS=5432
56.9879	44566.011719
58.544601	45256.878906
75.867104	39212.710938
77.747299	39079.558594
88.363701	39878.0
91.055702	86582.929688
97.301598	40762.859375
114.674103	51676.300781
148.076599	2887437.0
148.091202	219491.5
172.120804	38596.199219
174.056396	52652.628906
192.067703	42127.871094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125044
PEPMASS=192.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methylhippuric Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125044
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125044
SCANS=5433
56.014	1274775.0
69.947601	436394.6875
79.197998	424016.40625
83.543198	419666.40625
91.055099	35071840.0
132.045395	713752.125
146.061493	976322.6875
146.830994	416791.6875
148.076706	37018128.0
149.914398	464189.1875
174.055206	581673.1875
192.066605	42172480.0
201.290802	863026.8125
202.871201	945940.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125045
PEPMASS=192.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methylhippuric Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125045
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125045
SCANS=5434
56.014	763238.8125
82.582497	456379.40625
82.922997	464794.09375
86.810997	443557.59375
91.055099	37491448.0
94.019402	423427.6875
97.6474	449230.40625
98.7966	473756.3125
99.815598	442109.1875
132.0457	719728.3125
146.0616	1326195.0
148.076706	40592420.0
192.066605	50731832.0
201.070404	546184.375
201.287796	1526739.0
202.874603	1418926.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125046
PEPMASS=192.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methylhippuric Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125046
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125046
SCANS=5435
55.877499	470782.6875
56.014198	1201776.0
67.2313	463760.0
87.123703	501142.3125
91.055099	38364560.0
93.980904	520011.59375
94.985397	511079.59375
98.430901	474205.5
130.942093	461518.90625
132.045197	696898.5
144.615707	517128.59375
146.061005	761952.1875
148.076706	36884760.0
192.066605	46891240.0
201.289505	1237416.0
202.872498	1250978.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125047
PEPMASS=192.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methylhippuric Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125047
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125047
SCANS=5436
56.014099	989803.0
57.4823	400763.8125
59.947399	426536.1875
65.755302	441336.3125
86.173698	440896.1875
87.742302	409508.09375
91.055099	32906460.0
132.0448	796998.125
134.620697	469476.8125
146.061203	812059.375
148.076706	32391730.0
192.066605	41319400.0
201.070694	780381.6875
201.289902	1438027.0
202.871399	1439284.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125048
PEPMASS=192.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methylhippuric Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125048
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125048
SCANS=5437
56.013901	780129.375
69.732002	421235.59375
91.055099	26334800.0
111.319397	465497.5
114.6576	491011.5
132.044601	483869.6875
146.061295	1195985.0
148.076797	28105870.0
151.431107	462177.5
168.829193	449026.8125
174.056305	505651.1875
183.547806	583544.6875
192.066696	35388780.0
201.288803	863592.875
202.873901	1362276.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125049
PEPMASS=192.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methylhippuric Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125049
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125049
SCANS=5438
50.6422	420594.6875
54.244499	260495.703125
55.977699	294575.3125
59.685299	272008.5
62.054798	345534.6875
62.375	338599.8125
87.629799	263849.90625
91.055199	14082860.0
148.076706	186432800.0
174.055695	2936021.0
192.066895	909014.625
200.521805	339025.40625
201.071701	436848.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125050
PEPMASS=192.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methylhippuric Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125050
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125050
SCANS=5439
65.7687	277673.59375
91.054901	14519710.0
122.585999	395093.09375
144.365601	353293.6875
148.076599	200247696.0
174.055801	2896008.0
192.066406	1212489.0
201.071198	473834.1875
201.289902	971736.875
202.872192	852724.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125051
PEPMASS=192.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methylhippuric Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125051
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125051
SCANS=5440
52.022301	418691.3125
52.127102	398296.1875
75.334702	401138.90625
79.085098	507237.0
86.862602	395604.5
91.055	13659110.0
108.417702	433400.1875
112.051697	404706.59375
126.466797	410216.5
148.076599	187115104.0
174.055496	2547295.0
192.066299	1529569.0
201.289597	1631006.0
201.734299	464402.3125
202.312103	529541.375
202.548904	471260.1875
202.872604	1652866.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125052
PEPMASS=192.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methylhippuric Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125052
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125052
SCANS=5441
66.191704	442181.8125
91.055199	10433770.0
148.076706	139506000.0
153.942795	418852.40625
155.054504	456693.5
174.055801	2010334.0
192.066101	697543.8125
201.071594	591372.3125
201.289093	1885885.0
202.873306	1624255.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125053
PEPMASS=192.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Methylhippuric Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccccc1C(=O)NCC(=O)O
INCHI=InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
INCHIAUX=YOEBAVRJHRCKRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125053
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125053
SCANS=5442
58.118599	315033.6875
63.7952	333227.1875
73.738297	274458.3125
76.436302	347271.8125
91.055	6187520.0
107.326202	359593.40625
119.091698	353861.0
121.221901	353201.40625
148.076599	81426144.0
174.055496	1277095.0
192.066895	562787.375
201.070908	495127.0
201.288605	736770.6875
202.872406	684843.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125054
PEPMASS=205.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-methylcitric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=YNOXCRMFGMSKIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125054
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125054
SCANS=5443
71.050003	41311.699219
71.054901	6972.689941
81.034401	14974.25
81.039497	6630.009766
87.008598	84387.382812
87.014999	10798.580078
99.044998	32173.230469
101.0243	40011.699219
122.160202	4163.72998
125.0243	228514.09375
125.035797	20121.939453
143.0354	6492.209961
158.950897	26949.25
169.015198	4238.72998
187.024506	12937.889648
205.0354	55206.308594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125055
PEPMASS=205.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-methylcitric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=YNOXCRMFGMSKIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125055
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125055
SCANS=5444
71.050102	51358.660156
71.055099	9516.849609
73.029503	5146.890137
81.034401	12854.719727
87.008598	93071.242188
87.015297	13458.240234
99.044998	37896.921875
101.0243	42862.199219
101.032303	3826.439941
125.0243	243144.5
125.035797	21331.339844
143.035095	9358.169922
158.951004	26706.289062
167.033798	4852.839844
173.518204	7962.410156
187.024704	15658.219727
205.035599	64284.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125056
PEPMASS=205.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-methylcitric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=YNOXCRMFGMSKIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125056
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125056
SCANS=5445
58.351398	3764.659912
71.050003	68332.921875
71.055	13521.019531
81.034401	19258.380859
87.008598	111617.0
87.015404	16211.759766
99.044899	38692.589844
101.0243	62041.140625
101.032303	6968.580078
105.568802	3612.040039
125.0243	312441.3125
125.035797	27551.789062
125.041	11404.839844
143.034805	12604.540039
158.950897	39324.410156
169.014297	4656.870117
187.024994	11196.099609
203.193207	4040.189941
205.0354	69824.476562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125057
PEPMASS=205.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-methylcitric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=YNOXCRMFGMSKIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125057
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125057
SCANS=5446
57.0023	3704.719971
58.301601	3344.310059
58.720001	3372.459961
71.050003	62993.351562
71.055	11908.419922
79.141098	3902.429932
81.034302	13184.849609
87.008499	116746.5
87.015198	17837.599609
99.044899	42481.550781
99.052696	5141.419922
101.0243	50849.78125
101.032402	4639.830078
125.0242	321391.40625
125.035698	28846.070312
125.040802	11450.099609
143.034805	18826.949219
158.950897	41008.78125
187.024796	20526.050781
205.0354	84967.703125
205.351196	3557.530029
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125058
PEPMASS=205.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-methylcitric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=YNOXCRMFGMSKIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125058
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125058
SCANS=5447
53.039902	97666.867188
69.298401	81581.273438
71.050003	380723.5
72.940498	86575.84375
81.034302	591464.3125
87.0084	685914.8125
87.014702	208513.296875
91.715103	81413.210938
99.045097	163308.5
101.0242	526783.875
111.309196	94936.390625
125.024101	98683104.0
125.035698	8441880.0
125.040703	3268887.0
143.034698	810852.3125
156.229996	89866.351562
169.014893	204110.0
187.024597	7532503.0
187.045502	415976.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125059
PEPMASS=205.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-methylcitric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=YNOXCRMFGMSKIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125059
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125059
SCANS=5448
52.019901	3107.860107
71.050201	10214.009766
81.034897	3859.060059
87.008499	15432.849609
99.0457	3761.02002
101.024101	8622.849609
120.990501	9815.099609
125.0243	1840223.0
125.409698	3868.189941
126.027298	6424.540039
130.998703	4798.109863
140.996902	15424.339844
143.035004	14023.610352
162.893494	52466.628906
173.501694	5125.290039
185.004593	6384.25
185.022797	11945.669922
187.024597	366988.8125
201.291702	8760.679688
202.869797	6309.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125060
PEPMASS=205.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-methylcitric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=YNOXCRMFGMSKIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125060
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125060
SCANS=5449
53.306801	3275.23999
71.0504	5807.069824
75.664299	3868.600098
85.200104	3316.300049
85.400299	4018.060059
87.0084	14410.830078
91.606903	3423.310059
99.0448	6371.919922
101.0242	9893.209961
102.626198	4518.680176
120.990601	13201.929688
125.0243	1778902.0
126.027702	7644.75
140.996796	14348.94043
143.034393	11566.240234
162.893494	52314.390625
173.4841	4201.279785
185.003693	9032.709961
185.0224	13185.19043
187.024597	359404.8125
201.070206	4736.22998
201.287994	6153.899902
202.8741	5337.529785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125061
PEPMASS=205.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-methylcitric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=YNOXCRMFGMSKIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125061
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125061
SCANS=5450
69.975304	3153.050049
71.050201	6630.879883
85.660202	3239.639893
87.008598	18023.570312
99.045403	5004.589844
101.023903	10644.160156
120.990601	12054.94043
125.0243	1844016.0
126.027802	10631.860352
140.996704	17836.060547
143.034698	15773.480469
162.893402	59700.089844
173.501999	4550.240234
185.002502	9719.700195
185.020905	8906.30957
187.024597	357955.09375
201.071396	4906.580078
201.288895	11960.900391
202.873093	14212.55957
205.160904	4904.220215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125062
PEPMASS=205.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-methylcitric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=YNOXCRMFGMSKIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125062
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125062
SCANS=5451
55.548599	3763.780029
71.050499	6269.990234
72.145302	3995.25
87.008904	18344.980469
101.024399	10617.370117
120.991302	8476.509766
125.024597	1787699.0
126.028702	5142.939941
140.996994	21229.929688
143.035202	15402.169922
156.996094	3543.73999
162.893707	66791.953125
169.014801	7249.240234
184.986694	7030.859863
185.003799	8494.769531
185.022705	11235.879883
187.024704	372321.1875
201.071594	9431.780273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125063
PEPMASS=205.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-methylcitric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)C(CC(=O)O)(C(=O)O)O
INCHI=InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=YNOXCRMFGMSKIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125063
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125063
SCANS=5452
59.794601	3641.290039
60.387001	3262.580078
71.050301	5042.759766
82.632301	3310.110107
87.008499	19216.640625
99.044899	4842.089844
101.0243	8083.870117
120.990402	11738.089844
125.0243	1737106.0
126.027702	7154.080078
140.996994	15182.280273
141.948105	3640.790039
143.034607	15283.900391
162.893494	56002.300781
169.014893	4624.060059
185.003601	9235.709961
185.022598	12881.799805
187.024597	344145.3125
201.071503	5525.540039
201.289902	7049.850098
202.872299	8000.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125064
PEPMASS=215.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL ARGININE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125064
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125064
SCANS=5453
51.3013	3374.5
54.034801	6423.299805
55.463299	3552.110107
58.029499	236054.796875
58.033199	58646.789062
58.040699	96724.851562
58.044399	24525.339844
70.814499	3970.98999
83.061096	35807.128906
83.0672	6606.689941
85.076897	7128.950195
95.061302	3787.129883
100.076897	4939.419922
112.076698	32533.710938
112.087601	85181.859375
112.097099	7980.859863
113.071503	11482.040039
114.055901	16010.69043
116.053001	4049.070068
118.459099	3520.810059
119.747597	3568.360107
129.102905	289495.8125
129.114899	28967.199219
131.082199	1300598.0
131.094498	112885.5
131.100006	41350.519531
154.098297	40316.75
154.113495	7045.419922
155.082108	16355.370117
155.094803	5694.450195
156.077499	67596.828125
171.124603	11476.660156
171.140106	3639.860107
173.092804	1043033.0
173.105698	186065.296875
173.121597	34255.75
173.1297	28494.539062
180.077896	10624.639648
198.087799	93904.203125
208.314606	3340.949951
215.1147	826528.875
215.140106	40246.480469
215.150604	26009.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125065
PEPMASS=215.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL ARGININE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125065
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125065
SCANS=5454
54.0341	8648.679688
54.0368	4573.049805
58.028801	308339.09375
58.032501	76216.507812
58.034401	11851.679688
58.040001	137402.703125
58.043701	34227.308594
81.888802	3468.669922
83.060097	40773.640625
83.0662	5498.75
85.075798	10348.549805
95.0606	7743.359863
100.075104	12571.259766
112.075302	39429.640625
112.086304	122355.898438
112.095703	12149.070312
113.070297	13582.339844
114.054199	18124.859375
127.0867	5682.540039
129.101303	362146.0
129.113297	33654.929688
131.080505	1604285.0
131.092896	135269.59375
131.098297	54785.710938
154.096298	53645.570312
155.080093	18210.640625
156.0755	98243.59375
171.122604	10774.389648
173.090698	1516190.0
173.103394	265611.8125
173.119507	49945.351562
173.127594	43147.539062
180.075302	18991.869141
198.085495	151280.0
199.565994	3793.360107
202.075394	1247.640015
215.111893	1258289.0
215.137405	61160.441406
215.147797	40332.449219
217.731094	4363.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125066
PEPMASS=215.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL ARGININE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125066
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125066
SCANS=5455
54.035	10466.80957
58.029598	372261.6875
58.033298	93671.289062
58.040901	141356.0
58.044601	36698.878906
59.827801	6787.72998
74.654503	7096.120117
83.061302	49424.339844
85.077301	11209.570312
85.999496	5857.52002
88.369301	6065.47998
100.076698	15456.75
109.2677	5657.720215
112.077003	42582.890625
112.087898	142766.40625
112.097397	14752.980469
113.071999	16760.189453
114.055801	28327.169922
117.295197	5580.990234
125.071999	6373.740234
129.103302	426191.8125
129.115204	37998.921875
131.082504	1978122.0
131.094894	175346.40625
131.100296	60259.769531
138.066498	7397.330078
154.098602	61000.941406
155.082596	25849.890625
156.077896	114926.898438
167.166199	5661.72998
171.125595	10139.650391
173.093201	1847135.0
173.106003	336418.09375
173.121994	64819.929688
173.130203	50822.648438
178.520493	6403.419922
180.077698	16251.799805
194.972504	6992.799805
198.088394	173677.90625
198.409103	5779.299805
215.115097	1566398.0
215.140594	75834.046875
215.151199	52470.398438
223.955505	6181.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125067
PEPMASS=215.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL ARGININE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125067
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125067
SCANS=5456
54.034901	12775.959961
58.029499	459619.6875
58.033199	105135.5
58.035099	16743.439453
58.040699	172602.703125
58.044399	37793.5
59.013802	9770.030273
63.7547	8580.400391
83.061096	64316.539062
85.076897	9854.75
100.077003	16302.969727
112.076599	62494.671875
112.087601	155961.703125
112.097	18113.349609
113.072197	18785.529297
114.055702	32960.980469
125.711502	8424.049805
129.102905	517371.59375
129.114807	46374.570312
131.082199	2333060.0
131.094604	190914.796875
131.099792	76328.546875
154.098297	79118.78125
155.082397	31384.5
156.077393	117558.601562
164.869507	8583.209961
171.125595	18691.740234
173.092804	2255192.0
173.105606	406325.5
173.121597	73364.1875
173.129807	67457.796875
179.865494	9009.650391
180.077805	21295.849609
198.087906	203707.90625
198.889603	7926.089844
215.114594	1880895.0
215.139999	86531.773438
215.150604	62018.351562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125068
PEPMASS=215.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL ARGININE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125068
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125068
SCANS=5457
51.615101	7633.950195
54.034901	9235.740234
54.977501	7101.629883
58.029499	370323.3125
58.033199	85237.203125
58.040699	158441.40625
58.044399	35788.628906
60.969601	7692.700195
61.412998	8262.219727
63.384998	7109.279785
83.061203	52633.910156
85.076599	8397.620117
100.076698	16706.369141
112.076698	52607.789062
112.0877	142499.703125
113.072197	19464.560547
114.055801	23666.230469
125.071999	7815.830078
127.088303	8793.129883
129.102997	378481.0
129.115005	33731.601562
131.082199	1869119.0
131.094604	156460.90625
131.099899	52601.691406
140.429306	8394.549805
154.098404	53422.230469
155.082108	22241.789062
156.077499	105085.796875
171.126297	13023.089844
173.092896	1558199.0
173.105698	327045.3125
173.121704	48323.371094
173.129807	45668.519531
173.518906	25402.220703
180.077805	17566.390625
198.087997	158369.90625
215.1147	1318872.0
215.140305	64635.929688
215.150696	39137.621094
222.105896	7875.680176
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125069
PEPMASS=215.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL ARGININE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125069
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125069
SCANS=5458
67.525597	6352.180176
84.392899	5154.959961
129.103195	35489.210938
131.082397	128980.601562
154.099594	13766.669922
155.082703	32117.380859
156.078003	29328.380859
171.126007	10018.639648
173.093094	4116143.0
173.121399	150767.59375
173.498901	13045.469727
180.077698	42929.488281
197.104996	5844.799805
198.088196	505576.90625
198.111099	28262.839844
199.562393	6888.669922
202.100998	367.230011
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125070
PEPMASS=215.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL ARGININE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125070
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125070
SCANS=5459
54.7271	4991.120117
64.2939	5422.160156
75.234001	5276.509766
89.006302	6716.790039
99.375801	6189.060059
119.941002	5782.569824
129.103104	57578.078125
131.082397	269319.90625
138.067093	7978.850098
154.098404	20500.990234
155.082596	44100.648438
156.077698	61632.0
171.125	29833.210938
173.093094	7221549.0
173.121307	261651.296875
173.129501	143255.703125
180.077606	88258.179688
197.105301	9054.740234
198.088196	895337.875
198.110992	42906.910156
198.120499	28896.740234
209.275894	7043.52002
214.231903	6949.049805
215.115402	17904.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125071
PEPMASS=215.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL ARGININE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125071
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125071
SCANS=5460
56.596699	7139.259766
59.7575	8159.470215
63.672001	7268.529785
120.606903	7741.540039
129.103195	75716.992188
131.082397	246875.296875
154.098694	25639.390625
155.082397	46611.859375
156.077896	52586.179688
171.125595	18707.160156
173.093094	7752493.0
173.121399	276486.6875
173.129593	149603.40625
180.077606	100546.703125
198.088303	924525.375
198.111099	48622.210938
198.120407	26622.859375
202.101303	369.220001
215.115799	10805.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125072
PEPMASS=215.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL ARGININE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125072
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125072
SCANS=5461
54.951801	11226.219727
55.5056	10852.290039
57.586102	11945.900391
72.786598	13164.169922
79.065598	14198.370117
97.868896	12097.820312
117.907501	11461.620117
129.103104	33557.601562
131.082397	120206.398438
133.360306	11934.929688
154.098495	17788.810547
155.082993	19810.419922
156.078995	17215.009766
173.093094	3280376.0
173.121399	115025.296875
173.1297	63118.878906
173.496307	24179.779297
180.077393	34916.839844
198.088196	429836.3125
202.101395	432.579987
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125073
PEPMASS=215.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL ARGININE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125073
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125073
SCANS=5462
62.466801	6253.220215
67.0933	4337.580078
71.783699	6305.310059
75.350601	5052.140137
76.710503	4161.279785
131.083099	9829.980469
155.082794	6743.279785
173.093094	298416.8125
173.521805	12641.129883
198.088196	33016.28125
202.101501	409.200012
222.656204	5848.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125074
PEPMASS=215.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL ARGININE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125074
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125074
SCANS=5463
54.034599	104314.601562
58.029598	3553413.0
58.040798	1601131.0
58.045898	40018.710938
59.013802	50210.421875
77.292198	27218.800781
83.061203	392010.3125
85.076797	207528.09375
95.061203	50731.679688
100.076401	116179.296875
112.076797	509589.8125
112.087898	1074867.0
113.071999	136619.5
114.055801	264864.59375
117.055603	38841.210938
127.087502	67123.65625
129.103302	3393199.0
131.082504	15830010.0
154.098495	425897.6875
155.082306	156589.0
155.444107	33424.179688
156.078003	805239.875
171.125198	56361.460938
173.093002	9135205.0
173.105392	3289557.0
180.078003	105190.703125
198.088394	913809.5
201.288101	44602.949219
202.874207	58793.300781
215.115005	5993877.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125075
PEPMASS=215.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL ARGININE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125075
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125075
SCANS=5464
50.851501	52955.128906
54.034698	139160.90625
57.124599	49494.480469
58.029701	5150026.0
58.040901	1980017.0
59.0135	61786.019531
62.926399	57080.300781
83.061302	484762.8125
85.076797	241635.703125
95.060799	77672.773438
100.0765	172609.703125
104.359596	52109.511719
112.076797	674119.8125
112.087997	1436653.0
113.071999	216903.796875
114.055801	327512.1875
127.087799	101777.203125
129.103302	4598270.0
131.082596	22231650.0
154.098495	550448.8125
155.082397	187058.0
156.065506	87999.90625
156.078003	1047491.0
171.125397	73000.453125
173.093002	11739800.0
173.105301	4786262.0
174.762299	54786.320312
180.077499	161994.40625
198.088501	1148619.0
201.289993	151832.203125
202.872498	154933.796875
215.114899	7840194.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125076
PEPMASS=215.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL ARGININE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125076
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125076
SCANS=5465
54.034801	125166.203125
54.261101	83203.710938
58.029598	4746031.0
58.040798	1993741.0
59.786301	71321.203125
67.6894	76112.296875
83.061302	487601.3125
85.077003	165997.296875
95.0616	79153.242188
100.0765	136599.0
104.3573	100689.703125
107.632599	71233.210938
112.076797	621234.125
112.087898	1388821.0
113.072098	230118.296875
114.056	252480.203125
127.087997	134785.40625
129.103302	4620821.0
131.082596	20636170.0
154.098495	480194.09375
155.082596	275682.0
156.066101	109119.0
156.078201	877973.5
171.125793	98440.953125
173.093002	11399550.0
173.105301	4873799.0
180.078094	181110.796875
198.088593	1241153.0
201.071396	102387.0
202.871597	99554.648438
215.115097	7782642.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125077
PEPMASS=215.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL ARGININE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125077
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125077
SCANS=5466
54.034698	97696.15625
58.029701	2911215.0
58.040901	1344819.0
75.151199	78179.273438
83.061203	283415.59375
83.892502	73371.046875
85.076599	101641.296875
92.177399	74653.796875
93.632301	77878.726562
100.0765	125406.398438
112.076897	403876.09375
112.087997	930838.8125
113.071701	144747.203125
114.056297	173927.203125
122.590698	73781.703125
129.103302	2939177.0
131.082596	12819420.0
154.098694	297226.8125
156.078003	754779.5
173.092896	7440271.0
173.105194	3155549.0
180.078293	82766.617188
198.088699	667122.875
201.071396	91738.546875
201.287598	250514.09375
202.873901	223879.0
215.114899	5158047.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125078
PEPMASS=215.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL ARGININE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125078
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125078
SCANS=5467
50.058601	59212.609375
55.7369	47009.109375
55.9268	50261.761719
58.029598	1519874.0
58.040798	775655.6875
58.309502	58064.050781
58.375198	65674.257812
83.061302	162378.90625
85.076698	120733.703125
100.0774	80642.890625
112.076897	192684.5
112.087997	461096.3125
113.071404	63722.851562
114.056602	57360.640625
129.103394	1395681.0
131.082504	6497443.0
154.098694	187038.09375
156.077896	317910.6875
173.092896	3385017.0
173.105194	1321732.0
198.088699	359924.09375
201.070801	62734.050781
201.288406	179815.90625
202.873596	168956.296875
208.1604	59906.269531
215.115005	2287147.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125079
PEPMASS=215.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL ARGININE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125079
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125079
SCANS=5468
59.950001	20285.189453
63.564499	18965.910156
63.568501	19247.0
69.615196	20257.490234
71.568703	18209.109375
71.710701	18796.570312
78.305298	18565.580078
103.870102	18506.859375
112.087898	34939.699219
121.280602	21558.939453
129.103302	490896.5
131.082596	1566400.0
138.067703	32637.150391
144.246094	20711.099609
151.024597	22098.890625
154.098602	137425.5
155.082596	292537.5
156.067596	31070.179688
156.077896	358190.6875
171.124893	141783.796875
172.467804	81747.15625
173.093506	42116992.0
173.723007	84628.28125
180.077698	564579.0
197.104401	38309.988281
198.088501	5235031.0
201.290298	44881.53125
202.873901	44782.128906
215.115097	425872.09375
216.117798	407863.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125080
PEPMASS=215.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL ARGININE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125080
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125080
SCANS=5469
83.570396	78009.296875
116.688004	79000.84375
123.099197	69225.046875
129.103195	342834.5
131.082596	968656.125
132.813202	93156.453125
154.098907	110231.0
155.082504	162652.59375
155.670105	71960.382812
156.078003	366768.1875
171.1241	218476.296875
173.093002	43054952.0
174.095093	155549.703125
180.077805	502765.09375
198.088501	5204231.0
201.071304	169585.90625
201.289001	212248.796875
202.873398	179857.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125081
PEPMASS=215.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL ARGININE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1
INCHIAUX=SNEIUMQYRCDYCH-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125081
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125081
SCANS=5470
58.0672	57933.109375
97.989502	65534.511719
110.139198	77239.320312
111.349701	58552.320312
129.102798	68928.523438
131.082794	218427.5
142.7621	63244.679688
154.525497	67221.71875
168.687195	75462.320312
173.093002	7589959.0
173.486496	83959.460938
180.078903	84529.421875
198.088303	810811.3125
201.071594	88130.578125
201.288193	86237.59375
202.874893	97571.382812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125082
PEPMASS=326.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-Methyladenosine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125082
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125082
SCANS=5471
58.9589	6085.899902
58.9617	4539.680176
65.014198	9953.280273
65.0177	3777.0
70.014198	3341.800049
80.190399	3901.909912
82.040703	13096.69043
82.0457	5331.75
97.127197	3253.129883
102.948196	22499.189453
106.028099	14399.25
107.036003	222882.59375
107.045097	26884.269531
132.032593	4491.709961
133.039093	45414.140625
146.047806	8385.349609
146.938202	18769.380859
148.062393	3079950.0
148.077194	228541.90625
148.083496	98807.75
149.067093	5980.27002
173.496201	7755.700195
190.929199	6627.240234
191.451904	4787.450195
241.050797	3618.540039
280.105103	19026.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125083
PEPMASS=326.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-Methyladenosine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125083
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125083
SCANS=5472
58.959	7245.089844
60.576698	3702.780029
62.1408	3751.810059
65.014503	10266.849609
65.017799	3715.719971
82.040802	13398.400391
102.948502	21896.970703
106.028297	17444.539062
107.036102	258316.40625
107.045197	27681.050781
117.896202	3839.929932
131.023895	5154.509766
132.031998	8834.19043
133.039093	46404.789062
146.047897	7709.029785
146.9384	21237.470703
148.062607	3427999.0
148.077393	248560.09375
148.083603	113356.203125
149.066895	8103.52002
158.951797	6114.560059
173.520905	10977.480469
175.451797	3810.030029
190.929001	8348.639648
215.482803	4025.580078
280.105286	27154.810547
326.111511	4023.610107
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125084
PEPMASS=326.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-Methyladenosine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125084
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125084
SCANS=5473
58.9589	5642.339844
60.867599	3281.620117
65.014801	7072.930176
65.018204	3639.669922
67.333397	4365.140137
80.390404	3782.800049
82.040802	13606.839844
102.948502	24299.130859
106.028297	20233.810547
107.036102	225658.90625
107.045303	27277.699219
113.192299	4054.959961
117.021599	4076.469971
131.023804	4415.390137
132.032196	8478.44043
133.0392	54703.390625
142.980804	4575.799805
146.047501	5640.75
146.9384	17283.289062
148.062607	3448316.0
148.077393	251239.203125
148.083603	106192.296875
149.066193	10984.660156
158.950897	5813.790039
173.496307	6748.149902
174.2612	3921.840088
188.206406	3709.219971
190.929504	7526.890137
280.105499	24910.869141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125085
PEPMASS=326.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-Methyladenosine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125085
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125085
SCANS=5474
58.959	6574.049805
65.014503	8935.200195
81.3078	3084.669922
82.040901	13672.19043
85.260002	3791.199951
87.6577	3768.709961
96.285202	3640.360107
97.9673	3243.679932
102.948502	19353.980469
106.028397	12274.679688
106.035599	4072.810059
107.036201	250619.40625
107.045303	28349.380859
123.935501	4004.030029
125.254303	3574.629883
131.023102	5835.52002
132.032196	8398.639648
133.039307	52794.289062
140.964905	6817.009766
146.048599	7710.160156
146.938599	17572.970703
148.062698	3597426.0
148.077499	256785.59375
148.083694	118051.296875
149.065994	15972.820312
158.952499	4675.879883
174.556595	3930.669922
186.116898	3616.709961
190.928101	11651.129883
225.445908	3687.129883
258.954895	5520.240234
280.104889	23451.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125086
PEPMASS=326.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-Methyladenosine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125086
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125086
SCANS=5475
57.7369	3857.560059
58.959099	4935.140137
60.0681	3748.300049
64.007103	3845.280029
65.014702	6689.740234
69.172897	3843.689941
79.512497	4100.180176
82.040802	11731.299805
92.025299	5549.049805
92.111504	4396.169922
102.948601	18595.730469
106.028099	15034.980469
107.036003	211061.296875
107.045197	21808.460938
133.0392	45912.890625
137.113495	3632.169922
140.964096	9984.679688
142.980103	7381.25
146.047806	9092.25
146.938599	11902.919922
148.0625	3230810.0
148.077301	234692.59375
148.083496	104234.101562
149.065994	5770.259766
190.929001	9019.200195
255.453201	4810.02002
280.104889	22653.869141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125087
PEPMASS=280.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-Methyladenosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125087
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125087
SCANS=5476
54.654701	10646.419922
54.816399	8192.679688
60.301601	7592.859863
65.014099	40244.519531
66.359901	8891.040039
70.0336	8941.410156
71.596199	9543.790039
82.040703	52494.359375
92.024597	10151.549805
106.028198	58151.710938
107.036102	640522.6875
110.259201	7976.330078
117.020401	9004.330078
131.023895	20040.289062
132.031494	40681.539062
133.0392	125208.296875
138.872192	8106.490234
146.047195	12408.570312
148.062607	3611988.0
149.065598	36581.0
201.070694	14467.400391
201.289597	18616.820312
202.873795	25729.109375
277.021393	10839.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125088
PEPMASS=280.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-Methyladenosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125088
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125088
SCANS=5477
55.709202	7428.919922
55.973801	7842.839844
65.014503	21637.919922
82.041	39030.25
106.028801	43671.019531
106.731796	8418.740234
107.036301	419183.8125
131.024796	11284.839844
132.031693	26338.259766
133.039307	83522.242188
148.062805	2185158.0
149.065506	28220.869141
201.072006	9737.5
201.290405	18834.089844
202.871902	20640.130859
232.953293	9483.219727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125089
PEPMASS=340.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-Methyladenosine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125089
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125089
SCANS=5478
104.733498	9612.540039
107.036301	24911.919922
111.671898	9905.740234
122.897301	11784.769531
131.563507	14789.280273
133.039993	21395.5
134.048401	18779.669922
147.569107	31114.130859
148.062805	18408140.0
148.559402	34138.46875
149.065506	312504.5
201.072601	22424.380859
201.292007	41046.390625
202.871597	31299.580078
278.821808	82861.75
280.105408	45788140.0
281.10791	1989192.0
281.3974	88632.476562
281.432404	26287.990234
341.127808	29231.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125090
PEPMASS=340.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-Methyladenosine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125090
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125090
SCANS=5479
110.819901	56857.96875
119.691101	62477.269531
133.516098	70951.398438
148.062805	12652100.0
149.065704	335713.3125
180.321304	88631.828125
201.070908	184108.59375
201.289307	429416.09375
202.873093	386809.0
278.815887	119301.898438
280.105591	49447440.0
281.108093	2263107.0
281.400604	115334.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125091
PEPMASS=340.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-Methyladenosine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125091
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125091
SCANS=5480
114.330704	50804.609375
148.062897	4151144.0
149.066299	107803.898438
188.9216	59292.460938
201.069107	92095.703125
201.290497	239526.296875
202.871796	187034.40625
280.105591	17251250.0
281.108093	697235.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125092
PEPMASS=340.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-Methyladenosine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c(c1=N)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1
INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125092
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125092
SCANS=5481
102.8563	12494.459961
148.062805	1311505.0
149.066605	19558.570312
162.877594	18964.160156
162.8936	17302.990234
201.071594	24392.539062
201.287399	85009.070312
202.874802	86103.273438
244.603104	17821.050781
280.105591	5601292.0
281.108307	250506.59375
282.957794	20679.380859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125093
PEPMASS=347.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Inosinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125093
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125093
SCANS=5482
62.964199	31258.539062
65.014503	43911.738281
65.018097	24704.400391
78.953201	476262.5
78.958801	12750560.0
78.9646	2217386.0
78.967598	464467.5
92.0252	1049564.0
92.032501	141566.203125
92.716698	15365.660156
96.9617	142987.59375
96.969398	4325966.0
96.977303	554815.3125
96.981003	143693.5
120.969803	19387.070312
135.031097	3580169.0
135.044006	293666.6875
135.049606	116943.203125
136.034698	18378.800781
138.979996	209904.203125
149.046906	25385.830078
150.979996	376732.09375
150.994797	27856.210938
156.162292	16366.950195
159.5849	15046.469727
177.042999	25545.390625
190.524307	15533.320312
192.990799	139246.59375
211.001495	579243.6875
211.025497	28942.619141
347.0401	2300546.0
347.09201	83407.359375
347.114807	57978.820312
348.045013	31132.119141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125094
PEPMASS=347.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Inosinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125094
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125094
SCANS=5483
59.482201	18347.109375
62.964199	28177.839844
65.014503	44181.859375
75.319099	19338.179688
75.753899	17800.240234
78.953003	461752.40625
78.958702	13418030.0
78.9646	2294510.0
78.967499	501980.8125
92.025101	1079247.0
92.032402	143118.59375
96.961502	151071.40625
96.969299	4574166.0
96.977203	577475.625
96.980904	173302.703125
120.429398	21869.160156
120.969498	23657.820312
123.622704	20940.080078
135.031006	3807295.0
135.0439	306006.3125
135.049393	135021.40625
138.979797	224183.5
139.411697	18732.929688
149.047607	26383.660156
150.979996	459989.0
173.522598	32719.800781
177.042801	23639.300781
192.990494	160556.40625
211.001205	676039.1875
211.025299	38258.398438
250.403595	22738.630859
347.039795	2844734.0
347.114899	80971.953125
348.046692	31968.619141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125095
PEPMASS=347.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Inosinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125095
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125095
SCANS=5484
60.5802	27626.949219
62.964199	29872.630859
63.763199	23036.470703
65.014603	58613.75
66.388901	26440.060547
76.185898	27237.619141
78.953102	435282.5
78.958801	11981140.0
78.9646	2113201.0
78.967499	456227.3125
92.025101	954581.3125
92.032402	130014.898438
96.9617	136040.90625
96.969299	4077868.0
96.977203	544731.0
96.981102	161943.0
135.031006	3413958.0
135.044006	313501.59375
135.049896	98678.601562
138.979996	213259.90625
139.296799	27908.980469
150.979904	410494.09375
161.460602	26184.099609
177.042999	31624.669922
180.571899	28628.910156
192.990295	136284.703125
196.986404	35799.539062
211.001297	626687.125
211.025299	51880.871094
276.805695	26633.189453
347.039886	2491904.0
347.09201	79107.546875
348.039307	29814.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125096
PEPMASS=347.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Inosinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125096
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125096
SCANS=5485
55.157501	19121.759766
71.252502	22757.740234
74.625801	20983.490234
78.952003	263566.1875
78.957703	7229481.0
78.963501	1237389.0
78.9664	278864.40625
87.392403	20547.669922
92.023804	523676.1875
92.031097	80052.679688
96.960197	79740.460938
96.967903	2469731.0
96.9758	318075.6875
96.979698	95113.492188
135.029099	2098300.0
135.042007	174269.09375
135.048004	66861.3125
138.977798	139271.09375
150.977798	232817.90625
164.386703	18468.150391
192.987793	64805.730469
202.075806	1491.449951
210.998398	329961.90625
228.509903	20684.339844
347.034912	1233297.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125097
PEPMASS=347.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Inosinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125097
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125097
SCANS=5486
60.968899	14277.910156
65.013702	18489.519531
69.608902	12999.160156
78.952103	204097.796875
78.957703	5368435.0
78.963501	910998.1875
78.9664	190729.59375
92.023903	416148.59375
92.031197	57536.648438
96.960297	58453.441406
96.968002	1816201.0
96.975899	228049.296875
96.979698	62618.390625
135.029205	1579849.0
135.042099	130341.898438
135.047501	57314.371094
135.571793	14722.230469
138.978195	89233.148438
150.977905	146330.796875
159.719604	14672.610352
192.271896	15651.799805
192.800797	14132.139648
192.987701	49410.859375
202.075699	1495.290039
210.998306	256499.40625
338.968109	13345.0
347.035095	951859.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125098
PEPMASS=347.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Inosinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125098
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125098
SCANS=5487
92.982498	2217.919922
96.969498	19706.609375
105.672302	2643.350098
117.219002	2836.409912
119.243301	2660.280029
120.970596	5341.330078
135.031097	76182.976562
135.043594	6613.459961
138.979996	47666.800781
150.979996	285519.90625
150.995102	23707.509766
160.878403	3034.52002
162.979507	3234.290039
164.996201	4314.660156
169.862106	3116.860107
170.780594	3739.26001
177.041702	21447.019531
192.990707	182805.703125
202.101501	605.849976
207.052795	3632.399902
211.001297	2958364.0
211.025696	162753.796875
211.036407	87563.710938
214.998596	8281.950195
218.041504	14052.980469
231.052795	15439.519531
249.063095	15342.230469
301.079987	5935.97998
301.115509	25739.509766
348.042908	202268.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125099
PEPMASS=347.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Inosinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125099
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125099
SCANS=5488
96.969398	50780.589844
98.5858	4816.910156
98.7715	4448.259766
103.814102	4708.259766
106.568604	5243.299805
111.545403	5590.410156
120.970299	8766.44043
121.238197	6058.330078
121.381104	5841.839844
135.031097	170333.09375
135.043701	12539.509766
138.980103	109209.398438
150.980103	625282.375
150.994995	47805.480469
162.980804	12635.110352
173.499298	20840.029297
174.979797	9091.509766
177.042007	47367.050781
192.990707	408126.8125
202.101593	565.080017
211.001297	6366624.0
211.025696	336668.40625
211.036301	205223.0
214.996902	23237.210938
231.052399	27611.580078
249.063599	35972.148438
301.115509	15508.429688
307.004791	8523.69043
329.03009	12453.889648
348.043091	463573.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125100
PEPMASS=347.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Inosinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125100
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125100
SCANS=5489
96.969398	63607.0
96.9757	22047.859375
99.723099	11655.919922
122.115601	15565.480469
135.031097	253094.09375
138.980103	166994.09375
140.731094	15441.769531
143.570206	16275.730469
145.876297	17138.929688
150.373901	18244.640625
150.979996	942797.1875
150.994705	66754.210938
164.995895	26241.310547
170.980301	19740.820312
173.496994	34948.339844
177.042099	63364.550781
177.058502	18622.849609
182.591904	17222.369141
192.990707	606553.0
202.101501	630.940002
211.001297	10568090.0
211.025696	558677.375
211.036301	326669.8125
212.007004	19961.439453
214.997803	25515.140625
231.053299	33108.519531
249.063095	44146.070312
266.19931	22941.820312
329.029297	35569.050781
348.044495	46694.078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125101
PEPMASS=347.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Inosinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125101
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125101
SCANS=5490
90.417397	26866.359375
92.961502	28056.179688
95.429497	32054.019531
96.9683	41392.0
123.7258	35671.890625
126.902298	36011.648438
127.815201	38702.460938
129.172302	34041.320312
132.361298	36623.53125
135.029907	93532.328125
138.978394	63892.359375
150.977905	397009.6875
164.407104	45271.511719
192.987793	345723.1875
202.075699	14292.950195
202.098404	818.780029
210.998199	5009283.0
211.022598	263372.0
211.033401	134178.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125102
PEPMASS=347.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Inosinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1[nH]c2c(c(=O)n1)ncn2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
INCHI=InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125102
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125102
SCANS=5491
92.6604	16088.669922
106.727997	16359.150391
135.029297	40182.421875
150.977493	192204.5
192.987793	145076.203125
202.075607	13259.530273
202.098404	706.580017
210.998001	2327059.0
211.022202	130358.101562
217.080902	28261.830078
231.049606	25633.800781
231.770905	24710.419922
284.34491	27332.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125103
PEPMASS=523.886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-T2 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125103
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125103
SCANS=5492
52.423801	26795.869141
52.558102	25168.789062
52.646301	25268.570312
72.008797	1259654.0
72.013901	234870.0
86.312302	26803.240234
101.943901	26903.259766
126.904701	31868090.0
126.916298	2834949.0
126.9216	1132257.0
222.056198	78897.109375
224.073303	29693.660156
268.717712	30814.740234
322.958405	70534.34375
379.953888	35658.0
506.862091	45721.21875
523.885315	104706.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125104
PEPMASS=523.895
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-T2 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125104
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125104
SCANS=5493
54.798	30047.789062
69.951897	30893.460938
72.008904	1368874.0
72.014	272007.40625
126.166397	29925.039062
126.9049	34790688.0
126.916496	3152786.0
126.921799	1272292.0
173.521805	182568.296875
222.055893	60142.628906
224.072906	49034.710938
322.960785	66172.609375
373.117004	34030.460938
451.118286	31681.150391
478.212311	33126.449219
506.863098	76738.289062
523.887817	137817.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125105
PEPMASS=523.886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-T2 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125105
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125105
SCANS=5494
60.105099	23968.150391
72.008904	1259269.0
72.014	234442.796875
74.221001	24745.429688
76.4142	27233.009766
126.9049	31549130.0
126.916496	2804400.0
126.921799	1094920.0
222.058899	50815.960938
322.960999	62197.101562
323.967407	30222.820312
506.863098	68498.171875
523.886475	116863.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125106
PEPMASS=523.886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-T2 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125106
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125106
SCANS=5495
53.445801	31326.210938
72.008797	1087431.0
72.013901	200401.0
75.052399	25692.339844
75.607002	26176.130859
78.527199	24661.509766
121.0149	26119.039062
126.9048	28970030.0
126.916397	2572589.0
126.921799	1029397.0
222.056396	31773.25
224.072906	48979.539062
506.855988	80951.359375
523.887024	93189.992188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125107
PEPMASS=523.894
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-T2 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125107
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125107
SCANS=5496
50.712799	23930.480469
72.007797	902114.875
72.012901	166239.796875
99.973099	22275.609375
118.906197	28185.130859
125.578003	23706.679688
126.903	24016330.0
126.914597	2144866.0
126.919899	860105.625
132.839493	27072.349609
173.495605	145755.296875
202.0755	1537.569946
222.054092	50201.28125
224.069397	36536.730469
322.951996	42053.96875
326.374207	25916.380859
506.848602	53237.480469
523.879211	69730.851562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125108
PEPMASS=523.886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-T2 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125108
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125108
SCANS=5497
153.434402	39256.261719
173.495102	207355.09375
253.121796	54514.148438
322.957703	174652.796875
327.078705	56206.101562
336.974915	77826.710938
379.955994	449217.8125
395.974701	376924.1875
396.981903	627693.375
452.821411	50494.25
505.878204	168803.59375
506.860413	40380928.0
507.864197	2160817.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125109
PEPMASS=523.886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-T2 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125109
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125109
SCANS=5498
142.867798	16054.240234
163.003799	20443.990234
167.799103	19396.529297
173.497101	94566.460938
176.462997	19599.5
194.098404	21338.619141
209.823303	18386.220703
224.199905	18837.710938
230.601807	19852.529297
352.580109	23891.240234
379.955414	85282.859375
395.973694	57594.539062
396.982391	86515.34375
505.87619	30830.449219
506.860504	7522049.0
507.864594	436758.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125110
PEPMASS=523.886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-T2 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125110
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125110
SCANS=5499
60.423401	23362.179688
63.080502	25417.330078
65.372704	24989.539062
72.008797	3717565.0
126.511299	162329.0
126.9048	67043568.0
127.300102	140566.796875
201.288605	79841.0
202.871994	64017.03125
222.055603	149858.203125
223.063202	43478.539062
224.071304	90932.007812
254.815598	43110.589844
295.774109	30559.410156
322.957886	379306.40625
406.107208	31813.300781
522.10199	34400.671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125111
PEPMASS=523.886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-T2 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125111
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125111
SCANS=5500
72.008698	4559918.0
73.011902	60491.378906
107.793098	42735.679688
126.5112	101644.101562
126.9048	85858352.0
127.300301	118779.703125
201.289093	58646.730469
202.872604	57747.910156
222.056	226773.09375
224.070908	144135.5
250.052002	49896.058594
254.819901	58524.230469
322.958313	345502.6875
335.966888	59713.628906
336.925812	50043.988281
477.178802	51486.550781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125112
PEPMASS=523.886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-T2 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125112
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125112
SCANS=5501
50.112099	47789.921875
52.372898	54513.46875
72.008698	5368875.0
126.510597	74247.15625
126.9048	88212800.0
127.3013	158546.0
145.457199	63091.03125
180.082703	68648.09375
186.878006	61437.601562
201.287292	99077.382812
202.875397	84036.40625
222.055801	189001.703125
224.070999	103291.296875
250.051697	55875.71875
322.958313	424221.90625
372.748688	57590.859375
454.399506	57556.761719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125113
PEPMASS=523.886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-T2 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125113
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125113
SCANS=5502
55.500301	40746.320312
70.162201	48724.460938
72.008904	4599493.0
73.0121	63313.699219
81.425697	53407.050781
88.080902	46191.128906
126.511299	66328.976562
126.9049	79513912.0
127.3004	65827.710938
201.072998	56817.800781
222.055893	170900.5
224.071106	131581.703125
254.816696	57451.890625
322.957306	447377.09375
351.97699	56434.691406
379.954987	272015.0
395.973206	97852.65625
396.979614	175952.09375
506.859711	1931581.0
507.863586	173970.59375
523.886475	1945970.0
524.890015	222683.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125114
PEPMASS=523.886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-T2 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125114
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125114
SCANS=5503
66.520401	43899.589844
67.479301	35572.449219
70.021896	35404.050781
72.008904	3667016.0
77.324097	38654.121094
121.249496	39103.289062
126.511597	96918.929688
126.904999	61093060.0
127.3004	91548.023438
201.069702	45248.730469
201.289093	106359.898438
202.872498	72645.492188
222.055298	145694.203125
224.071396	83655.09375
251.355194	43074.089844
322.958008	361980.40625
335.964691	40530.289062
349.968292	56091.488281
379.956207	149911.203125
395.975891	115305.796875
396.982086	77140.226562
506.859192	1247353.0
507.865509	108150.0
523.886108	1308253.0
524.890015	78042.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125115
PEPMASS=523.886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-T2 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125115
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125115
SCANS=5504
60.423401	23362.179688
63.080502	25417.330078
65.372704	24989.539062
72.008797	3717565.0
126.511299	162329.0
126.9048	67043568.0
127.300102	140566.796875
201.288605	79841.0
202.871994	64017.03125
222.055603	149858.203125
223.063202	43478.539062
224.071304	90932.007812
254.815598	43110.589844
295.774109	30559.410156
322.957886	379306.40625
406.107208	31813.300781
522.10199	34400.671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125116
PEPMASS=523.886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-T2 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125116
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125116
SCANS=5505
72.008698	4559918.0
73.011902	60491.378906
107.793098	42735.679688
126.5112	101644.101562
126.9048	85858352.0
127.300301	118779.703125
201.289093	58646.730469
202.872604	57747.910156
222.056	226773.09375
224.070908	144135.5
250.052002	49896.058594
254.819901	58524.230469
322.958313	345502.6875
335.966888	59713.628906
336.925812	50043.988281
477.178802	51486.550781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125117
PEPMASS=523.886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-T2 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125117
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125117
SCANS=5506
50.112099	47789.921875
52.372898	54513.46875
72.008698	5368875.0
126.510597	74247.15625
126.9048	88212800.0
127.3013	158546.0
145.457199	63091.03125
180.082703	68648.09375
186.878006	61437.601562
201.287292	99077.382812
202.875397	84036.40625
222.055801	189001.703125
224.070999	103291.296875
250.051697	55875.71875
322.958313	424221.90625
372.748688	57590.859375
454.399506	57556.761719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125118
PEPMASS=523.886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-T2 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125118
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125118
SCANS=5507
55.500301	40746.320312
70.162201	48724.460938
72.008904	4599493.0
73.0121	63313.699219
81.425697	53407.050781
88.080902	46191.128906
126.511299	66328.976562
126.9049	79513912.0
127.3004	65827.710938
201.072998	56817.800781
222.055893	170900.5
224.071106	131581.703125
254.816696	57451.890625
322.957306	447377.09375
351.97699	56434.691406
379.954987	272015.0
395.973206	97852.65625
396.979614	175952.09375
506.859711	1931581.0
507.863586	173970.59375
523.886475	1945970.0
524.890015	222683.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125119
PEPMASS=523.886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-T2 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125119
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125119
SCANS=5508
66.520401	43899.589844
67.479301	35572.449219
70.021896	35404.050781
72.008904	3667016.0
77.324097	38654.121094
121.249496	39103.289062
126.511597	96918.929688
126.904999	61093060.0
127.3004	91548.023438
201.069702	45248.730469
201.289093	106359.898438
202.872498	72645.492188
222.055298	145694.203125
224.071396	83655.09375
251.355194	43074.089844
322.958008	361980.40625
335.964691	40530.289062
349.968292	56091.488281
379.956207	149911.203125
395.975891	115305.796875
396.982086	77140.226562
506.859192	1247353.0
507.865509	108150.0
523.886108	1308253.0
524.890015	78042.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125120
PEPMASS=523.886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,5-T2 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)Oc2c(cc(cc2I)C[C@@H](C(=O)O)N)I
INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125120
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125120
SCANS=5509
201.070496	22529.269531
201.289093	45958.460938
202.873001	44699.480469
222.056198	18920.070312
224.071701	34584.101562
225.079697	10017.480469
226.087204	9800.469727
250.051498	47727.628906
254.816193	15257.209961
277.725006	9688.19043
322.958191	588960.8125
323.96521	29831.970703
335.966309	43973.738281
336.973999	172036.203125
349.970886	20816.179688
351.984711	69313.101562
352.992096	44627.058594
377.964996	25553.599609
379.95639	830172.875
380.959991	9257.450195
395.975311	245243.703125
396.98291	361044.90625
398.839691	26483.720703
499.297211	8942.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125121
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylmalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=UKFXDFUAPNAMPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125121
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125121
SCANS=5510
69.0298	172626.90625
69.034302	4642110.0
69.039101	779677.875
69.041496	170073.90625
71.014	40430.269531
78.189499	38408.648438
87.0382	1689344.0
87.044899	48075608.0
87.051498	6102016.0
87.054703	1602208.0
100.933296	115774.601562
106.142502	36923.960938
113.477203	38710.449219
125.362099	33358.140625
131.034897	959124.125
131.052704	45194.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125122
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylmalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=UKFXDFUAPNAMPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125122
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125122
SCANS=5511
52.437099	70359.523438
54.011101	92300.09375
69.034302	5890480.0
69.039101	1009833.0
87.0382	1969414.0
87.044899	58653848.0
87.051598	7532823.0
87.054703	2031915.0
100.933403	137710.0
131.034897	1171933.0
131.0466	106997.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125123
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylmalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=UKFXDFUAPNAMPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125123
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125123
SCANS=5512
69.034302	4392028.0
69.039101	749501.6875
73.186996	92937.953125
87.0382	1689059.0
87.044899	50919020.0
87.051598	6458351.0
87.054703	1832849.0
131.034805	1027310.0
173.517593	214952.0
174.675903	83841.898438
177.3228	85020.179688
180.8423	75384.132812
185.841202	89058.929688
202.1017	267.549988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125124
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylmalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=UKFXDFUAPNAMPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125124
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125124
SCANS=5513
69.034401	3151345.0
69.039101	540479.125
70.574699	66295.421875
87.0383	1027351.0
87.044899	30704410.0
87.051598	3990376.0
87.054802	1059125.0
100.933998	123808.5
104.345703	73348.96875
131.034897	796091.625
173.498093	193059.703125
200.376999	86568.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125125
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylmalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=UKFXDFUAPNAMPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125125
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125125
SCANS=5514
53.484299	49261.859375
69.034401	1601079.0
69.0392	261061.703125
76.717697	48494.171875
77.997597	42845.878906
83.930199	41601.5
85.948601	43139.800781
87.0382	504549.5
87.044899	16221100.0
87.051598	1983745.0
87.054703	582266.875
94.480103	41853.0
94.893799	51697.789062
99.926102	71538.09375
100.933296	193656.90625
131.034897	307533.90625
154.101395	44609.648438
155.039505	40769.378906
173.517395	114947.601562
175.656693	44846.488281
184.350006	46333.921875
202.1017	240.039993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125126
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylmalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=UKFXDFUAPNAMPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125126
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125126
SCANS=5515
50.8503	51807.058594
52.548698	54392.679688
54.0107	240334.40625
57.6311	51017.03125
60.2869	50147.859375
69.034302	5844539.0
70.945099	58794.929688
78.464996	49664.691406
84.394203	52929.011719
86.8228	50866.949219
87.0448	53418980.0
102.478401	51159.0
129.309601	59437.191406
131.034698	552241.125
157.956696	57444.460938
187.892105	53648.640625
200.767303	60204.808594
201.070908	70490.882812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125127
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylmalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=UKFXDFUAPNAMPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125127
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125127
SCANS=5516
54.0107	217298.703125
69.034302	5686719.0
70.113297	57707.78125
86.821602	104897.5
87.0448	54364700.0
87.269302	115185.296875
98.943497	67636.546875
131.034805	533488.875
157.948502	62303.550781
180.689301	61837.019531
185.590897	67219.359375
201.289597	166676.5
202.873199	164595.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125128
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylmalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=UKFXDFUAPNAMPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125128
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125128
SCANS=5517
53.364399	58601.800781
54.0107	257207.0
60.928699	54355.78125
69.034203	5819525.0
87.0448	53069360.0
87.269302	86093.710938
131.034805	673802.8125
187.150299	56786.25
201.288101	119429.796875
202.873993	129741.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125129
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylmalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=UKFXDFUAPNAMPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125129
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125129
SCANS=5518
54.0107	234034.5
62.557201	49071.410156
63.151501	50589.941406
69.034302	5893007.0
69.900703	48602.410156
86.820801	113277.0
87.0448	54847740.0
87.269501	78115.820312
92.018997	54383.25
98.180702	50771.640625
121.600403	56558.109375
131.034897	752911.125
167.236099	54098.210938
201.071106	85078.070312
201.288101	154638.796875
202.8741	143592.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125130
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylmalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=UKFXDFUAPNAMPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125130
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125130
SCANS=5519
53.444099	46809.230469
54.0107	235195.296875
69.034203	5620339.0
69.041	144574.796875
69.479797	46298.109375
74.394798	53627.800781
82.689697	50057.601562
87.044701	49844032.0
87.2687	68837.546875
131.034698	599002.6875
154.847794	45722.300781
190.055496	62498.730469
199.707794	49036.75
201.290207	98073.320312
202.871307	92484.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125131
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylmalonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=UKFXDFUAPNAMPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125131
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125131
SCANS=5520
56.846901	42393.21875
86.821404	153198.796875
87.044701	92671264.0
87.269096	129106.0
92.691803	53247.679688
103.755997	59146.519531
107.538399	52928.140625
157.435806	55812.0
161.226807	59420.980469
201.289597	131457.0
202.872192	107606.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125132
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylmalonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=UKFXDFUAPNAMPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125132
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125132
SCANS=5521
54.3559	61845.519531
60.293701	62816.449219
86.821297	173594.0
87.0448	91410408.0
87.269096	124524.0
137.977493	65035.03125
171.746094	63008.789062
201.070404	107233.101562
201.289505	186492.59375
202.873199	214081.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125133
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylmalonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=UKFXDFUAPNAMPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125133
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125133
SCANS=5522
64.263298	66266.648438
71.932602	63576.699219
86.821098	138065.40625
87.044701	86613664.0
87.269501	150996.40625
119.452904	63298.910156
122.6241	61768.488281
123.176003	72238.09375
142.861496	62023.851562
192.3629	66914.679688
199.564407	63265.449219
201.071304	71770.84375
201.288193	153080.90625
202.873795	144967.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125134
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylmalonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=UKFXDFUAPNAMPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125134
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125134
SCANS=5523
50.3368	48513.21875
86.821503	171507.09375
87.044998	66095008.0
87.269203	113367.5
107.351799	58451.019531
128.981903	57265.980469
150.700394	56719.390625
168.058395	64070.890625
201.069901	136078.90625
201.289093	200609.796875
202.873703	209029.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125135
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ethylmalonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C(=O)O)C(=O)O
INCHI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
INCHIAUX=UKFXDFUAPNAMPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125135
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125135
SCANS=5524
83.708801	39840.980469
86.821999	43981.96875
87.044701	50997952.0
87.268799	51727.578125
101.822098	41361.210938
110.687798	37793.539062
171.869995	39955.328125
201.071701	67899.132812
201.291107	78178.476562
202.871094	99162.117188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125136
PEPMASS=144.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=g-Guanidinobutyrate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125136
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125136
SCANS=5525
54.567902	5713.700195
57.5877	5587.569824
58.040798	31639.070312
65.275398	5557.759766
81.045502	22011.660156
83.061203	450863.8125
83.067497	59915.699219
84.045197	76349.210938
84.051498	9522.639648
85.029701	9339.179688
102.055801	3135556.0
102.064201	319009.0
102.0681	110826.898438
127.051201	49911.398438
144.045807	7812.080078
144.077698	106273.601562
166.978104	5741.060059
200.385895	6937.669922
202.101303	250.330002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125137
PEPMASS=144.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=g-Guanidinobutyrate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125137
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125137
SCANS=5526
52.382198	7081.029785
58.040798	29056.179688
75.073799	7523.310059
81.045502	31278.519531
81.050903	15781.080078
83.061203	485663.8125
83.067497	62357.539062
84.045197	87889.0
88.894897	8550.169922
102.055801	3652716.0
102.064201	374343.8125
102.0681	130046.296875
126.068199	12556.05957
127.051102	59963.980469
134.702805	7579.259766
137.245895	6904.790039
144.077698	122058.703125
173.519608	19351.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125138
PEPMASS=144.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=g-Guanidinobutyrate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125138
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125138
SCANS=5527
57.963501	9767.950195
58.040901	35018.839844
64.484001	8305.139648
81.0457	26062.070312
83.061203	480964.40625
83.067497	65611.132812
84.045097	89509.25
99.741699	8368.05957
102.055801	3916180.0
102.064201	394728.0
102.0681	142089.703125
126.0672	10379.219727
127.051201	68404.507812
144.077698	109963.0
151.397995	9155.669922
202.101105	211.960007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125139
PEPMASS=144.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=g-Guanidinobutyrate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125139
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125139
SCANS=5528
53.817902	9007.509766
58.040901	27484.160156
81.0457	32564.400391
83.061203	464598.59375
83.067497	63766.789062
84.045303	80532.5625
84.051498	18084.550781
102.055801	3131846.0
102.064301	313818.5
102.068199	121016.101562
126.068001	12943.660156
127.051003	50561.191406
144.077805	104702.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125140
PEPMASS=144.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=g-Guanidinobutyrate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125140
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125140
SCANS=5529
58.041199	16500.730469
67.508698	7126.790039
72.658203	7796.540039
79.232697	8152.379883
81.045799	11200.519531
83.061203	324877.8125
83.067398	44907.558594
84.045197	59272.511719
89.583298	7188.22998
102.055702	2451323.0
102.064201	263711.6875
102.0681	87410.296875
126.066597	10634.889648
127.051201	46312.53125
139.653702	8537.0
144.077698	67870.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125141
PEPMASS=144.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=g-Guanidinobutyrate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125141
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125141
SCANS=5530
54.034698	33429.539062
55.0298	37017.089844
55.358601	17816.710938
58.040699	253387.09375
81.045403	219635.0
83.061096	3922022.0
84.045097	731699.6875
85.029099	48256.460938
100.0877	24370.839844
101.772301	39991.96875
102.055603	26058660.0
102.340302	35951.039062
126.067299	45198.230469
127.051102	259213.0
144.077499	434635.1875
159.719101	18562.900391
201.070694	23379.220703
201.289505	43012.828125
202.872696	23662.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125142
PEPMASS=144.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=g-Guanidinobutyrate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125142
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125142
SCANS=5531
50.850498	41606.890625
54.034901	52075.359375
58.040901	310186.59375
81.045601	291561.8125
83.061302	5073712.0
84.045303	833980.125
85.029297	50503.371094
95.458298	32072.570312
101.772301	68397.273438
102.055901	32928390.0
102.340103	60218.710938
126.067596	79238.898438
127.051201	319480.5
144.077698	548100.8125
201.289993	109220.101562
202.870804	95051.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125143
PEPMASS=144.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=g-Guanidinobutyrate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125143
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125143
SCANS=5532
54.034901	39010.640625
55.029701	47710.039062
58.040699	298064.3125
74.416199	45677.398438
81.045403	218804.0
83.061096	4191115.0
84.045097	824332.875
101.771698	39523.859375
102.055702	28693560.0
102.3405	37609.449219
103.740997	41655.390625
109.408997	39295.851562
127.051201	280935.5
144.077499	492647.40625
146.768097	41936.570312
168.133804	40562.53125
201.072495	51271.058594
201.288406	90542.023438
202.873901	93756.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125144
PEPMASS=144.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=g-Guanidinobutyrate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125144
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125144
SCANS=5533
50.614799	35632.839844
57.783001	43650.851562
58.040699	143835.5
67.603203	34822.730469
81.045403	151892.5
83.061096	2801101.0
84.045097	458403.5
85.028999	42490.511719
88.673897	36942.191406
100.9067	33511.570312
102.055702	18538700.0
112.782402	37767.230469
126.068001	37630.101562
127.051102	168343.0
144.077606	341153.3125
154.986694	33993.859375
201.290497	47106.738281
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125145
PEPMASS=144.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=g-Guanidinobutyrate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125145
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125145
SCANS=5534
51.4888	24432.320312
52.288799	24697.099609
58.040699	93221.15625
61.672401	31200.330078
62.869499	27102.380859
64.595398	23866.160156
81.045502	78515.46875
83.061096	1354347.0
84.044998	228093.296875
102.055702	9505824.0
120.656799	30493.359375
127.051003	99712.34375
144.077606	162536.5
170.4776	29164.810547
170.776306	29921.669922
201.071503	26554.699219
201.290207	70691.773438
202.871994	52989.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125146
PEPMASS=144.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=g-Guanidinobutyrate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125146
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125146
SCANS=5535
62.205299	4147.109863
99.877296	3932.570068
101.771599	24656.609375
102.055603	10158390.0
102.340897	26539.730469
126.056602	4269.419922
126.067101	192622.5
127.051102	1396577.0
200.2883	4289.569824
201.071594	4364.419922
201.287598	11342.070312
202.874207	13198.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125147
PEPMASS=144.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=g-Guanidinobutyrate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125147
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125147
SCANS=5536
101.7724	64369.269531
102.055801	29175660.0
102.340401	71053.023438
126.067299	512655.5
127.0513	4084639.0
201.290497	29491.759766
202.872696	30014.400391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125148
PEPMASS=144.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=g-Guanidinobutyrate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125148
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125148
SCANS=5537
55.899399	38353.070312
63.1129	35629.191406
102.055702	24640810.0
107.991402	37219.550781
111.016602	36875.839844
126.067101	413430.90625
127.051102	3355350.0
142.468094	40355.859375
201.070908	65387.050781
203.946701	38394.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125149
PEPMASS=144.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=g-Guanidinobutyrate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CNC(=N)N
INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125149
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125149
SCANS=5538
62.802399	25628.589844
100.122299	21375.650391
102.055702	5503585.0
126.067101	116315.0
127.051102	710086.1875
137.565598	21459.189453
201.071503	39933.378906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125150
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-) Citramalic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125150
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125150
SCANS=5539
57.034302	1560664.0
57.037899	334223.6875
57.0397	67769.84375
59.013599	394714.5
59.0173	80713.609375
61.0746	17632.699219
61.988499	21611.320312
73.477402	17567.25
85.022598	99503.617188
85.029198	3251849.0
85.035698	430280.3125
85.038696	111447.601562
87.001801	172356.40625
87.0084	5002813.0
87.015198	644759.875
87.018303	181051.0
101.024002	76553.226562
103.039703	507015.6875
103.048401	55235.378906
109.110802	16822.320312
129.019104	850018.3125
129.030899	68807.34375
147.029694	4550815.0
147.044006	293520.1875
147.0504	158082.796875
160.481506	18607.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125151
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-) Citramalic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125151
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125151
SCANS=5540
50.897999	18670.410156
51.750801	21198.080078
57.034302	1557578.0
57.037899	319027.1875
57.0396	57679.949219
59.013599	428899.8125
59.0173	88015.703125
61.988499	19560.710938
62.980099	20026.289062
65.743301	19329.970703
69.752602	18482.839844
83.120499	16995.039062
85.022697	105924.296875
85.029297	3322106.0
85.035698	421373.8125
85.038696	115501.203125
87.001801	167358.796875
87.008499	5145748.0
87.015198	634220.5
87.018402	189175.40625
101.024101	95129.132812
103.039803	476907.90625
129.019196	933688.625
129.031006	71768.132812
147.029694	4643964.0
147.044098	290238.3125
147.0504	153123.0
167.182205	18986.25
173.498093	79497.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125152
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-) Citramalic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125152
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125152
SCANS=5541
50.615398	23967.070312
57.034302	1795378.0
57.037899	393853.59375
59.013599	461151.5
59.0173	93428.453125
85.029198	3534599.0
85.035698	455914.59375
85.038803	116034.601562
87.001999	177517.09375
87.008499	5462655.0
87.015198	680916.5
87.018402	197142.203125
100.910896	28487.199219
101.024101	86010.617188
103.039803	555822.8125
103.048302	60864.390625
123.7556	28155.0
129.019196	965396.125
147.029694	4758814.0
147.044006	295585.6875
147.0504	152960.203125
173.498398	86646.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125153
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-) Citramalic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125153
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125153
SCANS=5542
51.808601	24671.310547
53.261299	24916.089844
57.034401	1610585.0
57.037998	348189.0
57.039799	60399.890625
59.013599	453445.5
59.017399	95425.273438
85.029297	3420032.0
85.035797	450483.09375
85.038803	134597.09375
87.0019	179923.203125
87.008499	5271852.0
87.015198	682932.375
87.018501	198843.0
101.0242	66751.15625
103.039803	525031.3125
103.0485	62276.820312
129.019196	884378.3125
129.031006	67447.578125
147.0298	4835293.0
147.044205	313202.5
147.050507	154169.796875
168.306	28255.490234
185.0009	23892.810547
202.101395	255.600006
203.911194	23630.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125154
PEPMASS=147.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-) Citramalic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125154
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125154
SCANS=5543
53.796398	21624.210938
56.161499	19351.279297
57.034302	1398866.0
57.037899	299656.09375
59.013599	332821.8125
59.017399	72253.21875
64.885902	24698.509766
78.040604	20734.050781
85.029297	2685021.0
85.035698	356727.40625
85.038696	87332.75
87.001999	140200.703125
87.008499	4276200.0
87.015198	541405.1875
87.018402	141174.90625
101.0242	74614.203125
103.039803	394260.0
118.542099	25340.210938
129.019196	688786.8125
129.031006	55410.550781
147.029694	3899745.0
147.044098	251511.59375
147.0504	127270.703125
202.101303	262.029999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125155
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-) Citramalic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125155
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125155
SCANS=5544
57.034302	535964.8125
57.037899	119286.703125
57.039799	21240.449219
61.988098	37173.128906
61.9921	5988.5
85.022797	49710.601562
85.029198	1474883.0
85.035698	196160.703125
85.038803	52828.589844
87.0019	39525.070312
87.008499	1149959.0
87.015198	148783.296875
87.018402	42623.179688
101.024101	35162.941406
102.933403	3659.080078
103.039803	112462.296875
103.0485	10801.570312
129.019196	873877.125
129.031097	65555.632812
129.036407	29194.339844
147.030304	6131.02002
192.989197	3675.909912
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125156
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-) Citramalic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125156
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125156
SCANS=5545
51.350201	6298.700195
52.6703	6105.390137
57.030998	39368.121094
57.034302	954061.3125
57.037899	207128.59375
57.039799	38804.300781
61.9884	14482.5
71.421097	7191.02002
85.022797	88137.140625
85.029198	2582929.0
85.035698	340522.8125
85.038696	85414.640625
87.0019	67590.75
87.008499	1991588.0
87.015198	249182.09375
87.018402	70214.796875
101.0242	52705.050781
103.039803	178056.59375
118.594398	8709.669922
129.019196	1487758.0
129.031097	110886.0
129.036407	44707.089844
147.029907	8881.849609
167.321198	7739.399902
173.519501	17736.240234
202.101501	263.850006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125157
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-) Citramalic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125157
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125157
SCANS=5546
57.034302	754936.3125
57.037899	154236.796875
57.039799	31871.449219
61.988201	38161.269531
61.991402	16424.150391
62.509602	11349.5
62.779701	11339.080078
73.129402	10967.269531
85.022697	69301.328125
85.029198	2057939.0
85.035698	274891.59375
85.038803	64089.441406
87.001602	52818.371094
87.008499	1675564.0
87.015198	210476.90625
87.018501	53949.941406
101.024101	66017.0
103.039803	150584.296875
122.071701	11905.280273
129.019196	1177680.0
129.031097	86869.492188
166.470901	13916.910156
173.520096	17933.029297
202.102005	338.769989
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125158
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-) Citramalic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125158
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125158
SCANS=5547
55.6521	8963.639648
57.034302	338694.0
57.037899	68515.0
59.990898	9836.629883
61.988098	35766.761719
85.029297	987968.8125
85.035698	133891.296875
85.038902	31846.25
87.008499	733077.375
87.015198	97598.796875
101.024002	29471.439453
102.932503	15446.660156
103.039703	63241.410156
103.221901	9657.0
105.246201	10260.509766
113.626701	9894.200195
119.918198	8595.05957
129.019196	583248.375
129.031006	42020.359375
173.497696	15830.790039
179.307098	10026.69043
202.101395	394.600006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125159
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-) Citramalic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125159
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125159
SCANS=5548
57.034302	124572.898438
57.037899	25364.800781
61.988098	45976.0
61.992001	9964.44043
79.387299	3739.909912
85.029297	363093.09375
85.035698	49603.859375
85.038902	12764.980469
87.008499	288134.1875
87.015198	36167.769531
87.018303	12474.530273
93.728798	4193.649902
101.024101	11529.339844
102.931999	20761.230469
102.939499	7481.089844
103.039803	30240.910156
125.613098	4089.879883
129.019196	218292.296875
129.031006	16968.5
129.375702	4148.620117
134.2341	3949.040039
151.072495	3902.97998
173.518906	7730.330078
185.312698	3941.379883
189.877594	4567.700195
202.101395	343.51001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125160
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-) Citramalic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125160
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125160
SCANS=5549
50.134602	3926.72998
54.380901	5268.680176
57.034199	480752.09375
57.975399	39254.949219
59.0135	163485.09375
61.9879	46694.378906
68.995598	5996.919922
85.029099	971939.375
87.008301	1662916.0
101.024002	74973.742188
103.039703	131376.703125
129.019196	258504.0
129.030594	11323.370117
146.908203	14225.089844
147.029602	815960.3125
201.290207	11428.0
202.872101	10091.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125161
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-) Citramalic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125161
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125161
SCANS=5550
57.034199	487199.5
57.9753	42296.011719
59.0135	157799.0
61.987999	44170.070312
68.995399	11287.530273
85.029099	955964.875
87.0084	1593825.0
101.024002	82362.257812
103.039703	144691.59375
129.019196	250374.296875
129.030594	10578.629883
144.938995	5039.910156
146.908295	15545.339844
147.029602	780186.3125
173.688095	5552.680176
184.2108	5757.839844
201.069794	6425.930176
201.287704	17998.410156
202.874603	17789.609375
205.933701	5606.890137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125162
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-) Citramalic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125162
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125162
SCANS=5551
57.034199	474439.6875
57.975399	29922.800781
59.0135	169433.203125
61.987999	40942.761719
65.987099	5939.890137
67.374199	5769.910156
68.995201	7710.649902
70.500702	4554.180176
73.338699	5500.72998
85.029099	967452.3125
87.0084	1602987.0
89.023598	5232.580078
101.023903	68650.351562
102.786499	5793.970215
103.039803	152657.5
129.019196	255340.09375
146.907898	11926.410156
147.029602	789484.5
201.071396	9091.429688
201.288803	9690.870117
202.871094	12774.040039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125163
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-) Citramalic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125163
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125163
SCANS=5552
50.4492	4371.439941
51.618301	5166.709961
55.201401	3918.129883
57.034199	503149.3125
57.039299	13527.580078
57.645802	4182.319824
57.9753	32375.130859
59.0135	173498.796875
60.053299	5193.810059
61.9879	40956.539062
67.784103	4061.409912
71.640701	4550.649902
72.604797	3762.050049
85.029099	962116.6875
85.0383	23842.439453
87.008301	1668793.0
101.024002	75572.953125
103.039703	144183.59375
129.019104	254226.296875
135.427902	4563.350098
146.907898	10873.969727
147.029602	761551.3125
165.778702	4497.330078
201.070801	7049.549805
201.289398	13687.089844
202.872101	13757.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125164
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-) Citramalic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125164
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125164
SCANS=5553
57.034199	481807.8125
57.9753	38892.261719
59.0135	166587.5
61.987999	37689.730469
85.029099	940749.3125
85.038399	23630.199219
87.0084	1613427.0
90.555801	5604.069824
98.922096	4997.640137
101.024002	72564.796875
103.039803	143029.703125
122.814301	5395.339844
129.019196	243936.40625
146.907898	16027.650391
147.029602	813293.625
201.289398	10055.120117
202.873398	11803.150391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125165
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-) Citramalic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125165
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125165
SCANS=5554
56.464802	6563.149902
57.034401	525436.3125
59.013699	80594.476562
63.335701	5522.129883
71.013603	30691.679688
71.0177	6960.310059
73.029297	17420.550781
75.008598	56374.128906
76.516701	6192.069824
77.148598	5035.600098
79.716003	5894.439941
83.009804	5027.97998
83.013603	58811.75
85.029297	374605.09375
87.008598	154479.796875
89.0243	67492.6875
99.008499	263433.40625
101.0243	230172.59375
103.0401	15871.669922
111.008698	277232.1875
117.019096	56890.949219
119.034897	32303.199219
129.019394	1731631.0
150.055298	6059.339844
203.742996	7570.689941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125166
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-) Citramalic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125166
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125166
SCANS=5555
52.861	6102.439941
57.034302	465736.8125
59.0135	61985.648438
71.013603	26872.550781
73.029198	12870.269531
75.0084	40435.140625
83.013603	47125.070312
85.029099	359134.09375
87.003197	8987.219727
87.0084	155009.59375
89.024002	62412.28125
89.330803	7590.899902
93.119003	7546.049805
99.001801	10772.769531
99.0084	237097.796875
101.024101	197647.296875
103.040001	19046.179688
111.008598	240427.796875
117.019096	43203.910156
119.034698	27534.400391
129.019196	1579345.0
173.486893	7113.160156
201.071304	8398.780273
201.289093	34033.429688
202.873306	32200.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125167
PEPMASS=147.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(R)-(-) Citramalic acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125167
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125167
SCANS=5556
51.5937	5644.879883
57.034401	277814.59375
59.013599	28493.369141
61.363602	6013.640137
64.419899	5968.169922
71.013702	12410.889648
73.029503	12293.709961
75.008797	20175.019531
83.013603	24411.369141
85.029297	281716.90625
87.008598	159931.0
89.0243	31598.339844
94.714798	5833.100098
98.716698	6921.339844
99.008598	120672.101562
101.0242	130429.203125
103.040001	19485.759766
111.008797	129352.296875
117.019302	27471.650391
119.035004	15430.219727
129.019394	950063.8125
153.270996	6399.25
201.071198	11764.860352
207.018005	7454.819824
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125168
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Hydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(=O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125168
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125168
SCANS=5557
65.039398	794577.3125
65.0438	142554.796875
65.045998	32906.390625
67.0187	57101.769531
69.568199	7726.529785
76.779999	8171.189941
79.055099	285635.0
79.060898	43925.21875
81.034698	11314.959961
83.050003	11421.490234
92.026604	27835.929688
92.032501	7450.029785
93.034302	80663.523438
95.050102	26854.289062
106.042198	75785.898438
107.040901	177390.703125
107.050003	5856552.0
107.059097	543556.875
107.063103	216930.90625
109.029602	14750.269531
116.678398	9652.839844
121.029198	67319.15625
173.030899	10103.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125169
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Hydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(=O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125169
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125169
SCANS=5558
55.947701	8647.790039
58.439301	8053.450195
63.809399	8170.879883
65.039398	640614.625
65.043701	116077.203125
67.0187	52710.839844
76.928299	7565.47998
79.055	211749.59375
79.060699	28439.589844
85.3619	10323.339844
92.026497	32650.400391
93.034302	51380.859375
95.050499	21840.0
106.042099	60473.199219
107.050003	4800388.0
107.059097	445724.90625
107.063004	172316.796875
109.029297	14365.370117
121.029198	49725.0
121.038803	15968.419922
134.876007	8044.410156
155.923492	7557.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125170
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Hydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(=O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125170
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125170
SCANS=5559
51.701599	9015.099609
59.710201	8518.379883
65.039398	395911.40625
65.043701	72510.890625
65.045998	16257.349609
67.0186	22221.099609
67.022301	9304.349609
77.573601	9045.870117
79.002701	8349.519531
79.055099	129680.898438
79.060699	19054.509766
82.069801	7606.359863
92.027	19111.230469
93.034302	36783.691406
95.050301	17639.75
106.042099	33073.71875
107.050003	3186482.0
107.059097	308330.40625
107.063103	119418.101562
121.028999	26032.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125171
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Hydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(=O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125171
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125171
SCANS=5560
55.018902	8452.389648
60.025299	9282.019531
61.114799	8162.370117
64.031799	24236.529297
65.003197	14165.80957
65.039497	6811886.0
67.018799	362270.1875
77.039902	20509.109375
77.454597	8221.730469
79.019096	9323.349609
79.055099	1481660.0
81.034302	18666.330078
83.050301	21978.189453
92.026497	187162.59375
93.034401	184719.09375
95.049896	156479.5
106.042397	439606.90625
106.746498	33275.699219
107.050102	30964140.0
107.355103	29582.550781
108.022102	17852.140625
109.029503	22068.869141
111.044998	15900.55957
121.029297	119541.203125
126.988098	9848.320312
136.016006	15113.75
151.039703	20864.369141
173.503998	10179.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125172
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Hydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(=O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125172
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125172
SCANS=5561
57.825699	8070.100098
64.031601	26354.960938
64.895203	17606.119141
65.003197	12567.990234
65.039299	6812847.0
65.043297	217954.703125
65.184196	17609.740234
67.0186	396160.1875
72.907303	8914.929688
77.039497	21127.029297
79.055	1484182.0
81.033997	25419.230469
83.049896	19062.130859
92.026398	194386.203125
93.034203	170106.296875
95.049797	196572.40625
106.0345	13800.490234
106.042198	440686.59375
106.745697	84038.148438
107.049896	31924170.0
107.3554	86921.320312
108.021797	22786.929688
109.0289	26751.859375
111.044701	16592.259766
121.029198	131622.40625
151.039902	18552.279297
201.292297	15536.889648
202.871902	22537.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125173
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Hydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(=O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125173
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125173
SCANS=5562
51.071602	7904.140137
55.562801	8123.259766
59.0135	7874.810059
64.031601	28053.570312
64.8955	8810.610352
65.003403	13506.519531
65.039299	6316434.0
65.043297	223125.0
65.183998	8360.820312
67.0186	327296.3125
68.269096	9128.419922
77.039497	23576.279297
79.0187	12477.919922
79.054901	1405037.0
81.034302	20720.630859
83.050102	24724.720703
92.020798	13566.049805
92.026398	172888.796875
93.034203	166331.40625
95.049797	139320.296875
106.0345	19955.179688
106.042198	424900.5
106.746201	50097.371094
107.049896	29479360.0
107.354698	41172.738281
108.021599	12609.589844
109.029198	23008.349609
111.044899	17481.070312
121.029297	120316.703125
136.016205	9315.089844
138.880493	11306.950195
151.0401	22257.880859
184.375	9162.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125174
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Hydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(=O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125174
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125174
SCANS=5563
54.4814	8333.879883
64.031502	17504.359375
65.002899	9484.910156
65.039299	5950947.0
65.043297	191617.203125
67.0186	338054.3125
69.922096	10706.580078
77.039398	25274.740234
79.054901	1273449.0
81.034103	16202.730469
83.049896	20580.009766
92.020699	11413.240234
92.026398	146629.5
93.034103	170453.40625
95.044403	12056.969727
95.049797	159821.203125
106.042198	375153.59375
106.7435	19754.949219
107.049896	28123930.0
107.357597	19659.609375
108.0215	22340.869141
109.028999	25468.119141
111.044998	24794.640625
121.029198	127449.703125
131.491699	9400.120117
151.040207	23730.380859
164.879196	8810.69043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125175
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Hydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(=O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125175
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125175
SCANS=5564
55.0187	9141.169922
58.793098	9326.169922
59.013401	9014.780273
64.0317	15648.209961
64.894997	13717.509766
65.002998	9204.660156
65.039299	5471210.0
65.043297	194140.90625
65.184303	13779.179688
67.0186	297080.59375
77.039497	23091.900391
79.018799	9974.820312
79.054901	1203677.0
81.034401	14722.320312
83.050003	15183.94043
92.026398	158182.203125
93.034203	160929.296875
95.044403	10131.419922
95.049698	133359.40625
106.042198	352772.3125
106.745697	64907.671875
107.049797	25413580.0
107.3554	65300.878906
108.021599	16500.619141
109.029198	16364.959961
111.044998	18698.050781
121.029198	104512.601562
136.016205	10385.330078
151.039993	17720.449219
169.397598	9332.629883
201.290604	16718.259766
202.872803	19399.369141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125176
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Hydroxyphenylacetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(=O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125176
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125176
SCANS=5565
77.039497	10398.330078
79.0186	11770.110352
81.034302	19140.359375
83.050102	15902.929688
93.0289	9153.919922
93.034203	110345.0
106.7453	32288.869141
107.049896	17179410.0
107.355698	27149.400391
109.029503	12808.969727
111.044899	17270.689453
121.029198	92195.78125
136.016296	15242.459961
144.746399	9566.099609
173.485992	19175.820312
201.071106	10600.129883
201.289902	22400.710938
202.872696	22544.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125177
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Hydroxyphenylacetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(=O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125177
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125177
SCANS=5566
77.039597	8756.509766
81.034203	17318.910156
82.690399	8275.419922
83.050102	9384.44043
93.029198	9237.370117
93.034203	129715.398438
95.0495	11314.950195
106.746101	17075.179688
107.049896	13517500.0
107.355103	19298.789062
109.029503	15329.099609
111.0448	14190.25
121.029198	81552.84375
136.015793	22750.560547
201.071793	10670.669922
201.292099	17116.550781
202.869995	17277.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125178
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Hydroxyphenylacetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(=O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125178
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125178
SCANS=5567
69.5839	8051.859863
93.034203	46036.488281
107.049896	7229673.0
107.357399	12575.919922
109.028	9494.269531
121.029099	28561.230469
136.016205	29278.619141
201.285995	16246.040039
202.875198	19242.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125179
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Hydroxyphenylacetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(=O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125179
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125179
SCANS=5568
63.561401	7519.609863
68.547401	7238.419922
93.0345	21575.789062
107.050201	2774943.0
112.023804	7955.5
121.029404	12855.389648
136.016495	38419.308594
173.503296	12120.830078
201.070801	13110.730469
201.287201	29113.589844
202.875198	27014.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125180
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Hydroxyphenylacetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(=O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125180
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125180
SCANS=5569
65.497101	7307.939941
107.050201	1223430.0
136.016693	47431.839844
201.071396	11244.030273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125181
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isovaleroylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125181
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125181
SCANS=5570
56.014198	101823.101562
62.750401	50105.191406
66.034897	107699.398438
72.045197	537539.625
72.050201	107542.398438
74.019302	1241851.0
74.024498	36198860.0
74.0298	5824570.0
74.032303	1391705.0
91.170303	48443.191406
96.081802	88207.921875
98.060898	1456436.0
98.068703	149533.90625
104.578598	59809.46875
112.077698	66760.890625
114.092201	4210014.0
114.102203	398250.6875
126.314003	61411.210938
131.985397	64166.671875
158.082108	9110290.0
158.098404	559801.0
158.104904	267908.09375
173.518097	194734.90625
201.917099	54874.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125182
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isovaleroylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125182
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125182
SCANS=5571
56.424599	186536.40625
58.437698	181881.09375
66.035103	189643.90625
72.045197	743746.1875
74.019302	1796038.0
74.024498	53572672.0
74.0298	8309106.0
74.032303	2006358.0
86.340401	196754.59375
98.060898	2238357.0
107.093399	193236.296875
114.092201	6024418.0
114.102097	523517.40625
132.726898	201180.59375
158.082108	13502830.0
158.098495	729294.1875
173.497101	652386.125
175.244293	202261.09375
194.356995	204566.90625
202.101898	270.559998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125183
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isovaleroylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125183
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125183
SCANS=5572
51.616299	198801.5
70.819397	254445.90625
72.045197	685857.625
72.0495	333587.8125
74.019302	1498609.0
74.024498	46040500.0
74.0298	7003632.0
74.032303	1684252.0
98.060799	1837238.0
114.0923	4609925.0
120.7342	230381.0
158.082108	11220840.0
158.098404	628428.8125
199.748398	257587.796875
202.101898	238.229996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125184
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isovaleroylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125184
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125184
SCANS=5573
72.045601	433656.3125
74.019203	1275072.0
74.024498	37393520.0
74.0298	5676679.0
74.032303	1257910.0
77.363701	197021.0
91.082001	203949.90625
98.060898	1487619.0
114.092201	3736269.0
147.255203	182329.09375
150.127808	208971.0
157.811798	238465.203125
158.082108	9464851.0
158.098206	499887.59375
173.056793	199349.5
173.495697	521032.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125185
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isovaleroylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125185
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125185
SCANS=5574
64.055298	135660.59375
66.254097	144351.0
72.0457	313346.1875
74.019203	655745.8125
74.024498	18713000.0
74.0298	3210255.0
74.032402	695837.625
98.060898	681196.375
111.192101	152767.5
114.092201	2144587.0
158.082199	4706795.0
173.497406	327733.40625
191.764496	163164.296875
202.101196	273.140015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125186
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isovaleroylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125186
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125186
SCANS=5575
54.674999	3945.27002
56.049099	3883.570068
59.947899	3796.98999
63.090698	4119.27002
71.888603	4389.819824
74.024399	155510.703125
74.0298	28864.080078
79.609497	4277.25
89.588799	3934.840088
114.0923	11595.969727
120.156799	4890.589844
202.101395	442.980011
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125187
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isovaleroylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125187
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125187
SCANS=5576
74.019302	306304.3125
74.024498	8438549.0
74.0298	1342520.0
74.032303	302688.59375
87.7117	4651.830078
114.0923	166632.5
114.102097	15755.209961
140.072495	8299.080078
158.082108	2194067.0
158.098495	124820.296875
158.104797	72918.320312
173.498199	9704.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125188
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isovaleroylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125188
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125188
SCANS=5577
61.938801	132082.90625
68.740501	145928.703125
74.019302	990352.375
74.024498	26618100.0
74.0298	4152856.0
74.032303	989481.3125
97.815201	133183.90625
114.092003	439694.0
123.810997	123758.0
125.606903	123176.601562
173.497101	384061.3125
202.100998	359.769989
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125189
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isovaleroylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125189
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125189
SCANS=5578
54.082802	464389.8125
56.014099	947781.1875
66.034599	674644.125
72.045403	4099663.0
74.024696	247697696.0
74.200203	393560.90625
83.050102	439503.59375
96.081703	632740.875
98.060898	10066520.0
114.0924	24772900.0
158.082397	33503420.0
173.485992	588761.625
191.350494	362679.3125
201.070297	483209.90625
201.289093	792856.625
202.871704	979317.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125190
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isovaleroylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125190
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125190
SCANS=5579
56.014099	1003139.0
66.035004	644153.125
68.380203	414730.90625
69.0345	505187.0
72.045303	4507368.0
73.849098	519647.5
74.024498	247961600.0
74.031998	6083648.0
74.2006	579806.6875
77.988701	452224.6875
78.873398	439481.6875
79.486702	448107.09375
83.050301	557933.5
85.066498	521361.59375
96.082001	644733.1875
98.054703	744906.6875
98.060799	10512930.0
111.838402	415676.6875
114.0923	26078130.0
129.686295	402545.1875
158.082306	35447032.0
182.246094	420054.09375
201.287506	1824286.0
202.874207	2074504.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125191
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isovaleroylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125191
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125191
SCANS=5580
52.492599	629788.875
52.651199	461661.3125
53.402699	511771.1875
54.358898	456298.1875
56.014198	877968.125
66.034599	608403.375
72.045197	3791905.0
74.024498	240925296.0
74.031898	5986129.0
89.447998	463880.8125
96.081596	564734.375
98.053703	550643.875
98.060799	9466849.0
111.846603	597025.125
114.0923	25620660.0
141.239807	517726.09375
158.082199	35181920.0
166.875198	571004.3125
201.290695	1183048.0
202.871796	1097563.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125192
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isovaleroylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125192
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125192
SCANS=5581
56.013901	972434.8125
63.549099	560950.625
65.169502	490318.1875
66.0532	448727.0
71.559097	547785.375
72.045197	4150208.0
73.848503	584810.125
74.024498	214207904.0
74.9925	541771.125
98.054604	611377.375
98.060799	9072528.0
98.899803	505591.3125
111.276001	643160.625
114.0839	733617.625
114.0923	19903860.0
158.082199	31056180.0
164.123596	480999.8125
173.365402	595755.3125
201.286301	1824843.0
202.874496	1362397.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125193
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isovaleroylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125193
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125193
SCANS=5582
56.013901	768814.5
59.4034	414991.90625
72.044998	1783498.0
73.180298	475048.1875
74.024399	126739104.0
82.684998	438623.59375
84.382202	379874.90625
96.081299	503931.90625
98.060699	5514809.0
114.092201	12734790.0
158.082306	18201840.0
158.097504	878936.625
202.871704	421159.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125194
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isovaleroylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125194
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125194
SCANS=5583
56.299999	212675.09375
65.4814	183861.0
73.849297	277874.6875
74.024597	187593504.0
74.199997	305610.59375
77.170601	203391.5
86.846199	206861.09375
87.250298	221834.796875
97.173897	219047.0
112.954498	223882.203125
114.0924	3767120.0
201.071503	304268.59375
201.2892	568196.125
202.873093	634191.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125195
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isovaleroylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125195
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125195
SCANS=5584
60.687801	364932.0
73.848999	348878.3125
74.024399	250364400.0
74.029198	8073234.0
74.199997	351222.8125
82.407303	314012.40625
90.866203	271466.59375
96.072998	280430.3125
114.092102	4518619.0
116.937599	329260.3125
148.444199	279698.8125
154.212708	322059.40625
160.204407	282294.8125
201.070999	383750.6875
201.287796	990380.875
202.873901	910760.625
203.529495	377977.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125196
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isovaleroylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125196
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125196
SCANS=5585
52.299599	641801.375
74.024399	277079712.0
92.7267	432316.5
98.430801	457299.90625
114.092201	4915040.0
117.186401	424737.90625
135.639099	465084.59375
173.503494	907119.875
201.071106	770201.875
201.288498	996879.875
202.872894	1263218.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125197
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isovaleroylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125197
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125197
SCANS=5586
74.024399	206643808.0
74.031799	5145459.0
101.416702	418812.8125
109.411301	481178.90625
114.092201	3744499.0
124.886497	444605.8125
132.329697	437188.09375
140.829697	446539.90625
155.778595	425336.90625
173.504105	734348.0
173.542297	520920.3125
201.071701	922813.3125
201.288696	807863.0
202.873199	855540.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125198
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Isovaleroylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)NCC(=O)O
INCHI=InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=ZRQXMKMBBMNNQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125198
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125198
SCANS=5587
55.981499	321817.59375
62.0201	287809.8125
69.284401	352655.5
71.567398	300212.59375
74.024399	80914952.0
114.092201	1309651.0
150.955093	334106.6875
188.827896	424127.5
201.288498	1750568.0
202.873306	1519816.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125199
PEPMASS=162.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-cysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125199
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125199
SCANS=5588
57.034302	285371.6875
57.037899	70197.429688
59.014	26328.320312
74.024803	17709.929688
74.990898	46125.28125
74.995399	26315.650391
84.045197	2049436.0
84.051598	293115.3125
84.054604	71106.976562
98.555496	18415.789062
120.012299	45842.53125
140.735199	17321.089844
142.130402	18948.710938
148.219498	16155.160156
162.022797	359482.1875
202.101105	365.399994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125200
PEPMASS=162.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-cysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125200
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125200
SCANS=5589
57.034302	339817.5
57.037701	60643.378906
58.466599	30220.949219
59.013802	37584.941406
60.5984	32377.080078
71.660103	28014.240234
74.991203	54848.339844
77.096298	37707.589844
79.470001	32255.119141
84.045197	2429550.0
84.051498	332461.1875
120.013298	43389.429688
156.330704	28794.410156
162.022903	474059.1875
173.520096	67323.46875
190.317703	30619.060547
202.101303	275.089996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125201
PEPMASS=162.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-cysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125201
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125201
SCANS=5590
50.552502	38750.660156
57.034302	315880.8125
69.289101	41101.730469
72.558998	41550.851562
74.990997	62059.71875
77.544403	41003.859375
84.045197	1951468.0
84.051598	272795.09375
157.371902	38677.769531
162.023102	376216.40625
173.495193	57156.789062
202.101303	273.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125202
PEPMASS=162.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-cysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125202
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125202
SCANS=5591
53.971699	37349.160156
57.034401	166919.59375
71.0158	34323.851562
84.045197	1457015.0
84.051598	177862.203125
162.022995	257469.5
173.497498	82013.046875
176.913193	32434.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125203
PEPMASS=162.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-cysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125203
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125203
SCANS=5592
53.378601	17938.990234
55.749401	17942.449219
57.034302	94386.851562
57.950699	20893.980469
84.045197	627996.0
84.051399	82749.789062
96.5047	19379.839844
108.541397	19117.589844
119.313202	20274.490234
134.342697	19444.900391
138.369507	19983.949219
141.695099	21511.720703
162.022797	106480.203125
168.834503	20220.699219
173.495193	29847.619141
194.589294	21200.380859
202.100998	294.76001
207.053604	22637.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125204
PEPMASS=162.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-cysteine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125204
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125204
SCANS=5593
50.540298	3633.290039
57.034302	47943.859375
57.037899	10885.200195
57.3815	3715.649902
58.966	4290.339844
59.013599	45263.648438
74.991203	4881.52002
77.256401	3794.469971
84.038902	70076.796875
84.045197	2076062.0
84.051498	269212.09375
84.054497	81592.0
91.027702	3447.169922
98.332298	3782.959961
106.494102	3765.850098
120.012299	199610.203125
120.023003	15560.410156
121.5746	3825.850098
128.035202	6374.660156
202.101501	236.070007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125205
PEPMASS=162.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-cysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125205
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125205
SCANS=5594
53.7332	64038.820312
57.034302	881983.125
74.9907	103888.796875
84.045097	6368967.0
115.9207	73826.296875
116.6315	52908.761719
120.013199	86934.523438
134.553696	58944.160156
135.693207	59132.320312
143.719193	71108.039062
162.023193	545994.375
173.485199	145242.296875
201.071594	157317.296875
201.288193	216125.59375
202.873703	217840.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125206
PEPMASS=162.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-cysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125206
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125206
SCANS=5595
57.034199	978640.875
58.523102	70632.710938
59.013401	75485.398438
71.687302	80515.75
74.990799	175393.203125
76.836502	76361.796875
78.702904	77745.21875
84.045097	7398073.0
108.707199	83986.15625
120.012001	98407.671875
157.639099	102174.601562
162.023102	763545.375
189.029999	87405.640625
201.070999	178062.90625
201.286697	373021.09375
202.875305	352885.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125207
PEPMASS=162.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-cysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125207
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125207
SCANS=5596
57.034199	900750.3125
57.2439	92261.929688
74.225098	106182.0
74.990799	136945.703125
84.045097	7506301.0
84.767197	99189.726562
117.596603	96088.84375
140.884201	76828.78125
152.999405	82577.59375
162.023102	646941.6875
173.505203	150295.703125
201.071701	186306.203125
201.288605	267075.6875
202.873505	306723.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125208
PEPMASS=162.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-cysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125208
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125208
SCANS=5597
57.034302	924694.3125
64.485199	78094.726562
73.9543	76709.601562
74.990799	148716.09375
84.045097	6952418.0
85.675598	83926.90625
104.199097	82334.148438
107.159203	80050.867188
162.023102	750622.6875
174.595505	92749.40625
201.069702	95729.351562
201.290405	163957.59375
202.871597	133364.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125209
PEPMASS=162.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-cysteine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125209
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125209
SCANS=5598
52.928902	18767.470703
57.034199	52697.070312
59.0135	216173.796875
62.040798	18481.699219
71.117897	17839.189453
72.3908	16536.210938
83.833801	28065.990234
83.862396	17955.429688
84.045097	9581003.0
84.258003	19483.039062
90.372398	20830.890625
92.879799	17794.679688
93.846298	18673.039062
118.0327	31412.650391
120.012199	753807.375
134.405899	19597.800781
201.2901	60488.121094
202.872299	73925.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125210
PEPMASS=162.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-cysteine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125210
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125210
SCANS=5599
59.0135	321227.1875
80.570396	56568.210938
81.685898	61571.128906
84.045097	14588390.0
118.0327	85044.148438
120.0121	908293.0
122.8414	71639.59375
132.545395	79865.59375
139.386505	67195.023438
166.553101	84608.203125
201.070694	120962.5
201.287399	189659.796875
202.875107	214424.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125211
PEPMASS=162.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-cysteine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125211
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125211
SCANS=5600
59.013599	126259.5
61.449402	78529.390625
77.243202	81963.570312
84.045097	9535503.0
99.291702	99717.992188
108.690102	85618.523438
120.012199	887277.3125
201.072098	219786.59375
201.287094	277435.90625
202.872406	176408.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125212
PEPMASS=162.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-cysteine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125212
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125212
SCANS=5601
57.034401	20464.570312
59.0135	112638.898438
83.833099	13286.519531
84.045097	6082792.0
84.257896	16733.220703
92.303902	7524.580078
101.8255	8711.599609
106.8489	9387.200195
115.920898	7297.709961
118.032501	20222.349609
118.519302	8590.5
120.012199	498346.5
128.035202	15646.839844
188.501099	8449.139648
201.070496	20376.009766
201.288406	38634.269531
202.873093	41115.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125213
PEPMASS=162.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-L-cysteine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CS)C(=O)O
INCHI=InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
INCHIAUX=PWKSKIMOESPYIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125213
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125213
SCANS=5602
57.034302	17533.75
59.0135	96075.789062
61.744701	8091.129883
74.651497	8139.709961
83.833397	10830.969727
84.045097	4914691.0
115.920601	9099.379883
118.033096	14531.450195
120.012299	369418.5
128.035599	9807.669922
141.907898	8829.240234
201.071503	25181.759766
201.290405	31953.130859
202.870804	26447.970703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125214
PEPMASS=182.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NS1800000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125214
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125214
SCANS=5603
71.1856	5560.830078
74.610397	5549.149902
79.0187	18181.830078
80.050598	7208.52002
88.891899	5495.839844
92.050301	73449.96875
92.057404	7922.399902
94.029701	19904.689453
106.030098	11394.669922
108.045303	864431.375
108.054604	85331.648438
108.058601	24774.439453
110.061401	12438.650391
110.068802	5471.899902
110.680397	5154.689941
120.045197	82274.59375
122.024498	22942.230469
123.032501	26324.179688
136.040298	15307.360352
138.055893	1172396.0
138.069107	83521.75
138.074905	37153.0
182.045898	428043.5
182.065598	23216.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125215
PEPMASS=182.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NS1800000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125215
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125215
SCANS=5604
65.003403	3613.73999
69.034698	5038.100098
79.0186	15955.540039
83.2873	3562.25
92.050301	68890.1875
92.057404	7137.890137
94.029602	11681.259766
105.589104	3360.429932
106.029701	10309.480469
107.037498	10691.459961
107.353203	3425.800049
108.045303	723184.125
108.054497	72278.09375
108.058601	23621.830078
110.060997	10313.889648
113.989304	5567.879883
120.045197	70074.65625
122.024597	20180.710938
123.032402	20087.880859
124.356102	3649.25
136.040497	11138.719727
138.055801	1009243.0
138.069	74171.4375
138.074799	33884.75
141.357101	3921.870117
182.0457	365863.8125
182.065598	18167.390625
182.073395	12239.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125216
PEPMASS=182.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NS1800000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125216
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125216
SCANS=5605
58.835999	3460.02002
59.105202	3450.52002
69.0345	5583.919922
79.0187	17839.650391
92.0504	53394.390625
94.029701	12128.679688
94.112503	4225.069824
106.0298	10368.230469
107.037498	12233.570312
108.045303	720534.625
108.054497	66152.703125
108.058601	22202.759766
110.061798	8581.519531
120.045197	70551.703125
122.024498	14754.219727
123.032402	14987.669922
136.040497	12242.040039
138.055893	977821.8125
138.069	67571.257812
138.074799	32010.640625
182.045807	330046.90625
182.065796	15833.379883
193.705795	3686.600098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125217
PEPMASS=182.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NS1800000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125217
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125217
SCANS=5606
52.276001	3210.340088
58.370701	3470.659912
69.034401	6090.220215
79.0186	16344.230469
92.050301	76554.117188
92.057602	9273.049805
94.029503	10757.230469
94.0355	6112.109863
106.0298	9154.05957
107.038002	6991.620117
108.045303	691922.1875
108.054497	67005.851562
108.058601	21834.769531
110.060898	9970.910156
120.045197	64590.800781
122.024498	18161.169922
123.032303	20248.779297
136.040207	14822.929688
138.055801	993903.375
138.069	70469.421875
138.074799	31283.609375
138.676193	3445.5
149.358902	3564.070068
182.0457	341203.1875
182.065506	15044.179688
182.073807	13510.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125218
PEPMASS=182.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NS1800000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125218
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125218
SCANS=5607
61.871799	3336.689941
66.001801	4092.790039
79.018799	10110.160156
79.023598	4455.540039
92.050301	33635.390625
94.029999	7803.529785
106.030403	7326.990234
108.045303	404926.90625
108.054604	37454.96875
108.0588	11584.55957
110.0616	3695.659912
120.045303	40545.738281
121.209801	3446.550049
122.024498	11183.879883
123.032501	13920.400391
136.041199	6637.319824
136.878494	3879.209961
138.055893	631565.1875
138.069	43091.539062
138.074799	20339.109375
150.981094	3768.459961
169.235504	3280.97998
173.494797	7368.109863
182.045807	213044.203125
182.065399	8839.410156
187.101807	3366.330078
202.101303	231.960007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125219
PEPMASS=182.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NS1800000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125219
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125219
SCANS=5608
63.4133	165148.09375
65.002998	296781.5
69.034401	783003.1875
77.093399	192237.296875
79.018799	1988960.0
79.0233	191261.09375
79.0793	156531.90625
80.0504	379601.1875
82.029602	219502.203125
83.050102	206713.59375
85.7808	164068.796875
92.0504	6796363.0
93.021698	191813.703125
94.029602	1166165.0
95.037201	361099.59375
103.499397	188813.59375
105.022301	212092.703125
106.0298	1150818.0
107.037697	839126.0
108.045403	72906608.0
110.061096	589996.625
111.641197	186512.0
120.045403	6490276.0
122.024696	1698345.0
123.0326	1917429.0
136.040405	905534.6875
137.609802	317104.1875
138.056	91088000.0
138.504593	232251.90625
148.348099	209401.296875
162.455704	206186.703125
182.0457	25328050.0
190.486099	167576.296875
201.288696	610625.375
202.873596	520576.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125220
PEPMASS=182.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NS1800000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125220
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125220
SCANS=5609
65.003197	219152.0
66.034698	197557.40625
69.034401	467572.8125
79.018799	1655578.0
80.0504	373797.40625
83.049896	158308.296875
92.050301	5358583.0
93.034302	193561.59375
94.029602	1249458.0
95.037498	377698.1875
105.021698	363885.6875
106.029701	975819.1875
107.037697	834638.125
108.045403	62444640.0
110.060898	712895.8125
111.044998	221503.0
120.045303	6614113.0
120.267998	118601.0
122.017998	118999.796875
122.024696	1442598.0
123.023903	134168.296875
123.032501	1687356.0
136.040298	984939.875
138.055893	87031032.0
140.000198	145773.40625
154.156998	162733.5
182.0457	23882080.0
201.290497	346239.3125
202.871201	407888.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125221
PEPMASS=182.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NS1800000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125221
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125221
SCANS=5610
55.843899	159862.40625
58.075001	134034.296875
65.003403	199075.203125
66.034798	202395.5
66.579002	170886.40625
69.0345	501095.09375
76.771599	149100.0
79.0187	1416153.0
80.050201	429537.5
83.050102	163549.703125
92.0504	5320400.0
94.029503	975443.625
106.0298	1004277.0
107.037598	938404.875
108.045303	62391832.0
110.060997	580457.875
111.045403	194654.203125
120.045303	5642835.0
122.017601	144603.703125
122.024597	1437924.0
123.032402	1887229.0
136.040298	993147.875
137.609406	191203.796875
138.055893	77925744.0
181.598602	166127.59375
182.0457	21796960.0
201.288895	462259.40625
202.873505	443557.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125222
PEPMASS=182.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NS1800000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125222
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125222
SCANS=5611
56.910198	137678.0
65.003197	209947.703125
66.0345	227255.90625
69.034401	389344.90625
79.0187	1245821.0
79.8312	135225.296875
80.050003	252261.0
91.002403	137616.203125
92.050301	4628601.0
94.029503	932918.8125
95.037201	221073.703125
105.021896	210549.703125
106.029701	1049960.0
107.037498	1078861.0
108.045403	52944780.0
110.060997	529805.1875
120.045303	4654689.0
122.024696	1166283.0
123.032501	1430922.0
136.040497	672876.625
138.055893	67769424.0
147.742905	144787.59375
173.501099	235354.203125
182.045593	19330470.0
201.071594	229369.90625
201.285706	155429.703125
202.875	219672.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125223
PEPMASS=182.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NS1800000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125223
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125223
SCANS=5612
50.198601	126744.796875
54.868698	123276.398438
61.636398	128091.601562
65.003197	331202.40625
66.035202	176467.59375
67.019203	198722.59375
69.034798	391726.90625
69.8367	130035.898438
72.368103	136971.296875
75.636101	126367.0
79.019096	1311633.0
80.050598	340384.0
83.050697	156254.203125
92.050697	4826271.0
93.034302	128491.703125
94.0299	1066274.0
105.021698	187817.0
106.030098	951431.375
107.038002	739560.0
108.0457	57328860.0
110.061501	645896.625
111.045898	137205.296875
120.0457	5080088.0
122.024902	1418710.0
123.032799	1716294.0
136.040497	808217.5
137.609497	168936.0
138.056198	72744064.0
182.045807	19977010.0
201.071594	185200.09375
201.287292	419891.09375
202.873398	307380.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125224
PEPMASS=182.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NS1800000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125224
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125224
SCANS=5613
70.4104	44088.320312
80.457199	42888.480469
98.686798	42720.171875
108.045303	208269.296875
118.703003	38701.160156
120.749298	49971.390625
137.609497	83680.679688
138.055801	47211920.0
138.504593	72030.179688
139.059296	54604.628906
164.035004	113710.0
201.071198	74474.28125
201.288895	103927.898438
202.873306	119191.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125225
PEPMASS=182.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NS1800000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125225
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125225
SCANS=5614
50.019001	41891.011719
78.479698	54851.851562
80.372398	50565.5
80.377998	45527.929688
96.938004	44850.871094
98.404099	39304.808594
108.045197	202025.90625
115.367996	43810.609375
137.608795	61642.320312
138.055801	47825800.0
138.504395	83930.523438
164.0354	73585.96875
201.070908	58594.730469
201.2883	122616.601562
202.874207	111548.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125226
PEPMASS=182.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NS1800000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125226
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125226
SCANS=5615
104.894699	47368.089844
108.045303	172394.59375
112.984596	44419.789062
113.999702	40426.039062
137.609894	113142.398438
138.055801	43154152.0
138.503693	91635.9375
139.058701	43439.121094
164.034607	77854.796875
201.289093	186276.59375
202.872406	201391.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125227
PEPMASS=182.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NS1800000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125227
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125227
SCANS=5616
58.638199	38747.039062
70.829597	41299.730469
101.874496	41801.710938
108.045197	160799.5
130.833893	42898.390625
137.608902	62442.449219
138.055801	44828300.0
138.505096	93685.773438
139.059692	49283.25
159.7547	43733.320312
164.035294	73834.367188
182.257004	41827.488281
201.071396	78243.859375
201.286194	141857.5
202.875305	131248.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125228
PEPMASS=182.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=NS1800000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1c(c(c(cn1)CO)C(=O)O)O
INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125228
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125228
SCANS=5617
59.846699	38780.058594
66.355301	37100.578125
72.026604	34698.558594
108.045197	164172.703125
118.8657	40324.46875
127.000198	35766.789062
137.610199	71613.367188
138.055801	41069480.0
138.503601	56554.210938
139.058502	38949.460938
150.942795	39582.488281
164.034698	59054.789062
185.384796	39087.210938
201.069504	55903.539062
201.290405	118360.398438
202.871307	109205.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125229
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-HYDROXY-BZ-GLY-OH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125229
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125229
SCANS=5618
56.013901	140889.0
56.017399	28636.419922
65.039299	38223.839844
72.009003	8580.5
74.019302	110052.796875
74.024498	3273570.0
74.0298	491447.8125
74.032303	127030.703125
80.431198	10128.620117
91.305	8013.259766
92.026497	30002.669922
93.026901	198078.796875
93.034302	6250498.0
93.041702	700947.8125
93.044998	222819.203125
95.050102	26251.720703
100.0037	5336425.0
100.012001	526798.6875
100.015602	187979.59375
118.029602	154820.40625
121.029404	25722.720703
123.044998	53281.410156
132.045197	105780.398438
136.039993	9846.570312
148.040298	52429.511719
150.055893	891656.1875
150.070801	56482.351562
194.045807	554979.8125
194.066895	23898.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125230
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-HYDROXY-BZ-GLY-OH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125230
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125230
SCANS=5619
53.966099	61975.921875
56.014099	196852.703125
56.016899	107028.101562
63.278301	58754.089844
65.039497	82285.710938
74.019302	243519.40625
74.024498	6495257.0
74.0298	1030197.0
74.032402	214491.703125
79.7314	56933.148438
92.027298	86305.578125
93.026901	422257.6875
93.034401	13135130.0
93.041801	1524208.0
93.045097	454186.0
100.003799	11763940.0
100.012001	1205706.0
100.015701	398317.0
108.835098	68751.65625
118.029602	227174.203125
118.980797	66467.507812
123.045799	99176.882812
132.045593	223130.40625
132.056107	63490.738281
138.366196	64938.289062
148.041306	107771.5
150.055893	2062374.0
150.070297	100384.0
173.519608	151389.203125
179.374496	68024.84375
194.045807	1265534.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125231
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-HYDROXY-BZ-GLY-OH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125231
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125231
SCANS=5620
56.014099	231062.40625
74.024498	4950540.0
74.0298	781417.6875
93.034302	10240040.0
93.041801	1220858.0
93.044998	325781.6875
100.003799	9313755.0
100.012001	989422.625
100.0159	282922.1875
118.030403	173148.703125
123.045403	86026.976562
132.0466	218795.90625
148.040894	102675.398438
150.055893	1581073.0
172.973602	80817.773438
173.496597	290261.8125
194.045898	1176263.0
202.101593	340.640015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125232
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-HYDROXY-BZ-GLY-OH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125232
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125232
SCANS=5621
56.014198	149200.09375
74.024498	4200552.0
74.0298	687524.625
85.957199	81881.3125
92.026802	73170.632812
93.034401	8215598.0
93.041801	928601.8125
93.045097	302656.59375
94.007797	76322.046875
95.050499	68789.546875
100.003799	7845216.0
100.012001	787536.875
100.015602	271387.6875
118.029198	247497.5
132.045593	169709.5
132.235199	79403.703125
145.928604	84706.59375
150.055893	1182775.0
152.477402	72453.03125
194.045593	892540.0
202.100906	268.440002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125233
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-HYDROXY-BZ-GLY-OH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125233
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125233
SCANS=5622
50.2369	55611.628906
56.014198	112210.601562
74.024498	2390437.0
74.0299	382465.40625
87.206802	57066.679688
92.026802	56895.53125
93.034401	4892639.0
93.041702	553390.375
93.045097	191629.09375
96.848198	54817.5
100.003799	4327631.0
100.012001	477491.09375
103.931503	60899.691406
118.0299	122225.898438
123.045197	68644.210938
150.055893	710271.8125
194.045807	474213.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125234
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-HYDROXY-BZ-GLY-OH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125234
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125234
SCANS=5623
53.728802	49761.871094
56.014099	808288.8125
65.039597	168088.40625
72.009003	66176.15625
74.024696	14101040.0
92.026901	166495.40625
92.7873	109411.898438
93.0345	29278660.0
95.050201	109205.703125
98.242104	55455.269531
100.003899	24091100.0
116.928596	87486.328125
118.0298	650520.1875
121.029404	169209.59375
123.044998	350247.8125
132.045502	350873.0
148.040298	279799.8125
150.056107	4099914.0
154.214493	68207.4375
173.483307	86310.429688
176.895493	164710.703125
177.903	206255.59375
194.045898	1861422.0
194.906097	252335.40625
201.287704	126091.796875
202.875	153884.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125235
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-HYDROXY-BZ-GLY-OH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125235
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125235
SCANS=5624
56.014099	766075.5
56.258099	106958.296875
65.039597	149186.703125
72.008797	96319.273438
74.024696	18237370.0
93.0345	37263912.0
94.0224	110162.898438
95.050102	205833.703125
100.003899	29838820.0
118.0298	556060.125
121.029503	105139.601562
123.045403	306537.5
132.045502	615496.0
148.040207	328671.5
150.056	5250633.0
174.791397	129018.703125
176.896393	129536.601562
177.902695	175640.59375
194.045898	2412294.0
194.906799	176205.5
201.069	135962.09375
201.287292	152921.5
202.873306	197121.5
207.054199	111687.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125236
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-HYDROXY-BZ-GLY-OH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125236
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125236
SCANS=5625
56.013901	1008453.0
74.024498	18112750.0
92.026802	193320.59375
93.034302	39872940.0
100.003799	32577350.0
109.051102	146968.40625
113.825699	135694.703125
118.0298	754395.8125
121.182602	158489.0
123.044899	499347.3125
127.929802	148439.59375
132.045502	463150.5
148.040298	416731.6875
150.055893	5270051.0
176.895401	291201.90625
177.903595	202616.296875
194.045898	2307248.0
194.905899	256108.40625
201.287399	529386.5
202.874405	539608.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125237
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-HYDROXY-BZ-GLY-OH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125237
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125237
SCANS=5626
52.498901	134954.5
55.716499	149581.296875
56.013802	938901.8125
59.999599	139237.59375
65.039398	198578.90625
73.816101	147888.09375
74.024399	13927200.0
81.887299	155711.703125
90.996399	175866.90625
92.026398	167347.90625
93.034203	30594110.0
93.044899	741555.625
100.003601	25588990.0
115.617104	157143.703125
118.029602	542881.375
122.576103	150720.203125
123.045197	365845.3125
129.718201	135144.203125
132.045395	491897.3125
148.040207	276107.1875
150.055801	4665796.0
173.482895	363986.0
173.590393	175866.0
176.895493	221349.796875
177.903107	301649.59375
194.046097	2129366.0
194.906006	369850.3125
201.288696	243425.703125
202.873306	246208.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125238
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-HYDROXY-BZ-GLY-OH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125238
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125238
SCANS=5627
50.5345	109934.601562
55.786701	99869.632812
56.013901	353343.1875
74.024399	5938199.0
93.034203	12046760.0
100.003601	10583510.0
116.928703	133644.296875
117.843498	126900.398438
118.029503	177841.796875
119.112503	104148.398438
123.045998	127906.203125
150.055801	1766992.0
173.482101	223872.796875
176.895493	334350.0
177.902802	328001.8125
194.046005	749863.3125
194.906097	369544.40625
201.071701	193019.40625
201.289307	561351.125
202.872299	504565.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125239
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-HYDROXY-BZ-GLY-OH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125239
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125239
SCANS=5628
56.014	62850.851562
56.775902	28013.919922
66.376099	24146.980469
74.024696	36449.859375
90.7705	32166.830078
93.034203	2953193.0
99.728203	101019.203125
100.003502	58584860.0
100.280098	110640.0
102.887398	24334.779297
132.045395	32394.230469
150.055893	641160.625
176.0345	48355.550781
176.895203	34957.800781
194.906601	53810.210938
195.049103	141734.59375
201.071396	30042.160156
201.288193	53862.980469
202.873993	56375.058594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125240
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-HYDROXY-BZ-GLY-OH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125240
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125240
SCANS=5629
56.014	138288.5
69.977997	98036.273438
93.034401	2242860.0
100.003799	51948560.0
126.868797	107630.296875
127.3806	106826.5
128.283997	93928.726562
137.089005	99575.71875
150.055893	681600.6875
173.507599	193083.5
176.896194	136544.203125
201.070602	301636.1875
201.286301	287665.90625
202.876297	353228.6875
203.156998	113213.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125241
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-HYDROXY-BZ-GLY-OH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125241
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125241
SCANS=5630
52.9561	83019.210938
89.121101	84716.148438
93.029198	120042.101562
93.034203	1507119.0
100.003601	35682008.0
145.966599	86120.429688
150.055206	227800.703125
162.732407	98432.773438
173.482605	163144.09375
194.908707	101336.101562
201.071701	202552.203125
201.290405	404847.59375
202.871796	335929.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125242
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-HYDROXY-BZ-GLY-OH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125242
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125242
SCANS=5631
56.014198	66014.859375
80.204498	37061.628906
93.034302	2186371.0
96.497902	39222.550781
99.729301	71082.53125
100.003799	47866608.0
100.280296	107538.796875
150.055801	443352.5
173.482193	39756.730469
176.895004	99405.359375
194.906799	113623.898438
199.717606	42367.03125
201.070908	86689.609375
201.288696	159537.296875
202.873093	157882.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125243
PEPMASS=194.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-HYDROXY-BZ-GLY-OH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)NCC(=O)O)O
INCHI=InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
INCHIAUX=ZMHLUFWWWPBTIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125243
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125243
SCANS=5632
62.91	61308.078125
64.258003	66614.84375
87.247299	70364.71875
93.034203	1300346.0
100.003601	29057410.0
150.055603	234580.203125
176.894196	71232.421875
194.906204	148122.203125
201.071701	134393.796875
201.287796	367733.5
202.873901	354580.8125
203.9767	107124.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125244
PEPMASS=214.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Chloro-L-tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125244
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125244
SCANS=5633
52.843399	20636.619141
72.008797	1262727.0
72.013901	209553.296875
74.024498	90879.617188
89.039398	1331031.0
89.046303	171097.0
91.019096	18395.949219
91.055397	30607.240234
93.034599	27427.410156
106.042198	28837.509766
106.066399	39553.109375
106.074402	18279.480469
107.050003	80965.976562
113.555901	18019.269531
117.034401	3110200.0
117.0448	273726.59375
117.049202	101747.5
117.656898	18966.890625
121.0299	39249.0
123.045799	20330.880859
126.995399	614088.375
127.006699	50951.390625
132.045593	57137.679688
133.053497	24624.289062
134.060898	613587.125
140.003204	536907.3125
141.0112	79841.523438
141.022293	20132.839844
144.363297	19240.539062
148.6633	19464.630859
153.011002	1301472.0
153.026398	91101.09375
160.041397	35475.261719
170.038193	27811.429688
173.498596	52145.910156
178.050598	20481.449219
197.0009	3051295.0
197.022903	153732.40625
197.032394	92802.867188
214.027695	4839656.0
214.052795	201455.0
214.063095	154488.703125
218.920395	18515.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125245
PEPMASS=214.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Chloro-L-tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125245
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125245
SCANS=5634
50.478199	43734.621094
69.159897	39013.640625
71.551498	32156.070312
72.008797	1247299.0
72.013901	179693.59375
72.970497	42165.898438
73.560898	33691.199219
74.025002	79805.96875
84.516899	36149.25
89.039398	1485315.0
89.046402	198710.0
107.050598	69107.828125
110.5289	36375.761719
117.0345	3316864.0
117.0448	267703.3125
117.049202	119055.601562
126.995499	648861.125
127.007004	49655.910156
132.045898	62816.238281
134.061005	630198.3125
140.003204	622000.5
141.011703	60645.449219
153.011093	1341963.0
153.026093	86465.09375
160.041	66775.296875
173.498001	82534.03125
176.172897	33424.128906
197.001007	3025903.0
197.022797	137769.40625
214.027695	5145638.0
214.052994	217627.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125246
PEPMASS=214.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Chloro-L-tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125246
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125246
SCANS=5635
72.008797	719871.3125
72.013901	119138.398438
73.983101	34996.109375
74.025002	69146.703125
89.039398	952019.875
89.046303	126219.898438
93.034203	37477.410156
107.050301	43806.640625
117.034401	1966512.0
117.0448	153773.796875
126.995499	328966.0
132.045303	46963.199219
134.060898	427753.09375
140.003296	337966.3125
141.011597	34641.78125
153.011093	820585.125
160.039795	49527.609375
164.707901	28866.279297
188.933594	34000.300781
197.0009	1877291.0
197.022705	100269.898438
202.101501	245.360001
214.027695	3119715.0
214.052704	119348.601562
217.582794	41554.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125247
PEPMASS=214.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Chloro-L-tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125247
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125247
SCANS=5636
72.008797	391392.3125
74.024803	29029.990234
89.039398	489165.6875
117.034401	1021609.0
117.044403	79440.203125
126.995399	214897.90625
131.680298	30013.480469
134.061005	201508.703125
140.003204	161827.0
153.011093	467079.0
192.803101	31977.660156
197.001007	1035140.0
214.027695	1656865.0
214.052094	65713.546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125248
PEPMASS=214.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Chloro-L-tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125248
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125248
SCANS=5637
52.263302	20731.099609
62.798901	16397.759766
72.008904	150429.90625
72.013702	19247.380859
81.0112	18674.619141
89.039398	201163.59375
94.923302	16391.619141
98.549202	17026.980469
107.049301	21171.949219
117.0345	407630.09375
117.044601	30090.130859
126.995201	75062.109375
134.061096	78107.859375
140.003296	68786.453125
153.010895	186017.40625
173.518997	35715.5
176.933105	17437.160156
197.0009	401387.0
200.186707	17970.080078
202.100906	301.369995
214.027695	553432.3125
214.052002	24712.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125249
PEPMASS=214.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Chloro-L-tyrosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125249
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125249
SCANS=5638
88.550697	16124.209961
126.995201	17571.640625
134.061005	87297.140625
153.011398	44944.71875
197.000793	473142.90625
202.101105	553.659973
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125250
PEPMASS=214.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Chloro-L-tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125250
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125250
SCANS=5639
60.602001	31660.359375
64.129799	38177.621094
72.008904	2792601.0
74.024597	215364.5
89.039398	3209525.0
91.019096	34856.75
91.055099	36769.199219
93.0345	75471.390625
95.0495	46225.441406
95.270699	31543.449219
95.666	32367.830078
106.042297	92302.578125
106.066299	44244.550781
107.050102	188541.59375
107.482803	32526.410156
111.320099	37603.101562
117.034401	6877924.0
126.995598	1037919.0
128.5681	34534.421875
132.045197	95401.210938
133.053299	82878.382812
134.061005	1036138.0
140.003296	970427.3125
141.010895	120784.796875
153.011307	2768777.0
160.040497	90594.90625
170.037903	86318.40625
173.502808	73447.867188
196.016296	80642.6875
197.001099	6243822.0
201.2901	56136.511719
202.872498	54862.378906
214.027695	6928751.0
215.031494	39472.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125251
PEPMASS=214.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Chloro-L-tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125251
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125251
SCANS=5640
51.380798	66973.3125
51.787601	65582.84375
64.860703	54144.390625
65.979599	62373.460938
66.892799	56954.078125
72.008904	3337116.0
73.361397	54995.949219
74.024498	264724.3125
89.039497	4094346.0
93.034401	65645.0
106.042297	95540.601562
107.050499	225313.5
117.034401	8000857.0
118.037498	84043.179688
126.995598	1258477.0
132.045395	109939.0
133.054092	100061.5
134.051102	88522.6875
134.061005	1261846.0
140.003296	1267976.0
141.011307	130974.101562
145.905197	59156.351562
153.011307	3446445.0
160.039795	154579.59375
162.311996	64181.25
170.037903	89491.9375
173.481796	72879.617188
196.016907	95307.179688
197.001099	8263938.0
201.071594	100472.0
201.289307	135650.796875
202.874496	122727.203125
214.027603	9156603.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125252
PEPMASS=214.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Chloro-L-tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125252
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125252
SCANS=5641
51.466801	74494.546875
52.6278	72153.953125
59.056499	72993.46875
60.891899	75870.757812
72.009003	2947056.0
72.013901	152655.703125
74.024696	199018.59375
89.039597	3324734.0
95.050499	91265.132812
106.042397	126781.203125
107.050201	288227.1875
117.0345	6946123.0
123.045097	113657.5
126.995697	1017796.0
132.0457	88006.992188
133.052704	136320.0
134.061203	1208911.0
140.003403	948909.625
141.011505	168056.0
152.252197	88607.960938
153.011307	3281680.0
160.039902	108265.398438
197.001099	7124385.0
200.943405	75091.953125
201.071304	91971.007812
201.289703	283607.90625
202.872192	272124.3125
212.321198	88904.039062
214.027695	7471942.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125253
PEPMASS=214.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Chloro-L-tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125253
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125253
SCANS=5642
56.7617	56790.371094
64.541298	65116.738281
72.004501	64367.628906
72.008904	1932217.0
74.024597	200560.796875
89.039497	2322572.0
107.050102	71629.960938
117.0345	4729432.0
126.995598	737390.625
132.045593	83381.476562
134.061096	749958.125
140.003296	697313.6875
141.011093	129707.296875
153.011307	2030877.0
170.037598	79496.640625
195.070801	66601.546875
197.001099	4973983.0
201.288803	102076.101562
202.872696	117363.5
214.027695	5600899.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125254
PEPMASS=214.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Chloro-L-tyrosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125254
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125254
SCANS=5643
69.045998	45022.339844
72.008904	1571663.0
74.024597	165511.40625
89.039398	1884541.0
107.049797	66385.640625
117.034401	3820738.0
126.995598	528643.875
134.061005	646095.875
140.003204	561669.375
141.011307	73269.421875
148.004303	46224.980469
153.011307	1587172.0
158.647003	56059.128906
183.338898	47994.210938
197.001205	3721992.0
201.071793	66861.273438
201.291702	77439.1875
202.870193	84262.703125
214.027695	4139605.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125255
PEPMASS=214.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Chloro-L-tyrosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125255
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125255
SCANS=5644
65.6679	3816.330078
72.008904	221849.0
107.985298	4416.709961
109.223801	3516.889893
114.963097	4192.709961
117.034599	71363.507812
126.995598	239010.796875
132.045502	4640.560059
134.061096	1395747.0
140.003296	106029.898438
141.011093	23121.429688
153.011307	836944.125
160.040497	52145.121094
168.021698	5404.680176
170.037796	97265.570312
173.482803	4704.350098
178.050903	43522.570312
196.017197	70511.3125
196.240097	10820.709961
197.001007	7292247.0
197.766006	8701.5
201.072205	4765.890137
201.288101	11718.25
202.873596	8821.599609
214.027695	1204561.0
215.030807	186992.703125
215.065994	4489.279785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125256
PEPMASS=214.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Chloro-L-tyrosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125256
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125256
SCANS=5645
65.349098	43513.640625
72.008904	321223.90625
117.035004	97470.0
121.913399	60125.46875
126.995697	343772.59375
134.061096	2232321.0
140.003204	137570.09375
153.011307	1189377.0
160.040298	64541.179688
170.037506	165339.5
173.503799	70133.929688
178.0513	106257.601562
196.016495	143555.59375
197.001205	11796880.0
198.006805	60244.410156
201.071396	119161.796875
201.290405	335443.1875
202.871399	301357.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125257
PEPMASS=214.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Chloro-L-tyrosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125257
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125257
SCANS=5646
54.8703	63727.820312
72.008904	218556.09375
90.107903	71009.992188
126.995499	220408.296875
134.061096	1480385.0
153.0112	631803.6875
196.015305	67161.007812
197.001099	7783481.0
201.069199	85527.453125
201.289703	300359.40625
202.872894	298690.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125258
PEPMASS=214.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Chloro-L-tyrosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125258
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125258
SCANS=5647
70.4468	35488.390625
72.008904	126320.101562
85.672302	36336.058594
126.995598	144790.0
134.061096	1000915.0
140.003403	63861.339844
141.0121	40151.898438
153.011505	494668.90625
170.037994	79584.046875
196.016693	54090.769531
197.001205	4626270.0
198.0056	40456.679688
201.071503	53621.839844
201.287003	181294.296875
202.874893	197396.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125259
PEPMASS=214.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Chloro-L-tyrosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O
INCHI=InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125259
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125259
SCANS=5648
72.008797	104683.898438
119.421997	19823.310547
126.995598	109166.796875
134.061096	658204.125
140.003098	39746.300781
153.011307	316225.90625
160.041504	22172.789062
163.540894	22297.720703
170.038803	45157.148438
173.484497	21913.949219
179.502701	21107.580078
196.016602	23922.009766
197.001099	3359176.0
201.070908	46673.429688
201.290802	68864.523438
202.871704	52499.828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125260
PEPMASS=225.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Nitro-L- tyrosine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125260
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125260
SCANS=5649
50.003799	6765.919922
50.2253	6567.779785
58.905998	6375.52002
64.018997	21869.660156
65.998703	12612.639648
66.035202	10962.469727
72.008797	29801.759766
74.024902	8720.75
76.018997	25142.400391
80.050499	20090.300781
80.055099	7738.200195
81.034798	12800.549805
84.478798	7617.799805
89.039497	73453.90625
90.034698	48805.628906
92.050697	18367.759766
93.034401	38175.871094
106.042198	22955.349609
107.050697	17463.669922
108.0215	79993.867188
108.045799	10110.280273
109.029198	22763.369141
115.043198	15595.679688
117.0345	85831.96875
117.045403	27164.810547
118.0299	139711.796875
118.042297	262918.09375
118.052399	26332.320312
119.050102	825018.875
119.060799	72245.726562
119.065399	26412.480469
121.017097	11601.959961
121.029404	72536.648438
121.040001	7738.600098
122.037201	111650.296875
122.047798	11719.950195
123.045097	75945.421875
131.038193	13853.120117
132.046005	11908.799805
133.053207	554677.125
133.065796	38971.289062
133.071594	19224.650391
134.037292	264304.90625
134.061096	257675.0
135.032593	127162.398438
135.045197	89105.671875
135.056793	12799.019531
135.069	197423.5
135.081604	13486.919922
136.040298	1503431.0
136.053406	100955.601562
136.058807	47533.558594
137.048294	22629.640625
137.059097	7814.939941
138.019699	273236.3125
138.032593	15426.05957
145.040695	81626.4375
146.025101	11674.080078
148.040405	1189592.0
148.054993	74817.882812
148.061096	39363.710938
149.048492	27258.439453
150.056	79150.492188
151.027405	996672.5
151.042603	60352.269531
151.048996	31858.699219
152.035095	20023.199219
153.043503	7982.029785
162.044006	19847.289062
163.051193	4481563.0
163.067993	256694.296875
163.075104	141980.703125
164.0354	958381.5
164.059799	92782.976562
165.044006	13321.360352
180.054306	66767.5
181.061798	1274171.0
181.081802	59962.371094
181.090302	39126.609375
208.025406	90246.90625
225.051895	1080521.0
225.079498	41912.269531
225.090805	26893.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125261
PEPMASS=225.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Nitro-L- tyrosine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125261
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125261
SCANS=5650
57.983101	8984.669922
58.037399	8170.819824
64.019203	20844.330078
64.022499	9927.320312
65.998596	9067.610352
66.035004	10769.269531
71.742104	7767.629883
72.008797	26236.599609
75.049202	8049.319824
76.019203	25260.080078
76.023598	9231.120117
80.050797	15817.950195
81.034599	13669.290039
89.039398	57032.140625
90.034698	54205.019531
92.026604	9640.259766
92.050102	11000.259766
93.034401	47301.738281
106.042603	22381.650391
107.050102	18255.169922
108.0215	72527.429688
108.045799	14401.540039
108.5588	8378.269531
109.029602	15837.049805
114.173203	8715.799805
117.034599	73301.382812
117.045403	28202.179688
118.0298	152871.296875
118.042198	257856.5
118.052299	19212.279297
119.050003	816374.0
119.060699	67716.046875
119.065697	22927.269531
121.016998	11957.530273
121.029297	83675.976562
121.039703	16829.740234
122.024902	7631.72998
122.037102	109752.703125
123.044899	91582.71875
131.038101	11113.790039
132.045395	21295.230469
133.053207	484234.59375
133.065903	32368.570312
134.037201	229289.09375
134.049698	16461.660156
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208.025406	82374.046875
225.051697	969518.1875
225.079407	34862.898438
225.090897	25942.880859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125262
PEPMASS=225.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
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PI=PI
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125262
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125262
SCANS=5651
56.3885	7667.160156
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84.066704	8013.799805
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96.597	8145.02002
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107.050201	17266.080078
108.0215	50837.839844
117.034401	57370.128906
117.045097	24240.689453
118.0299	105815.898438
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208.025208	63505.289062
210.457199	7867.089844
225.051804	703191.3125
225.079407	27857.869141
230.643494	10023.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125263
PEPMASS=225.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Nitro-L- tyrosine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125263
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125263
SCANS=5652
64.019203	174191.703125
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80.050499	82496.273438
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106.042702	122456.296875
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163.051407	22465660.0
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201.287994	139097.09375
202.873901	139631.796875
208.025101	481403.5
225.051605	4469338.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125264
PEPMASS=225.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Nitro-L- tyrosine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125264
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125264
SCANS=5653
50.461399	79369.132812
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108.0215	386850.1875
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117.034599	542517.875
117.044998	116269.601562
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121.016701	97124.539062
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122.037498	664899.3125
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133.053299	3422738.0
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149.048492	94956.90625
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201.070999	128125.703125
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202.873993	226169.296875
208.025101	485570.90625
225.051605	4627784.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125265
PEPMASS=225.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Nitro-L- tyrosine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125265
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125265
SCANS=5654
56.672001	125965.703125
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202.873306	373724.6875
208.025406	411285.40625
210.473907	136864.296875
225.051605	4162634.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125266
PEPMASS=225.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Nitro-L- tyrosine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125266
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125266
SCANS=5655
64.018997	129429.898438
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107.050102	159077.40625
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208.025208	295472.0
225.051605	2740163.0
225.076996	156101.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125267
PEPMASS=225.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Nitro-L- tyrosine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125267
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125267
SCANS=5656
50.483299	64296.21875
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150.055603	197631.796875
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225.051697	2618991.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125268
PEPMASS=225.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Nitro-L- tyrosine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125268
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125268
SCANS=5657
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201.289505	108530.5
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226.054993	134688.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125269
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Nitro-L- tyrosine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125269
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125269
SCANS=5658
63.4832	99447.75
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201.071106	249777.09375
201.288406	320586.59375
202.873993	398245.90625
208.025101	1870085.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125270
PEPMASS=225.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Nitro-L- tyrosine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125270
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125270
SCANS=5659
82.0047	71309.90625
118.0299	175099.59375
119.040497	116992.796875
119.050201	2970567.0
134.061203	283820.59375
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145.041306	141304.40625
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164.035294	1557030.0
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179.058899	93625.921875
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182.066193	81288.242188
201.070496	178432.296875
201.286499	308930.59375
202.874695	277388.8125
208.024994	1386671.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125271
PEPMASS=225.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Nitro-L- tyrosine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125271
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125271
SCANS=5660
57.451302	47330.0
60.5158	47333.671875
118.0298	136089.90625
119.050201	1882654.0
134.061203	234641.703125
135.069107	3030806.0
136.040497	1071082.0
145.040497	60020.25
151.027496	77768.726562
163.051407	18275140.0
164.0354	1066631.0
164.052597	77774.4375
181.061798	12802650.0
182.065201	75456.0
201.071793	108933.296875
201.289505	185097.90625
202.871399	175624.796875
208.025208	864089.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125272
PEPMASS=225.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Nitro-L- tyrosine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125272
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125272
SCANS=5661
58.623299	28340.599609
61.677601	30701.660156
63.675598	36186.089844
64.339699	39762.121094
99.003403	33119.460938
100.983902	31222.769531
118.0299	112236.5
119.050201	1326440.0
134.061005	110981.296875
135.069107	2086382.0
136.040405	808335.6875
138.018799	44476.890625
145.041	88973.328125
163.051407	13099040.0
163.625702	43441.890625
164.0354	789610.8125
164.052002	51212.25
173.482101	76663.15625
179.058197	51498.121094
181.061798	8762531.0
182.064896	35516.761719
201.071503	62870.191406
201.290405	184071.59375
202.871094	189237.296875
208.025101	608499.1875
232.815598	37441.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125273
PEPMASS=263.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenyl-Ac-Gln-OH - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125273
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125273
SCANS=5662
53.755199	75475.796875
58.029598	553490.125
58.0331	107844.296875
67.030098	194259.90625
67.0336	74107.367188
68.342903	71014.609375
69.016098	66946.679688
71.025101	91240.539062
74.024399	1270838.0
74.029602	190482.0
82.029701	496905.5
84.045197	1971511.0
84.051598	270248.8125
84.060799	62161.871094
86.024399	298052.0
91.055603	118104.296875
99.056198	385945.09375
100.1427	71086.023438
101.0718	1223044.0
101.079803	101124.5
109.040604	2631427.0
109.049698	197170.203125
117.035004	169523.5
124.5121	68188.9375
125.035599	96426.023438
127.051102	15528620.0
127.062897	1116700.0
127.067703	505320.6875
128.035095	4156296.0
128.046906	327066.6875
128.052399	118857.5
129.998596	68656.140625
145.061707	54247560.0
145.075897	3363176.0
145.081802	1893003.0
208.839203	82403.1875
245.093201	393326.09375
263.10379	3442483.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125274
PEPMASS=263.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenyl-Ac-Gln-OH - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125274
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125274
SCANS=5663
58.029598	772849.125
62.505699	138186.90625
74.024498	1850288.0
74.029602	261967.296875
75.812202	131245.796875
79.040802	164516.296875
82.029602	716336.875
82.650597	126033.203125
84.045197	2803043.0
84.051498	381077.09375
86.024803	349896.5
86.029999	133278.90625
91.055298	320640.6875
99.056503	328091.90625
101.071899	1658819.0
109.040604	3014163.0
109.049797	242894.203125
118.753899	141923.796875
126.903801	151174.90625
127.051201	21341340.0
127.062897	1589598.0
127.067802	725432.1875
128.035202	5753986.0
128.046906	429737.1875
145.061798	72569584.0
145.076004	4601959.0
145.081894	2453814.0
152.916595	140830.203125
173.496704	644864.875
202.101196	240.619995
245.092697	496874.5
247.650696	144898.703125
249.738205	151310.203125
263.10379	4277165.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125275
PEPMASS=263.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenyl-Ac-Gln-OH - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125275
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125275
SCANS=5664
50.210499	142823.09375
52.1241	155041.5
58.029701	680121.875
70.0299	151121.796875
70.382698	160176.09375
71.8592	168639.796875
74.024498	1500535.0
74.029602	391179.90625
77.308998	174915.0
81.435303	170064.09375
82.029701	540232.875
82.034599	175654.40625
84.045197	2486170.0
86.024597	340587.5
87.237396	159814.40625
91.055603	313915.59375
96.146797	194727.703125
99.055901	480174.40625
101.071899	1415118.0
109.040604	3482860.0
109.049797	339140.1875
117.034798	227406.203125
125.035103	261166.703125
127.051201	21714970.0
127.062897	1608873.0
127.067802	799618.0
128.035202	5885555.0
128.046997	437337.8125
145.061798	77374576.0
145.076004	4880475.0
145.081894	2716967.0
154.564697	181030.09375
167.981201	170146.203125
202.101395	217.820007
245.094498	404911.0
260.917908	191758.59375
263.103912	4823351.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125276
PEPMASS=263.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenyl-Ac-Gln-OH - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125276
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125276
SCANS=5665
51.6805	159942.90625
58.029499	577141.6875
67.030098	292273.5
74.024498	1654634.0
74.029503	243275.09375
82.029602	571586.1875
84.045097	2260089.0
84.051399	361360.6875
86.024803	300491.90625
91.055298	244336.90625
96.765503	150035.796875
99.056396	321106.1875
99.063301	273124.3125
101.0718	1470988.0
109.040604	2570008.0
110.2659	177822.59375
110.512901	143404.796875
114.882103	158735.0
127.051102	18232290.0
127.062897	1388908.0
128.035095	4961739.0
128.046906	379214.8125
145.061707	65788560.0
145.075897	4140825.0
145.081802	2167644.0
220.688507	169988.59375
245.093704	362688.09375
263.103607	4783164.0
263.153015	248650.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125277
PEPMASS=263.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenyl-Ac-Gln-OH - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125277
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125277
SCANS=5666
58.029701	406253.0
63.734501	113002.703125
74.024498	1054398.0
82.0299	322524.90625
84.045097	1300161.0
84.051399	240820.703125
86.0252	232682.40625
87.727402	136442.796875
99.056602	251492.59375
101.071899	809739.125
109.040604	1993851.0
117.0354	133756.296875
127.051102	11727030.0
127.062897	894647.625
127.068298	346843.09375
127.308998	127737.0
128.035095	3290724.0
145.061707	44631112.0
145.076004	2888684.0
145.081894	1438015.0
175.211304	120768.203125
202.100906	270.420013
242.514603	116235.101562
243.944199	131496.203125
245.094101	418978.5
263.103699	3006451.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125278
PEPMASS=263.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenyl-Ac-Gln-OH - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125278
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125278
SCANS=5667
71.014099	8362.839844
74.025299	7442.140137
82.029503	9419.700195
82.034401	5130.790039
84.045097	19877.429688
109.040199	124241.5
109.0495	12220.209961
117.034203	12114.169922
125.034698	5931.709961
127.050697	2324182.0
127.0625	175901.703125
127.067398	80531.25
128.034698	431490.3125
128.046494	35590.769531
145.061096	20554280.0
145.075302	1372377.0
145.081299	706618.3125
173.498093	7263.459961
219.113602	44503.671875
245.092499	1403624.0
245.123505	48686.78125
245.136795	36053.28125
246.076294	19307.460938
263.102997	3371937.0
263.137207	113958.898438
263.152496	95601.890625
264.107513	11189.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125279
PEPMASS=263.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenyl-Ac-Gln-OH - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125279
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125279
SCANS=5668
73.141296	107768.796875
75.779099	105300.796875
80.605301	118575.796875
90.9636	167205.796875
109.040901	261491.09375
127.051102	6408688.0
127.062897	537688.625
127.899696	120745.601562
128.035095	1229053.0
143.116898	128602.101562
145.061707	89054232.0
145.075897	5887272.0
145.081894	2790780.0
167.372696	128024.5
173.494904	279495.5
202.101196	413.880005
208.963303	153558.59375
245.093201	8732623.0
245.123093	314081.59375
246.078293	227473.296875
267.791595	124383.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125280
PEPMASS=263.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenyl-Ac-Gln-OH - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125280
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125280
SCANS=5669
109.040497	130282.703125
118.641701	111329.203125
127.051102	2871752.0
127.062698	213106.40625
128.035507	512741.09375
130.146896	124251.101562
145.061707	37290640.0
145.075897	2372313.0
145.081894	1257363.0
173.519608	500641.3125
202.101105	547.440002
245.093201	4090679.0
245.122803	143704.40625
262.710693	122095.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125281
PEPMASS=263.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenyl-Ac-Gln-OH - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125281
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125281
SCANS=5670
95.0625	52406.679688
99.289902	44497.511719
100.152397	44137.101562
127.051102	366960.5
128.035095	87029.992188
145.061707	5813408.0
145.075806	374204.8125
172.153793	47550.859375
173.497803	89686.726562
194.925995	63979.988281
199.906097	52085.5
202.101898	628.070007
245.093094	660354.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125282
PEPMASS=263.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenyl-Ac-Gln-OH - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125282
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125282
SCANS=5671
58.0298	1224067.0
63.063702	118353.296875
67.030098	533717.3125
70.0299	152379.40625
73.8909	131853.40625
74.024696	3045461.0
82.029701	763820.375
84.045403	4038420.0
84.5438	137290.296875
86.024803	642925.8125
91.055298	451425.1875
99.056297	544367.375
101.071999	1928692.0
105.031898	119985.101562
109.040802	9447104.0
117.034599	249263.09375
127.051399	25604010.0
128.0354	6883066.0
132.906006	179791.09375
133.906296	158959.59375
145.061905	79023696.0
146.065094	488948.8125
159.249893	138620.5
173.483902	150108.296875
201.287796	264314.1875
202.873795	157988.296875
245.093506	550171.125
263.10379	4457285.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125283
PEPMASS=263.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenyl-Ac-Gln-OH - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125283
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125283
SCANS=5672
54.150902	179362.796875
58.029598	1464253.0
67.029999	871022.6875
70.0299	282563.8125
74.024597	3980897.0
82.029404	1096084.0
84.045197	5626150.0
84.0513	197765.796875
86.024597	822968.0
91.055	889282.5
99.056	1001127.0
101.0718	2730251.0
106.961502	215777.40625
109.040703	13932370.0
117.034798	481099.1875
127.051201	38364808.0
128.035294	9137318.0
128.051697	266360.09375
134.284698	187403.296875
145.061707	121781400.0
145.544006	270753.59375
146.064896	405560.40625
167.009506	191836.5
173.487793	220162.09375
186.892593	195212.90625
188.3517	193363.296875
201.2892	421044.3125
202.872604	532374.5
245.093094	993642.375
263.104004	7102184.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125284
PEPMASS=263.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenyl-Ac-Gln-OH - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125284
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125284
SCANS=5673
53.121899	203924.59375
58.029598	1090793.0
67.0298	765457.625
70.029602	229175.296875
74.024399	3022901.0
79.794899	183979.40625
82.029297	1086806.0
84.045097	4772709.0
86.024399	764889.625
91.054901	636137.5
99.055901	430563.90625
101.071701	2157079.0
109.031998	257281.203125
109.040497	10064830.0
127.051102	28744170.0
128.035095	7521391.0
128.052795	203566.09375
133.906006	225671.203125
145.0616	84040840.0
146.065094	504368.09375
190.487198	250706.09375
200.095703	204076.203125
201.070694	321209.59375
201.287506	586498.5
202.8741	486274.8125
236.473907	203648.703125
245.093506	652339.625
263.104187	4357684.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125285
PEPMASS=263.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenyl-Ac-Gln-OH - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125285
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125285
SCANS=5674
52.306702	221215.203125
53.698799	180546.90625
58.029499	801304.375
64.862801	224968.5
67.0298	591042.0
74.024399	2602315.0
74.700798	189074.796875
82.029297	672234.125
83.738197	182066.5
84.044998	3569697.0
86.0242	550017.3125
91.055	549691.875
99.056	557046.8125
101.071701	2080797.0
109.040497	9011956.0
117.034401	399283.6875
127.051102	24391810.0
128.035095	6373725.0
128.052994	174988.59375
132.010895	220863.40625
133.905502	223298.5
144.581299	248099.0
145.0616	78406800.0
145.544693	215473.703125
146.064102	588089.3125
147.567398	258795.40625
173.019608	216403.296875
173.501999	235945.5
201.071106	346989.6875
201.289505	798216.875
202.872604	862273.125
229.846405	189077.796875
245.092804	503570.8125
263.104187	4214948.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125286
PEPMASS=263.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenyl-Ac-Gln-OH - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125286
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125286
SCANS=5675
58.029499	506169.8125
67.0299	337903.40625
69.484596	164561.796875
73.798897	155071.296875
74.024399	1351046.0
82.029602	632069.1875
84.045097	2368288.0
86.024597	375562.40625
99.056	230923.796875
101.0718	1258696.0
109.040497	5379559.0
111.446999	154831.40625
127.051201	16293110.0
128.035202	4131085.0
128.053894	156596.796875
132.905594	212959.90625
133.905807	302173.6875
145.0616	51617860.0
146.065002	310638.09375
159.380203	172397.203125
173.487793	239016.703125
201.291794	456488.6875
202.871201	370292.8125
245.094193	506116.8125
263.104095	2933683.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125287
PEPMASS=263.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenyl-Ac-Gln-OH - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125287
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125287
SCANS=5676
71.014503	16638.990234
84.045303	28217.029297
109.040802	375909.8125
117.0355	12720.570312
125.036903	11114.200195
127.0513	4734292.0
128.035294	850637.0
132.905701	41720.070312
133.905807	76323.882812
134.902496	28171.539062
144.582001	85458.257812
145.061707	52552260.0
145.543701	84792.742188
146.064804	162101.09375
173.486404	13975.120117
194.225296	27832.099609
202.873505	14985.019531
219.1138	140265.203125
245.092804	4850104.0
246.076401	88664.671875
246.098801	30918.330078
261.933411	16690.820312
263.103699	9742467.0
263.946503	26293.669922
264.106812	1033503.0
264.281494	17981.689453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125288
PEPMASS=263.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenyl-Ac-Gln-OH - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125288
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125288
SCANS=5677
91.279503	174575.296875
94.669502	189023.40625
95.054298	194682.203125
109.040703	953984.875
127.0513	8413137.0
128.0354	1807739.0
130.723602	249619.5
136.944794	249276.59375
145.061798	131473000.0
146.064896	600211.625
201.070801	548456.3125
201.288895	710266.6875
202.872894	719968.375
220.188904	245865.203125
245.092896	13993080.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125289
PEPMASS=263.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenyl-Ac-Gln-OH - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125289
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125289
SCANS=5678
109.040497	310788.90625
127.051201	4041467.0
128.035095	745315.375
131.648895	174528.0
133.905197	210009.09375
145.0616	66116940.0
146.065002	601210.3125
173.484207	203597.796875
201.070999	262834.3125
245.093002	6949713.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125290
PEPMASS=263.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenyl-Ac-Gln-OH - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125290
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125290
SCANS=5679
76.626602	8099.189941
80.145302	8319.30957
83.6716	9256.0
108.607597	10409.589844
109.040802	106015.796875
127.051399	1092131.0
128.035294	198221.5
132.905701	162276.296875
133.905807	304086.59375
134.902695	110956.296875
144.5793	27966.660156
145.061798	14383320.0
145.546799	32017.910156
146.064896	87894.546875
162.023605	30203.970703
198.9496	8850.5
201.285995	32545.960938
202.876007	31343.859375
219.113907	30132.050781
244.938995	35597.121094
245.092896	1573379.0
245.936203	12509.780273
246.076508	28075.019531
246.099304	18884.099609
264.106903	67528.992188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125291
PEPMASS=283.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125291
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125291
SCANS=5680
51.267799	19823.699219
65.999001	55672.160156
74.172798	17617.830078
82.041199	30258.330078
108.020103	6049595.0
108.029404	639947.8125
108.0336	193365.703125
126.030602	601351.3125
133.015594	125650.101562
151.025894	40051488.0
151.041	2780950.0
151.047302	1348129.0
165.042892	30912.179688
173.517395	42272.328125
283.068695	3892357.0
283.106415	136602.703125
283.122894	99623.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125292
PEPMASS=283.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125292
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125292
SCANS=5681
56.258099	47082.269531
56.942101	47364.480469
60.365799	49658.339844
62.1376	49576.070312
65.014603	66033.492188
65.9991	84989.046875
80.106499	53027.609375
106.530296	50734.179688
106.848999	54550.25
108.020103	8779602.0
108.029404	856867.375
108.0336	295398.1875
116.189003	52451.539062
126.030701	910004.5
133.016907	113746.796875
151.025894	54210780.0
151.041107	3292291.0
151.047195	1906772.0
173.497894	383886.1875
269.696991	56843.269531
283.068695	5413276.0
283.106506	170164.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125293
PEPMASS=283.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125293
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125293
SCANS=5682
53.998901	65370.328125
68.962502	67925.34375
84.836601	72722.601562
90.817596	77058.460938
93.487198	77152.773438
99.087196	67754.71875
106.329102	81618.546875
108.020103	9658198.0
108.029404	929311.625
108.033501	328904.6875
116.001999	68481.851562
126.030701	997217.6875
133.015594	221128.703125
143.378601	72893.523438
145.330994	73004.3125
145.575897	70542.101562
151.025894	61814020.0
151.041107	3790688.0
151.047302	2159964.0
186.963303	85560.492188
280.458801	73770.476562
283.068604	6755558.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125294
PEPMASS=283.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125294
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125294
SCANS=5683
65.999298	76110.359375
83.869202	78925.953125
108.020103	7487883.0
108.029404	807097.125
108.033699	241155.0
126.030701	778638.625
133.016296	156565.40625
138.013901	76329.15625
147.132996	88961.53125
151.025894	53768712.0
151.041107	3460578.0
151.047302	1875250.0
151.169907	75435.5
168.782593	73964.65625
263.341309	81225.609375
283.068787	6464365.0
283.105713	212837.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125295
PEPMASS=283.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125295
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125295
SCANS=5684
60.459202	59078.960938
65.693001	53713.328125
69.457298	67620.601562
84.399399	55706.238281
94.726898	55296.960938
108.020103	3598008.0
108.029404	349912.6875
121.657799	56993.199219
126.030701	437296.3125
132.623505	64352.429688
133.0159	63120.71875
140.229904	58467.671875
151.026001	25482240.0
151.041107	1509863.0
151.047302	900373.8125
173.495895	176814.90625
202.101395	236.589996
283.068787	2734579.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125296
PEPMASS=283.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125296
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125296
SCANS=5685
54.799801	53811.25
55.193901	53261.820312
108.020401	9014475.0
109.023804	97206.179688
121.149597	52670.609375
126.021103	77328.851562
126.030899	594754.125
133.015503	145340.796875
150.516098	73995.867188
151.026199	56828540.0
151.539597	70983.429688
152.0289	496224.59375
170.872406	53505.519531
200.314194	73269.46875
201.070297	96230.90625
201.289993	91951.390625
202.873398	118139.101562
283.06839	6684422.0
284.070312	175655.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125297
PEPMASS=283.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125297
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125297
SCANS=5686
59.9114	61591.570312
61.4855	60727.351562
65.473801	66008.296875
65.582497	56008.570312
67.725098	63326.441406
81.124702	75438.992188
107.152901	60541.21875
108.020401	7947933.0
126.031097	483122.0
133.015503	125835.296875
150.516998	93774.21875
151.026199	44238720.0
152.029099	450535.8125
179.588394	73569.101562
198.222	62009.371094
201.072403	81364.851562
201.290207	126899.0
202.871597	162954.5
214.304306	88715.546875
216.749893	67148.859375
264.449799	74217.257812
283.06839	4807388.0
284.070892	157408.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125298
PEPMASS=283.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125298
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125298
SCANS=5687
53.3022	64999.539062
59.026699	68111.46875
94.7705	74130.070312
104.763901	85481.398438
108.020401	6503788.0
119.313599	70052.710938
126.031097	446746.8125
129.824997	81853.5
133.015396	152423.5
151.026199	39810480.0
151.539795	128055.898438
152.029404	300881.8125
201.072098	70845.640625
201.288605	364593.09375
202.874207	313672.59375
283.068298	5180704.0
284.071014	102591.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125299
PEPMASS=283.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125299
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125299
SCANS=5688
55.948601	8212.25
57.637001	8058.970215
60.755699	9709.669922
61.699799	7972.819824
65.014397	9829.55957
65.0812	8426.070312
65.998703	22639.429688
69.435799	8369.120117
80.025597	11239.69043
88.649902	9744.910156
88.733299	8534.700195
107.711197	10883.349609
108.020302	4677836.0
108.330399	8199.019531
109.023804	32680.330078
126.030899	229961.0
133.015594	100954.5
137.737	9389.230469
150.515793	59630.351562
151.026093	26078050.0
151.539001	56505.621094
152.029099	250465.703125
165.042007	23996.199219
173.503906	9053.669922
201.288406	16543.25
202.873398	13786.620117
283.068298	2886224.0
284.071198	56321.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125300
PEPMASS=283.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthosine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125300
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125300
SCANS=5689
50.3153	7283.939941
58.7211	6700.52002
60.313999	7302.580078
65.014297	9212.370117
65.998703	17109.660156
76.125603	8852.370117
82.041298	9072.820312
108.020401	3967988.0
109.023903	33822.128906
126.030899	196027.703125
128.710403	8815.669922
133.015701	75526.453125
150.017593	12045.919922
150.516495	53715.738281
151.026093	22006400.0
151.5383	51450.890625
152.029099	211249.40625
165.042007	19097.929688
193.036407	14598.540039
201.0728	9213.910156
201.289597	20138.279297
202.871994	23754.630859
238.873505	9881.790039
283.06839	2782288.0
283.263702	23487.75
284.071198	73544.460938
284.385986	11322.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125301
PEPMASS=283.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Xanthosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)[nH]c(=O)[nH]c2=O
INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125301
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125301
SCANS=5690
75.307098	8005.529785
82.6343	7760.240234
108.020401	54722.648438
147.073502	8649.80957
150.515701	9938.360352
151.026001	12705890.0
151.540207	10881.389648
152.029099	114310.203125
167.485397	8246.969727
168.288895	8239.019531
201.070404	11348.870117
201.287598	17166.849609
202.873993	15055.910156
283.264709	56553.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125302
PEPMASS=111.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cocc1C(=O)O
INCHI=InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
INCHIAUX=IHCCAYCGZOLTEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125302
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125302
SCANS=5691
54.023998	3434.689941
65.0028	15348.610352
65.007301	7318.759766
67.014297	26475.089844
67.0187	694930.3125
67.023201	122208.796875
67.025497	24853.160156
79.957703	5608.100098
83.791496	3322.159912
90.880402	3340.77002
94.570801	3263.530029
95.952202	3796.439941
103.028	3828.830078
110.9757	12314.200195
111.008598	80502.726562
111.017998	7615.52002
189.377197	3723.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125303
PEPMASS=111.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cocc1C(=O)O
INCHI=InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
INCHIAUX=IHCCAYCGZOLTEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125303
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125303
SCANS=5692
65.003197	4707.970215
67.014198	12400.44043
67.0187	398867.90625
67.0233	71457.132812
67.025597	14379.360352
73.368896	3409.030029
75.815102	3447.389893
111.008598	38871.988281
111.018501	6132.640137
142.444504	3408.610107
165.738693	3288.280029
173.498505	9921.200195
197.148193	3107.429932
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125304
PEPMASS=111.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cocc1C(=O)O
INCHI=InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
INCHIAUX=IHCCAYCGZOLTEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125304
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125304
SCANS=5693
61.988499	3896.100098
65.003197	8335.139648
65.0065	3443.370117
67.014397	15017.009766
67.0187	368648.90625
67.023201	69653.960938
67.025597	14986.429688
111.008598	38804.679688
111.018204	7726.490234
125.387901	3335.02002
197.570908	3463.02002
202.101196	324.790009
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125305
PEPMASS=111.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cocc1C(=O)O
INCHI=InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
INCHIAUX=IHCCAYCGZOLTEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125305
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125305
SCANS=5694
51.816299	3546.899902
57.5229	3838.459961
65.002403	5451.810059
67.0187	340092.8125
67.023201	61633.390625
67.025597	13026.639648
77.164497	3223.219971
79.288803	3511.97998
85.000999	3463.209961
105.325104	3076.389893
111.008598	40960.070312
111.018402	7069.97998
113.186897	3428.030029
131.033493	3330.209961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125306
PEPMASS=111.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Furoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cocc1C(=O)O
INCHI=InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
INCHIAUX=IHCCAYCGZOLTEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125306
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125306
SCANS=5695
61.7257	3967.73999
67.0187	69185.382812
67.0233	10889.620117
69.924004	3432.189941
143.551407	4663.339844
188.685699	3410.080078
202.101196	568.919983
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125307
PEPMASS=111.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Furoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cocc1C(=O)O
INCHI=InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
INCHIAUX=IHCCAYCGZOLTEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125307
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125307
SCANS=5696
67.0187	59144.390625
67.023102	9393.129883
73.812599	3441.820068
125.110397	3592.26001
188.355194	3427.77002
202.101303	518.51001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125308
PEPMASS=111.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cocc1C(=O)O
INCHI=InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
INCHIAUX=IHCCAYCGZOLTEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125308
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125308
SCANS=5697
55.7817	7438.160156
58.365101	9374.320312
59.796902	7945.129883
65.002899	343534.40625
66.8675	17087.240234
67.0186	16382010.0
67.024902	467891.90625
67.170502	21733.130859
78.484299	9540.55957
111.008499	1229590.0
113.184196	8907.599609
153.414993	9147.519531
201.286697	12793.360352
202.874893	12380.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125309
PEPMASS=111.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cocc1C(=O)O
INCHI=InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
INCHIAUX=IHCCAYCGZOLTEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125309
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125309
SCANS=5698
53.594398	8443.799805
63.806801	9086.959961
65.002899	380026.59375
66.867897	11564.769531
67.0186	15917100.0
67.022903	497367.5
67.169899	15334.679688
111.008499	1141639.0
145.502197	8357.740234
201.071396	12510.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125310
PEPMASS=111.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cocc1C(=O)O
INCHI=InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
INCHIAUX=IHCCAYCGZOLTEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125310
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125310
SCANS=5699
65.003098	319019.6875
66.868103	32663.320312
67.018799	14501580.0
67.169899	30730.009766
111.008698	1076256.0
113.261902	8417.80957
151.709198	10045.759766
158.797897	7571.52002
201.070801	9475.769531
201.290695	22922.560547
202.871796	24123.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125311
PEPMASS=111.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cocc1C(=O)O
INCHI=InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
INCHIAUX=IHCCAYCGZOLTEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125311
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125311
SCANS=5700
58.003101	7172.359863
58.506802	7581.359863
63.177799	7974.390137
65.002899	317270.3125
66.867996	9649.400391
67.0186	12838290.0
67.169601	9795.980469
68.022598	7547.439941
111.008499	943595.125
143.775406	8023.310059
159.013794	9594.790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125312
PEPMASS=111.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cocc1C(=O)O
INCHI=InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
INCHIAUX=IHCCAYCGZOLTEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125312
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125312
SCANS=5701
62.2006	7840.47998
65.002998	315211.1875
67.0186	10807800.0
67.025101	278723.09375
79.957199	7955.450195
88.831299	9321.44043
111.008598	724505.875
201.071198	11347.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125313
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00004183 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=LXVSANCQXSSLPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125313
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125313
SCANS=5702
53.8708	159761.203125
55.018902	369429.90625
55.0215	150039.703125
55.449501	169360.796875
60.777901	163463.59375
73.029198	689914.125
83.050003	1434891.0
83.056099	401554.59375
85.059196	3094163.0
85.065598	93116736.0
85.072098	12094550.0
85.075203	3508078.0
100.933403	715140.3125
108.024101	161686.09375
113.0606	2894548.0
113.070396	270585.1875
131.071198	80410656.0
131.083298	5842605.0
131.088806	2804206.0
149.812195	153489.796875
158.481995	151844.703125
173.497299	333215.8125
177.292603	155013.40625
187.503296	167595.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125314
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00004183 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=LXVSANCQXSSLPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125314
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125314
SCANS=5703
53.8708	159761.203125
55.018902	369429.90625
55.0215	150039.703125
55.449501	169360.796875
60.777901	163463.59375
73.029198	689914.125
83.050003	1434891.0
83.056099	401554.59375
85.059196	3094163.0
85.065598	93116736.0
85.072098	12094550.0
85.075203	3508078.0
100.933403	715140.3125
108.024101	161686.09375
113.0606	2894548.0
113.070396	270585.1875
131.071198	80410656.0
131.083298	5842605.0
131.088806	2804206.0
149.812195	153489.796875
158.481995	151844.703125
173.497299	333215.8125
177.292603	155013.40625
187.503296	167595.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125315
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00004183 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=LXVSANCQXSSLPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125315
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125315
SCANS=5704
55.018902	600803.1875
73.0298	758602.125
83.050003	1446107.0
85.059196	4320033.0
85.065598	121262304.0
85.072098	17025500.0
85.075203	4154353.0
100.934097	644371.875
113.0606	3566389.0
113.603104	445687.1875
131.071198	109671600.0
131.083405	8683338.0
131.088898	3514103.0
173.497101	685488.6875
181.7939	419917.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125316
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00004183 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=LXVSANCQXSSLPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125316
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125316
SCANS=5705
55.018799	689938.3125
73.028999	696728.3125
83.049896	1774480.0
85.059196	3817808.0
85.065598	115801296.0
85.072098	15571860.0
85.075203	3871745.0
113.060501	3208297.0
131.071198	99683040.0
131.083405	7362260.0
131.088699	3215728.0
136.382294	562126.625
137.692093	466608.09375
148.0952	527395.875
196.019608	572223.3125
202.101196	332.119995
204.380402	550940.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125317
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00004183 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=LXVSANCQXSSLPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125317
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125317
SCANS=5706
55.018902	658315.3125
73.029503	857663.3125
85.059303	2895960.0
85.065598	85809992.0
85.072098	11244330.0
85.075104	2976951.0
113.060799	2518485.0
131.071106	75742472.0
131.083298	5753724.0
131.088898	2484265.0
151.675201	531135.6875
158.692795	580202.375
193.571701	445217.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125318
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00004183 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=LXVSANCQXSSLPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125318
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125318
SCANS=5707
51.909599	346653.5
52.139301	373237.59375
83.050102	996063.125
85.065598	55044152.0
85.072098	7307286.0
85.075203	1915557.0
111.461502	363311.5
113.0606	1754881.0
116.514603	348707.8125
131.071198	50861220.0
131.083298	3728937.0
131.088806	1910206.0
134.6297	370279.3125
173.519501	772718.625
202.1017	338.709991
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125319
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00004183 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=LXVSANCQXSSLPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125319
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125319
SCANS=5708
68.708702	104106.296875
85.059196	3813835.0
85.065598	108965200.0
85.072098	14251950.0
85.075203	3869208.0
86.889999	97214.601562
100.933601	236830.796875
107.474899	111876.898438
113.0606	3178785.0
113.070297	301425.3125
129.0065	101665.101562
131.071198	782416.3125
161.402893	105201.703125
202.101196	322.940002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125320
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00004183 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=LXVSANCQXSSLPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125320
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125320
SCANS=5709
60.2813	434888.90625
85.059196	5328422.0
85.065598	155523600.0
85.072098	20266110.0
85.075203	5503764.0
88.3302	422160.40625
100.933998	391786.09375
113.060699	4194182.0
113.070396	888211.375
129.816803	419607.90625
134.188904	409981.40625
142.905106	490391.6875
173.495804	904421.875
202.101196	441.350006
203.287903	388461.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125321
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00004183 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=LXVSANCQXSSLPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125321
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125321
SCANS=5710
51.310299	463927.1875
58.232498	419544.5
78.428902	490105.8125
85.059196	2282502.0
85.065598	68338464.0
85.072098	8895603.0
85.075104	2183237.0
93.827103	443769.0
95.369904	431293.59375
113.0606	1653953.0
173.518005	1351836.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125322
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00004183 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=LXVSANCQXSSLPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125322
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125322
SCANS=5711
51.1549	214805.796875
85.065598	31325620.0
85.072098	3971919.0
85.075203	1097155.0
94.199501	208722.796875
96.109497	202524.59375
100.933998	354430.0
103.639999	197155.40625
112.416496	188723.796875
113.060699	631673.3125
113.438797	207934.59375
120.192902	252359.59375
173.498199	1008248.0
202.1017	323.179993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125323
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00004183 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=LXVSANCQXSSLPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125323
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125323
SCANS=5712
55.0187	273294.40625
73.029297	373687.8125
83.049797	1322516.0
85.065498	78056464.0
85.281998	173385.703125
96.652901	177476.59375
113.0606	2012341.0
115.923302	165502.40625
131.071198	42776312.0
131.805206	147251.703125
156.147202	201882.703125
173.483597	187773.09375
201.070694	281885.90625
201.291306	426499.40625
202.870804	495381.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125324
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00004183 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=LXVSANCQXSSLPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125324
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125324
SCANS=5713
55.0186	379443.8125
71.442596	189242.59375
73.029198	351196.5
83.049896	1213998.0
85.065498	87947968.0
85.074898	2169057.0
85.281998	200585.09375
113.060501	2667534.0
122.836998	182935.296875
131.071198	50125040.0
201.070908	275508.8125
201.290497	660605.1875
202.871902	643975.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125325
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00004183 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=LXVSANCQXSSLPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125325
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125325
SCANS=5714
55.018799	237609.296875
57.052502	171463.59375
73.029198	631256.3125
83.049896	876046.3125
85.065498	75151856.0
101.826897	164709.203125
113.0606	2104509.0
131.071198	41681128.0
201.071503	392054.59375
201.290207	452278.0
202.871704	498044.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125326
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00004183 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=LXVSANCQXSSLPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125326
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125326
SCANS=5715
50.890701	141758.40625
52.404598	126382.0
55.018799	306981.90625
68.952301	154109.0
73.028999	514888.59375
73.033203	136582.0
78.9832	143510.296875
83.049797	1106459.0
85.065498	78156080.0
101.023399	168934.203125
104.218697	149038.703125
113.053001	194307.296875
113.0606	2245918.0
114.584602	136032.703125
131.071198	43848192.0
173.484497	316981.3125
201.048492	155433.90625
201.286804	270580.59375
202.875702	322859.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125327
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00004183 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=LXVSANCQXSSLPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125327
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125327
SCANS=5716
55.018501	303102.5
67.656197	170663.703125
73.029198	460537.1875
81.702499	172150.703125
83.049896	953432.625
83.054604	183210.09375
85.065498	71070408.0
113.060501	2244001.0
115.946404	149157.09375
131.071198	39348480.0
172.750107	178477.59375
201.070908	244460.296875
201.289001	354006.40625
202.872604	351991.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125328
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00004183 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=LXVSANCQXSSLPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125328
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125328
SCANS=5717
53.341499	433220.3125
85.065697	377978208.0
98.204903	616205.375
113.060799	8234777.0
154.302902	579194.5
201.292099	1031819.0
202.869995	1151090.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125329
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00004183 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=LXVSANCQXSSLPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125329
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125329
SCANS=5718
69.002502	558912.125
84.849403	764209.625
85.065498	378928000.0
85.2826	781563.625
107.383102	488133.09375
113.0606	10270770.0
201.070999	1248922.0
201.287399	1753318.0
202.874893	1815842.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125330
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00004183 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=LXVSANCQXSSLPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125330
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125330
SCANS=5719
51.037498	499010.09375
52.321701	477203.6875
57.076	485974.3125
61.6889	523702.90625
75.0196	551333.375
85.065498	308230400.0
87.642998	514176.6875
113.060501	7601932.0
201.287506	902239.375
202.873795	774000.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125331
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00004183 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)(C(=O)O)O
INCHI=InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=LXVSANCQXSSLPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125331
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125331
SCANS=5720
51.9543	421500.6875
56.4119	446644.40625
57.000099	407554.09375
65.576103	470228.3125
85.065498	266761792.0
113.0606	6033802.0
201.288605	1434941.0
202.873596	1609416.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125332
PEPMASS=181.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-U - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c(=O)c2c([nH]c(=O)[nH]2)[nH]c1=O
INCHI=InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
INCHIAUX=QFDRTQONISXGJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125332
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125332
SCANS=5721
51.861099	17843.150391
65.959198	17634.939453
68.129799	18449.009766
69.009201	646749.3125
69.013901	104926.796875
72.906097	18229.230469
83.024803	606714.0
83.030899	82642.632812
92.993797	37404.089844
96.020103	512606.6875
96.027603	51808.539062
97.443604	18750.429688
100.786598	22380.570312
100.928299	17768.949219
103.482399	20390.939453
110.035797	70563.78125
112.986	56119.210938
122.023201	273261.6875
124.014999	73117.320312
136.983505	56674.980469
137.023605	20939.599609
137.046997	34327.929688
138.030701	2885855.0
138.044098	208024.59375
138.0495	91160.960938
142.026199	39651.660156
166.014404	21669.419922
173.520401	32506.710938
181.036499	7390949.0
181.056	386548.6875
181.064407	240476.40625
200.681198	17588.300781
202.100998	314.660004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125333
PEPMASS=181.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-U - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c(=O)c2c([nH]c(=O)[nH]2)[nH]c1=O
INCHI=InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
INCHIAUX=QFDRTQONISXGJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125333
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125333
SCANS=5722
53.094101	25931.089844
54.1861	23770.470703
69.009201	693456.5
69.014	110883.296875
71.925598	24205.890625
77.704201	22278.75
79.017799	25756.929688
83.024803	640359.3125
83.031097	94439.546875
92.994202	50419.171875
96.019997	555532.125
96.027603	60630.53125
110.035599	110659.796875
110.444099	21474.050781
112.986198	44402.621094
122.023201	293682.8125
123.007401	24258.119141
124.015503	59777.230469
136.984802	36206.519531
137.047195	31775.730469
138.030701	3486837.0
138.044006	226469.59375
138.049393	114430.101562
142.026001	31066.560547
181.036499	8689608.0
181.056	440838.0
181.064194	275179.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125334
PEPMASS=181.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-U - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c(=O)c2c([nH]c(=O)[nH]2)[nH]c1=O
INCHI=InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
INCHIAUX=QFDRTQONISXGJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125334
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125334
SCANS=5723
65.800301	27944.710938
69.009201	552271.0
69.014	93843.796875
83.024803	480303.3125
86.704697	26398.949219
92.993401	46408.25
96.020103	451853.5
96.027802	52089.320312
110.035797	79899.617188
112.985703	83023.6875
122.023201	231704.203125
124.015503	66774.671875
136.983307	91630.617188
136.9944	26546.519531
137.046906	39166.691406
138.030807	2681207.0
138.044098	195032.703125
142.026398	53373.328125
181.036606	6406854.0
181.056107	370922.90625
181.064697	202448.5
202.100998	322.399994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125335
PEPMASS=181.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-U - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c(=O)c2c([nH]c(=O)[nH]2)[nH]c1=O
INCHI=InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
INCHIAUX=QFDRTQONISXGJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125335
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125335
SCANS=5724
55.620899	17689.380859
60.5746	20068.150391
64.135101	18055.869141
69.009201	338021.6875
69.013901	58793.988281
71.826302	21021.390625
76.9431	19116.439453
83.024803	276653.0
92.993698	71003.953125
96.020103	243362.703125
96.027702	31072.949219
110.036102	57239.261719
112.985497	123598.296875
116.821701	19829.589844
118.120598	20254.259766
122.0233	120119.5
124.015701	30623.429688
134.693298	21150.740234
136.983597	89144.203125
138.030807	1505051.0
138.044006	98961.773438
147.601501	20341.230469
181.036606	3552619.0
181.056107	192865.40625
181.064407	104870.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125336
PEPMASS=181.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-U - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c(=O)c2c([nH]c(=O)[nH]2)[nH]c1=O
INCHI=InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
INCHIAUX=QFDRTQONISXGJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125336
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125336
SCANS=5725
64.986702	11645.219727
68.995903	22612.789062
69.0093	105403.101562
69.386101	15850.490234
83.024803	98935.5625
92.9935	67632.789062
93.797897	12866.490234
96.020103	82724.28125
110.036301	18525.619141
112.985397	189727.296875
122.023598	32535.330078
124.015297	14560.240234
134.950302	12593.900391
136.983398	118357.203125
137.002701	12362.330078
138.030807	530997.875
138.044098	29976.050781
145.553604	12527.679688
181.036606	1308363.0
181.056	66375.257812
181.064606	42649.78125
202.102097	247.949997
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125337
PEPMASS=181.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-U - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c(=O)c2c([nH]c(=O)[nH]2)[nH]c1=O
INCHI=InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
INCHIAUX=QFDRTQONISXGJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125337
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125337
SCANS=5726
70.492104	11439.429688
77.591202	8963.339844
78.747902	9133.339844
83.024803	189480.09375
83.030998	26046.679688
94.041298	16872.25
95.115196	9587.030273
110.035797	64225.5
112.985497	89078.75
122.023201	517061.90625
122.034203	40407.011719
124.015198	14734.75
136.983398	67450.382812
137.046799	91237.679688
137.059692	18719.529297
138.030807	4446282.0
138.044098	309058.6875
138.0495	147463.5
142.4431	10513.339844
143.152206	10612.040039
181.036606	427355.6875
202.1017	293.059998
203.780701	8974.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125338
PEPMASS=181.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-U - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c(=O)c2c([nH]c(=O)[nH]2)[nH]c1=O
INCHI=InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
INCHIAUX=QFDRTQONISXGJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125338
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125338
SCANS=5727
51.274399	36157.570312
56.730499	29279.460938
83.024803	91632.992188
110.0364	54897.679688
112.985497	229022.40625
122.023201	365678.6875
136.983398	108389.0
137.047501	63650.410156
138.030701	3570371.0
138.044006	234930.296875
138.049393	115135.101562
138.825699	32703.519531
139.316406	25368.640625
147.322495	24380.289062
173.498398	106628.703125
181.036606	332766.59375
181.056793	47712.660156
189.089096	27252.949219
191.828003	29726.929688
202.102005	587.289978
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125339
PEPMASS=181.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-U - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1c(=O)c2c([nH]c(=O)[nH]2)[nH]c1=O
INCHI=InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
INCHIAUX=QFDRTQONISXGJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125339
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125339
SCANS=5728
83.024597	12507.75
93.419899	4184.509766
110.0355	5495.049805
122.023102	67848.179688
137.046906	23275.539062
137.058304	5246.959961
138.030701	678291.125
181.036697	21762.119141
201.071594	6255.200195
201.291199	21200.810547
202.871002	23664.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125340
PEPMASS=188.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-DL-glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125340
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125340
SCANS=5729
54.034698	217964.59375
54.0378	90791.851562
58.029598	726576.1875
58.033298	174303.703125
59.013599	2349177.0
59.017399	464753.90625
59.019299	94067.328125
63.1991	40774.289062
69.420898	33653.460938
73.4366	47805.859375
74.024399	140048.40625
74.798798	40139.371094
76.023903	34654.121094
82.030098	50019.71875
84.045197	200890.703125
98.025101	93882.296875
98.060997	72643.046875
100.0401	171143.40625
100.0765	1102523.0
100.084503	124318.796875
102.055801	5580564.0
102.064201	580727.875
102.0681	187528.5
110.655296	37453.199219
126.055801	413587.8125
128.035095	5882010.0
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128.0522	206973.09375
144.066406	2179622.0
146.045807	572120.375
170.045898	1758048.0
170.063095	89666.007812
188.056305	2688898.0
202.1017	235.149994
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125341
PEPMASS=188.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-DL-glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125341
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125341
SCANS=5730
50.043201	38983.5
54.034698	307561.6875
54.0378	51366.511719
58.029598	796197.1875
58.033298	182340.09375
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74.024597	187051.0
78.701401	45807.519531
84.045303	254785.703125
85.062401	42819.238281
85.583702	39608.429688
98.025299	72447.648438
98.060898	125726.101562
98.0672	45949.679688
100.040298	162471.40625
100.076599	1326261.0
100.0849	153458.40625
102.055801	6109614.0
102.064201	616907.5
102.068199	224457.90625
111.6688	42164.410156
126.055901	415691.3125
128.035095	6553514.0
128.046997	487389.59375
128.052094	209090.703125
144.066498	2374050.0
144.080399	165135.296875
146.045807	637692.125
170.045807	1740393.0
170.063293	99722.953125
173.499893	100106.601562
181.5858	41652.441406
188.056305	2758761.0
202.101105	234.110001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125342
PEPMASS=188.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-DL-glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125342
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125342
SCANS=5731
54.034599	276124.0
54.0378	56192.441406
55.388599	43027.191406
57.046501	42511.648438
58.029598	755348.125
58.033298	177624.59375
58.539299	45206.691406
59.013599	2348750.0
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59.019299	109080.796875
61.334599	38945.570312
74.024597	122957.101562
84.045197	228330.296875
98.024902	83876.273438
98.061501	88770.546875
100.040199	173088.09375
100.076599	1164980.0
100.084503	128765.398438
101.127998	47776.789062
102.055801	5472891.0
102.064201	571422.375
102.068199	181112.703125
126.056	440832.90625
128.035202	6237450.0
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128.052094	194744.703125
144.066406	2226077.0
144.080307	156375.40625
146.045807	592359.8125
170.045898	1839324.0
170.063599	78124.226562
173.516907	110599.398438
188.056305	2614557.0
191.625107	49123.199219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125343
PEPMASS=188.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-DL-glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125343
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125343
SCANS=5732
54.034698	305998.5
54.0378	63073.171875
56.313999	39135.71875
58.029598	670202.125
58.033298	162965.90625
59.013599	2391127.0
59.017399	477124.6875
59.019402	124745.5
59.826698	46297.839844
68.434502	38107.050781
74.024696	134648.296875
74.028999	48260.320312
78.606201	41788.578125
84.045197	172588.796875
98.024597	56418.558594
98.061501	80354.296875
100.0401	197448.59375
100.0765	1059705.0
100.084503	122373.601562
102.055801	5202997.0
102.064201	556075.5
102.068199	180273.5
126.055901	378821.40625
126.0672	82963.40625
128.035095	5958251.0
128.046997	461969.90625
128.0522	195728.203125
144.066406	2084268.0
144.080307	147132.296875
146.0457	693942.625
146.059799	48588.570312
155.734299	42721.199219
159.035995	42456.308594
170.045807	1754584.0
170.063202	81635.773438
188.056305	2489902.0
202.100998	271.01001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125344
PEPMASS=188.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-DL-glutamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125344
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125344
SCANS=5733
52.019199	46523.140625
54.034698	223492.59375
58.029598	725989.5
58.033199	157051.203125
59.013599	2306424.0
59.017399	482742.3125
59.019299	86363.828125
74.024803	97193.070312
76.2164	40739.179688
82.0298	45336.570312
84.045197	198851.5
91.832001	35711.089844
98.024902	49787.730469
98.060799	116615.898438
100.039902	149290.09375
100.0466	53530.671875
100.0765	1113404.0
100.084503	129078.601562
102.055702	4956657.0
102.064201	523788.6875
102.068199	195992.796875
109.999496	39101.71875
126.055603	367560.3125
128.035095	5622181.0
128.046997	455898.40625
128.0522	157417.203125
144.066406	1893335.0
144.080307	132079.203125
146.045807	565629.5
159.955399	41853.078125
170.045807	1521096.0
170.0634	82126.257812
174.557404	40605.699219
188.056305	2171365.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125345
PEPMASS=188.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-DL-glutamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125345
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125345
SCANS=5734
52.4091	38363.699219
59.013599	228049.703125
71.331497	41501.96875
72.412399	42883.289062
73.458199	42879.121094
82.512901	38571.730469
102.055702	327471.40625
108.534203	38232.710938
126.056297	84062.382812
128.035095	14064480.0
128.046997	1050556.0
128.052094	455970.8125
144.066406	1676981.0
144.080399	121945.796875
146.0457	159363.203125
146.057297	48350.21875
170.045807	16244510.0
170.063599	844018.875
170.071106	522319.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125346
PEPMASS=188.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-DL-glutamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125346
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125346
SCANS=5735
59.013699	261091.90625
77.882301	40826.351562
102.055801	323676.0
107.696701	43141.890625
126.056396	85995.15625
128.035202	14053310.0
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128.052094	447225.1875
144.066498	1759024.0
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170.045898	15886030.0
170.063705	865493.625
170.071304	519565.0
202.101395	335.869995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125347
PEPMASS=188.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-DL-glutamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125347
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125347
SCANS=5736
59.013599	171467.703125
85.610901	42524.050781
102.055702	346008.59375
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128.035095	13509220.0
128.046997	989691.3125
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138.620407	46119.640625
144.066498	1687665.0
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170.045898	15763360.0
170.063797	808272.8125
170.071198	507766.1875
173.499603	89675.273438
202.101501	265.970001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125348
PEPMASS=188.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-DL-glutamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125348
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125348
SCANS=5737
54.560902	37140.75
59.013599	167895.90625
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60.742599	45117.410156
102.055801	298048.5
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128.046997	861998.625
128.052002	387931.40625
144.066406	1479684.0
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170.045807	13464510.0
170.063705	677397.3125
170.071106	414291.40625
202.101303	242.330002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125349
PEPMASS=188.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-DL-glutamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
INCHIAUX=RFMMMVDNIPUKGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125349
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125349
SCANS=5738
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119.1054	43625.179688
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144.066406	1403825.0
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170.045898	14147910.0
170.063797	737722.3125
170.071198	442550.90625
202.101105	271.040009
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125350
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orange II - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125350
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125350
SCANS=5739
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156.622498	256432.296875
156.995697	997504.125
157.053207	711250.3125
169.991699	2388123.0
170.999496	101445904.0
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188.834595	291679.09375
202.101196	188.429993
215.350494	288892.59375
219.082001	796324.375
247.087708	1417495.0
327.044708	43283120.0
327.111694	1140840.0
327.626801	253807.296875
328.048187	757135.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125351
PEPMASS=327.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orange II - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125351
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125351
SCANS=5740
77.610298	220591.203125
78.035103	396412.90625
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107.037399	12890260.0
107.0466	1177294.0
109.794899	289034.6875
142.042999	406349.3125
155.988495	42528860.0
156.004501	2362183.0
156.010803	1466616.0
156.995605	720749.1875
157.053207	336712.40625
169.991806	1771471.0
170.999603	75927408.0
171.017593	3919918.0
171.025101	2288161.0
173.497894	693145.3125
202.101395	239.380005
219.083099	384314.90625
247.088104	1368520.0
325.055115	359190.1875
327.044708	38685272.0
327.111694	1006283.0
328.048492	543646.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125352
PEPMASS=327.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orange II - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125352
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125352
SCANS=5741
55.556	217827.40625
60.644901	229413.40625
65.011299	283959.40625
78.035301	280902.09375
79.957199	7851206.0
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86.601303	247641.703125
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107.037399	14480570.0
107.046501	1360772.0
155.988495	51405888.0
156.004395	2926491.0
156.010803	1774710.0
156.994995	731834.125
157.009094	276920.3125
157.053802	460919.90625
169.991699	2147302.0
170.999496	87843712.0
171.017502	4672156.0
171.024994	2664711.0
172.004196	383380.8125
202.101807	253.089996
219.082001	652673.125
247.087997	1144479.0
323.071503	272753.59375
327.044495	44958460.0
327.112793	1168414.0
328.049103	473955.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125353
PEPMASS=327.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orange II - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125353
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125353
SCANS=5742
54.997101	257040.0
58.018101	292526.1875
63.962502	341014.1875
78.035103	539797.3125
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106.030098	343647.5
107.037399	14937080.0
107.0466	1424685.0
143.0504	339812.5
154.981003	327666.3125
155.988495	54990560.0
156.004395	3458213.0
156.010895	1816833.0
156.996002	926036.125
157.053696	365027.3125
168.716705	250726.5
169.991592	1807784.0
170.999496	90242336.0
171.017593	4854684.0
171.025101	3098840.0
172.004105	281891.5
219.081406	909748.8125
247.087906	1726291.0
327.044586	36259440.0
327.111786	1039855.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125354
PEPMASS=327.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orange II - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125354
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125354
SCANS=5743
93.034203	1174175.0
99.555801	150463.796875
100.0812	157811.0
107.037399	880854.375
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117.4468	235322.0
142.792999	242556.5
155.988693	6374732.0
156.003998	323302.8125
163.345306	229938.296875
169.991501	1231015.0
170.999405	86281848.0
171.017395	4594471.0
171.025101	2871291.0
172.003906	227736.703125
172.041107	275014.90625
184.701706	286693.40625
202.1017	608.809998
216.079407	268573.90625
219.082001	682502.125
235.076294	761171.3125
247.087708	7083666.0
263.083008	2987566.0
299.039093	895513.875
311.132202	291604.6875
327.0448	103168496.0
327.113403	2728071.0
328.047913	4601890.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125355
PEPMASS=327.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orange II - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125355
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125355
SCANS=5744
89.156303	106272.796875
93.034302	1262001.0
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107.080002	160966.703125
107.139099	120388.296875
111.663101	143193.703125
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120.2799	140138.90625
151.720596	178808.40625
155.988693	6600349.0
156.003998	438884.40625
156.996902	407597.09375
169.991394	1246875.0
170.999405	79335488.0
171.017395	4429696.0
171.025101	2666673.0
179.036301	199893.40625
187.018494	206976.5
193.2836	259407.296875
197.986801	238026.09375
202.101196	498.059998
219.081604	775020.375
235.076294	602022.5
247.087708	6512909.0
263.083099	2734935.0
299.038605	829720.5
300.03479	406150.59375
309.035095	239142.296875
327.044708	110557200.0
327.11319	2874597.0
328.047791	4231197.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125356
PEPMASS=327.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orange II - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125356
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125356
SCANS=5745
89.653297	111676.898438
93.034302	1121086.0
93.461998	142610.5
97.305298	129185.898438
97.900597	135240.703125
101.435501	128398.5
107.037399	916392.0
113.724701	181143.90625
128.050995	183704.5
134.912994	163980.796875
155.988693	6298599.0
156.003998	362691.6875
156.996704	625849.1875
169.991898	1226080.0
170.999405	79171720.0
171.017395	4327140.0
171.025101	2566724.0
172.042099	344182.6875
173.499405	865667.125
174.428101	218775.59375
202.101501	402.190002
202.111206	533131.375
219.080994	856963.125
230.571106	220195.703125
235.076294	636476.375
247.087708	6619511.0
263.082794	2959257.0
299.039093	587149.0
327.044708	106439600.0
327.113098	2784771.0
328.047913	3659355.0
333.469086	265803.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125357
PEPMASS=327.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orange II - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125357
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125357
SCANS=5746
92.118202	148407.796875
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107.0373	893737.1875
116.184998	188359.0
119.5783	177767.296875
155.988693	5903672.0
156.003799	307046.0
156.139893	254869.796875
156.996597	499957.59375
169.991501	1030243.0
170.999405	82390560.0
171.017395	4639339.0
171.025208	2841792.0
172.005493	211954.40625
172.040604	298909.1875
173.4496	237548.296875
202.101501	536.330017
219.081406	766247.8125
235.076904	838960.875
247.087708	7227288.0
255.968399	259784.40625
263.082611	3230489.0
299.037506	633990.125
309.031311	330106.40625
327.044708	102328800.0
327.113007	2751679.0
328.047699	3475581.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125358
PEPMASS=327.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orange II - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125358
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125358
SCANS=5747
89.085297	133289.796875
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142.4552	184471.296875
153.293594	183401.203125
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156.003906	368673.90625
156.997192	268841.09375
169.991806	1098041.0
170.999405	77316736.0
171.017395	4382455.0
171.025101	2591850.0
172.041	239747.5
173.518997	701440.625
202.101196	477.670013
219.081604	751797.875
235.076904	484178.1875
247.087601	6607654.0
253.576904	238008.0
263.082794	2767402.0
263.595886	237648.40625
272.960907	277513.5
299.039398	743535.375
309.035004	312021.90625
327.044708	97207872.0
327.113403	2498916.0
328.047607	3441779.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125359
PEPMASS=327.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orange II - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125359
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125359
SCANS=5748
53.142502	352104.8125
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101.542702	342401.8125
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120.276497	314694.59375
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155.9888	137611808.0
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169.991806	5246397.0
170.383194	614797.3125
170.999496	234105504.0
171.619003	658115.3125
172.002594	2331572.0
172.039398	458910.1875
201.071304	478610.40625
201.287399	1134995.0
202.875107	1146609.0
219.081894	2353808.0
247.087601	4829065.0
263.081604	620757.8125
325.418701	475322.6875
326.038086	460947.8125
327.044495	261100400.0
328.047607	7224481.0
328.68399	533222.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125360
PEPMASS=327.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orange II - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125360
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125360
SCANS=5749
63.962399	920361.0
78.035004	1660940.0
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90.034798	5877167.0
91.7836	588167.875
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103.063599	624548.375
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155.9888	128856704.0
156.994507	2655705.0
157.053894	1043894.0
157.2164	628784.125
169.991898	4940190.0
170.387604	722922.6875
170.999496	234088000.0
172.002396	2352437.0
172.041107	711653.125
201.291794	1389853.0
202.870895	1306672.0
219.081894	2412645.0
247.087494	4799921.0
265.388794	613888.6875
327.044403	312962400.0
328.047913	7635727.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125361
PEPMASS=327.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orange II - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125361
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125361
SCANS=5750
62.845001	885458.375
63.591499	1001736.0
71.0	861424.0
72.237099	848335.375
78.034698	1114505.0
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90.034798	3244465.0
93.034401	24881960.0
97.565201	1012146.0
106.029503	1007607.0
107.037697	28920200.0
107.403397	992799.125
129.190094	1045790.0
129.622299	978904.6875
134.466507	1031349.0
155.9888	98836792.0
156.994904	1489855.0
169.992096	5008263.0
170.999603	171378208.0
172.003006	2311261.0
201.288803	1618882.0
202.873993	1816304.0
219.080795	1917023.0
247.087494	3817217.0
286.677307	1018933.0
327.044586	201573504.0
328.048309	5691528.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125362
PEPMASS=327.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orange II - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125362
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125362
SCANS=5751
58.478901	681158.3125
60.089001	629715.5
63.101398	553790.6875
79.957298	4215142.0
90.034698	1792107.0
93.0345	8164344.0
107.037598	10426850.0
127.122101	769689.625
147.700897	588253.5
155.9888	34126880.0
160.305099	718825.875
169.991898	1367897.0
170.999603	66675260.0
172.001205	820515.625
173.504105	1368682.0
201.070908	1016642.0
201.289597	1696829.0
202.873398	2241139.0
247.087097	1352790.0
327.044586	72047152.0
328.047485	5160240.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125363
PEPMASS=327.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orange II - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125363
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125363
SCANS=5752
79.957298	1362260.0
90.034698	450970.8125
93.034401	2411830.0
107.037598	2580322.0
107.066002	232893.703125
114.694	242749.40625
143.932297	318241.5
155.9888	8761510.0
169.992004	422325.90625
170.999496	17133070.0
172.001999	349306.59375
201.071198	503108.5
201.290207	1125023.0
202.871307	989584.8125
247.087708	447556.8125
326.181793	287784.90625
327.044495	15257290.0
327.18399	443497.90625
328.046295	880685.3125
330.647888	263757.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125364
PEPMASS=327.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orange II - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125364
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125364
SCANS=5753
89.099197	249271.59375
93.0345	8084331.0
96.587502	239737.09375
97.0355	227817.59375
101.557899	244358.296875
106.2491	269084.3125
106.960701	244986.203125
107.037697	4608625.0
119.269096	377373.40625
128.050095	333981.8125
141.437195	328956.0
154.982101	501615.09375
155.988907	30327900.0
156.996597	2204144.0
157.445297	436322.8125
169.991898	6118316.0
170.386002	537293.375
170.999496	389539296.0
171.616501	571957.375
172.040695	1420384.0
172.991592	793273.625
197.987595	521780.5
201.071594	874568.3125
201.292603	1176241.0
202.871597	1025003.0
202.911407	480479.6875
219.081696	4347747.0
220.076797	887925.5
235.075806	3354880.0
247.087494	37135512.0
263.082611	16162850.0
271.04361	594938.875
299.038605	4309694.0
300.033813	1342835.0
309.0336	1416223.0
325.425995	1408779.0
327.044403	892497920.0
328.047302	19076610.0
328.673187	1277157.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125365
PEPMASS=327.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orange II - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125365
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125365
SCANS=5754
93.034401	8931639.0
105.9645	1754722.0
107.037697	3814738.0
142.419403	2317242.0
155.9888	30684280.0
169.992294	6063469.0
170.999603	428068992.0
172.002899	3061329.0
176.758804	2456855.0
201.071594	6753641.0
201.290802	13019620.0
202.871399	11749620.0
219.081696	3635834.0
247.087708	34999928.0
263.083405	16656870.0
299.038391	7618654.0
327.04541	558534784.0
328.048492	33763300.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125366
PEPMASS=327.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orange II - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125366
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125366
SCANS=5755
93.034698	1744593.0
95.402702	966473.5
105.473396	1110004.0
110.988899	1248082.0
114.0158	1067598.0
134.775406	1385930.0
155.988907	7357045.0
170.999603	127228496.0
172.002899	2672127.0
201.072098	3756323.0
201.289902	10385500.0
202.871994	10544830.0
247.087708	11089140.0
263.082489	6123181.0
299.036194	2161605.0
327.045288	150621200.0
328.048798	13983210.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125367
PEPMASS=327.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Orange II - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]
INCHI=InChI=1S/C16H12N2O4S.Na/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22;/h1-10,19H,(H,20,21,22);/q;+1/p-1/b18-17+;
INCHIAUX=CQPFMGBJSMSXLP-ZAGWXBKKSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125367
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125367
SCANS=5756
93.034302	2515246.0
102.625298	207823.296875
107.037498	1660630.0
109.344704	210499.203125
119.820099	257162.203125
120.435799	212122.0
128.050201	319026.0
155.9888	11593170.0
156.997192	814307.875
167.919098	284274.09375
169.991699	2281970.0
170.999603	148867200.0
172.040405	498529.3125
172.440094	268955.1875
172.992493	438015.3125
173.486893	651247.375
201.072205	361621.3125
201.287704	996030.875
202.874603	1098600.0
219.081894	1444919.0
220.078003	360453.8125
235.076797	1022276.0
247.087708	14292320.0
248.287704	319923.1875
263.083008	5864104.0
299.03891	1671410.0
300.033997	467702.40625
309.035004	374577.0
325.421295	451359.1875
326.186798	375507.09375
327.045288	257993792.0
328.048187	31299730.0
328.086395	422936.5
328.686096	485542.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125368
PEPMASS=404.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lisinopril - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125368
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125368
SCANS=5757
55.6805	79200.523438
56.464901	67855.34375
68.050697	104931.601562
71.014198	94932.796875
78.535797	75553.148438
86.0252	89240.359375
91.055099	821358.3125
91.061897	114591.796875
112.040901	94061.0
114.055801	65173580.0
114.065804	5840047.0
114.070198	2399510.0
115.059303	586222.1875
169.349304	76240.382812
173.453796	68737.382812
202.100906	284.75
209.129105	114593.5
224.140701	85576.429688
242.151993	141271.0
259.782288	80191.96875
261.160889	161496.296875
289.156097	568694.375
298.627808	63680.789062
314.078186	76978.382812
386.209198	214841.296875
404.219208	1157688.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125369
PEPMASS=404.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lisinopril - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125369
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125369
SCANS=5758
70.183502	64430.511719
71.014	118590.703125
84.441002	63897.53125
86.024902	122694.101562
91.055099	721639.375
91.061996	149245.90625
114.055801	55310328.0
114.065804	4811974.0
114.070198	2002674.0
115.059402	488556.8125
195.843704	68672.65625
198.424301	87180.21875
209.129303	65986.40625
261.160492	83877.9375
289.156097	439587.6875
386.209503	213402.203125
404.218994	812878.875
410.07431	64947.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125370
PEPMASS=404.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lisinopril - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125370
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125370
SCANS=5759
59.744999	90949.859375
71.014	87157.429688
73.807999	73428.5625
74.972603	70087.976562
91.055099	690958.625
114.055801	54357860.0
114.065804	5042540.0
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115.059402	467508.3125
117.959198	71115.90625
122.348602	77083.820312
173.520096	272467.09375
196.644806	81905.328125
202.101593	267.029999
289.155792	436821.40625
386.214203	168387.59375
404.218994	924946.8125
412.500092	77179.953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125371
PEPMASS=404.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lisinopril - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125371
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125371
SCANS=5760
57.500099	58095.070312
69.686798	55106.628906
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91.055199	589713.125
94.119202	61951.960938
100.889397	63776.519531
114.055901	44819112.0
114.065903	3989747.0
114.070198	1615126.0
115.059303	351680.5
150.285797	61152.25
173.407806	71594.539062
173.495499	108869.5
176.087204	71312.132812
192.7332	61258.628906
202.101807	229.470001
207.263306	63930.871094
289.156494	470638.90625
386.209015	171015.40625
391.476898	67783.039062
404.219208	726688.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125372
PEPMASS=404.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lisinopril - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125372
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125372
SCANS=5761
67.495003	52871.890625
71.014	61449.550781
77.201797	54707.640625
86.024597	92021.296875
86.7089	61522.941406
91.055099	503655.3125
94.0205	53882.929688
114.055801	42909720.0
114.065804	3881694.0
114.070198	1608364.0
115.059303	343428.3125
173.522507	83994.171875
202.101395	218.119995
223.133102	53700.421875
242.152298	82248.867188
245.169006	53098.878906
261.160706	77493.09375
289.156311	328615.09375
386.209503	163694.703125
404.219208	651779.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125373
PEPMASS=404.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lisinopril - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125373
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125373
SCANS=5762
114.045898	27607.369141
114.055801	883932.125
114.065804	85346.5
114.070198	32228.410156
115.059097	12761.740234
115.0672	3851.919922
116.258598	2098.22998
120.661797	2765.189941
141.103607	9032.990234
143.082901	6690.930176
163.076096	8975.740234
179.071899	5592.779785
202.101303	308.619995
217.171402	20832.230469
224.140594	10708.480469
229.133804	3761.659912
236.778107	3619.23999
238.156601	13066.179688
245.165894	80526.671875
250.156494	13854.019531
253.134094	5461.779785
261.161011	113913.398438
261.208893	4929.160156
288.053497	4333.279785
289.155914	8506011.0
289.194214	277590.09375
289.212097	231004.296875
290.15921	260114.09375
342.219299	86225.242188
360.229614	28992.689453
386.209015	3947944.0
387.212311	144178.203125
404.219604	126593.796875
405.2229	329300.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125374
PEPMASS=404.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lisinopril - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125374
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125374
SCANS=5763
106.351799	79445.28125
108.048798	67367.273438
109.638901	60756.941406
114.055901	1249348.0
114.065697	183729.5
138.285599	81626.15625
198.177795	88920.953125
202.101807	683.820007
261.161499	156926.703125
289.156097	14526280.0
289.194092	460883.6875
290.158691	469256.8125
386.209106	10014220.0
386.296997	291641.40625
387.212311	472957.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125375
PEPMASS=404.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lisinopril - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125375
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125375
SCANS=5764
114.055801	920781.375
122.092903	45040.191406
173.519608	171582.5
202.101196	636.309998
261.161285	99150.09375
261.226105	73382.359375
289.156006	10446940.0
289.194397	347253.1875
289.210999	282136.90625
290.158691	301860.6875
386.209198	7741678.0
387.212708	329666.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125376
PEPMASS=404.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lisinopril - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125376
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125376
SCANS=5765
109.438004	33995.691406
114.055801	651671.0
114.065697	119043.796875
121.353104	40357.269531
136.716095	41945.140625
154.704407	53111.148438
202.101898	778.830017
210.398499	48889.929688
261.163208	84113.453125
289.156006	8288075.0
289.194092	270383.3125
289.212494	211716.5
290.160187	213064.09375
386.209106	5939563.0
387.212891	233339.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125377
PEPMASS=404.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lisinopril - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125377
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125377
SCANS=5766
114.055801	522904.5
114.065903	50728.261719
115.0597	7077.649902
141.1017	6277.359863
174.4095	7439.609863
202.101105	559.969971
217.173096	8199.410156
242.734497	7582.259766
245.166306	43345.679688
261.161285	72667.40625
289.156006	5474781.0
289.194397	172872.90625
289.212097	151294.203125
290.15921	169082.203125
342.2211	16769.820312
360.230713	28547.660156
386.209106	3679896.0
387.166199	11202.870117
387.212097	150309.796875
405.2229	139790.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125378
PEPMASS=404.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lisinopril - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125378
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125378
SCANS=5767
110.144203	2334.48999
114.022797	2774.810059
114.055901	77726.03125
114.090599	2542.429932
115.058998	3844.02002
118.7659	3071.399902
129.948593	3289.300049
201.071793	6719.319824
201.291107	19056.390625
202.871506	19229.529297
242.571304	3602.550049
245.167297	6340.589844
261.162201	6448.220215
281.007111	4111.319824
289.156311	827304.625
290.159698	61733.058594
384.435608	4210.779785
386.210205	303554.09375
387.212189	30645.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125379
PEPMASS=404.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lisinopril - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125379
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125379
SCANS=5768
114.056099	86524.726562
115.0597	4500.660156
173.486298	4871.319824
201.070999	7960.279785
201.2901	17126.580078
202.872299	15096.540039
245.165695	5291.77002
251.934204	3816.100098
261.161987	8598.0
289.155914	944048.8125
290.158997	69229.5625
301.01001	6911.77002
321.014313	5327.009766
360.2276	5358.740234
386.208893	656620.8125
387.211914	82307.773438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125380
PEPMASS=404.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lisinopril - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125380
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125380
SCANS=5769
114.055901	70741.671875
115.0597	5432.540039
201.070999	11356.040039
201.291794	12364.910156
202.870193	13421.980469
261.160614	6038.200195
289.156311	781169.6875
290.15921	60269.371094
386.210205	486335.90625
387.213287	48267.011719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125381
PEPMASS=404.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lisinopril - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125381
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125381
SCANS=5770
114.056099	70620.492188
141.233307	3562.389893
201.071198	7691.240234
201.290405	17864.730469
202.871201	18342.900391
228.365799	3818.469971
261.160492	5076.290039
288.248108	4534.669922
289.155914	748653.375
290.159088	52750.5
301.010315	6999.680176
321.015594	5517.100098
386.208893	435099.0
387.211792	46698.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125382
PEPMASS=404.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lisinopril - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O
INCHI=InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
INCHIAUX=RLAWWYSOJDYHDC-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125382
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125382
SCANS=5771
109.517403	2669.26001
114.055901	76589.789062
132.819305	2670.340088
155.419006	3222.0
173.488602	3602.110107
201.072006	6726.189941
201.290298	7907.209961
202.871399	9375.639648
241.490799	4357.600098
281.003601	5447.160156
289.156311	772439.875
290.159698	54569.78125
301.010498	5392.109863
321.016998	6869.209961
386.210205	287614.0
387.213806	27575.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125383
PEPMASS=387.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cetirizine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125383
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125383
SCANS=5772
51.6003	133025.59375
53.780701	94581.90625
58.006001	237565.296875
61.515499	93484.046875
68.9515	96862.132812
69.152199	96463.171875
72.992897	463546.8125
75.008499	3930135.0
75.013901	652875.125
100.471603	94330.046875
101.024101	619380.625
108.024902	109152.601562
127.279198	92713.882812
185.092697	284323.3125
199.031693	142260.296875
202.544205	100350.601562
238.776794	106134.601562
287.133209	112180.601562
341.951904	98333.0
387.148407	8457103.0
388.151306	322475.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125384
PEPMASS=387.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cetirizine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125384
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125384
SCANS=5773
55.069302	89912.40625
58.006001	190446.796875
58.537102	78070.132812
70.7416	79224.023438
72.992897	389820.3125
75.008499	3104876.0
75.013901	452054.8125
95.105301	77179.171875
101.0242	390178.3125
104.092201	82509.3125
125.3489	91278.34375
130.050995	123068.703125
178.338806	86090.476562
185.092896	259979.09375
202.101303	217.419998
359.121796	92320.75
387.148407	6652360.0
388.153107	110583.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125385
PEPMASS=387.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cetirizine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125385
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125385
SCANS=5774
53.061501	69988.523438
58.005798	312767.8125
72.992798	466177.90625
75.008499	4023602.0
75.013901	643755.8125
79.949699	81853.40625
90.967796	87805.90625
101.0242	533933.1875
130.050903	84664.882812
159.113602	72202.757812
185.092697	345877.40625
199.031998	95068.640625
201.048203	77294.59375
202.101593	298.980011
387.148193	7442201.0
387.235504	212500.90625
388.151001	107324.703125
390.868805	71034.84375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125386
PEPMASS=387.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cetirizine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125386
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125386
SCANS=5775
58.005901	273214.0
58.008801	84846.109375
66.576103	87018.71875
72.992897	476662.8125
74.003197	77524.890625
75.008499	4193891.0
75.013901	672063.6875
101.024101	645787.6875
104.119598	91185.09375
130.051102	109943.796875
185.093002	309206.1875
199.032501	111012.101562
202.1017	412.399994
387.148407	8323606.0
388.152313	284249.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125387
PEPMASS=387.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cetirizine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125387
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125387
SCANS=5776
57.205898	95522.921875
58.005798	265612.5
72.992897	359184.0
75.008499	3314622.0
75.013901	502438.90625
101.0242	467163.6875
113.017601	88833.726562
130.052094	107357.203125
141.270004	96889.257812
147.195602	111284.898438
185.094406	174731.40625
345.330505	103642.703125
387.148499	6790071.0
388.153595	223133.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125388
PEPMASS=387.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cetirizine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125388
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125388
SCANS=5777
57.034599	14287.459961
58.005901	308282.8125
68.050598	15720.830078
70.818497	8379.75
71.029602	8014.180176
72.992996	441680.40625
74.000801	27180.119141
74.829498	8788.669922
75.008598	3459779.0
76.012001	31753.099609
88.016602	12411.849609
100.076698	19890.060547
101.0243	474337.59375
111.000801	55122.519531
114.019798	13588.129883
118.052101	8169.029785
130.050995	114801.296875
131.071701	21955.960938
146.083893	16509.269531
148.442307	8660.969727
173.093597	15098.780273
185.093002	193708.796875
199.032104	79345.320312
201.047897	57445.78125
201.068405	12177.839844
201.2892	38599.140625
202.873001	32436.839844
202.9935	14178.69043
222.998093	17982.019531
228.057999	28313.029297
243.004807	17407.119141
263.008698	8701.929688
333.674713	9001.44043
385.05661	10828.469727
387.14859	3773598.0
388.151794	304984.0
389.2565	13199.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125389
PEPMASS=387.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cetirizine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125389
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125389
SCANS=5778
57.034401	12266.459961
58.002701	16351.049805
58.005901	315050.40625
59.013802	10503.549805
66.966003	8912.259766
68.050499	22732.560547
72.992996	502795.1875
74.000801	27243.279297
75.008598	4226467.0
76.012001	35578.441406
88.016502	17162.179688
88.654099	9244.75
100.0765	28058.019531
100.907799	8643.820312
101.0242	565667.125
102.027802	12086.570312
111.000603	71150.351562
114.0196	23826.119141
118.051201	19471.480469
128.298706	7974.52002
128.311295	10520.389648
130.050995	136308.59375
131.071304	13470.410156
142.051804	12884.639648
146.082108	19944.410156
162.218796	8169.919922
163.055801	9257.419922
173.092804	27770.029297
184.084503	10323.240234
185.092896	259412.59375
186.099899	14037.089844
199.032196	104637.398438
201.047806	80864.578125
201.069305	14233.240234
201.287094	12723.25
202.875	11730.75
202.992493	19538.849609
216.988998	10408.980469
222.998398	23986.150391
228.058395	37438.898438
229.851593	8449.540039
240.755707	7798.350098
243.004593	11475.709961
246.465393	8992.94043
387.14859	3421247.0
388.151489	264487.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125390
PEPMASS=387.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cetirizine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125390
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125390
SCANS=5779
57.034599	18992.619141
58.005901	291187.40625
59.013901	11050.879883
61.9883	13679.469727
68.050499	22959.560547
72.992996	438743.1875
74.000801	30060.960938
75.008598	3933365.0
76.012001	32875.320312
77.500099	8198.849609
88.016701	9783.679688
100.076599	25248.039062
101.0243	510421.8125
111.000801	68939.929688
114.019798	16339.070312
118.050697	8281.55957
118.065804	11821.30957
130.040894	14350.839844
130.050995	151889.90625
131.071396	25226.050781
142.050903	14769.200195
146.082504	20979.460938
163.055405	12979.490234
173.092102	16460.099609
173.485504	11468.200195
185.093002	243002.5
192.081207	11056.540039
199.031998	101908.898438
201.047806	73082.867188
202.992004	10981.950195
222.998199	27669.630859
227.492493	9503.679688
228.058304	32863.671875
243.005493	10252.639648
350.135712	9040.910156
387.148712	3677589.0
388.151886	292806.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125391
PEPMASS=387.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cetirizine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125391
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125391
SCANS=5780
54.219601	8972.929688
57.0345	13036.44043
58.005901	291178.90625
59.48	7806.560059
61.988499	16898.070312
62.053398	7515.77002
68.050499	24460.029297
69.911903	7836.209961
69.940399	9306.330078
72.992996	470175.6875
74.0009	26907.419922
75.008598	3861438.0
75.187599	7816.160156
76.012001	27204.880859
88.016602	13362.469727
100.076599	29996.029297
101.0243	551378.3125
102.027702	10031.889648
110.492897	8399.179688
111.000603	64056.078125
114.019699	16052.269531
118.050903	8858.19043
118.0662	12639.830078
130.040894	12147.679688
130.050995	142027.90625
131.070999	25521.160156
142.052704	9403.230469
144.066895	11314.200195
146.082306	30051.400391
148.977997	8814.0
148.992905	8491.5
155.436707	8387.230469
173.092804	23260.730469
185.093002	234641.40625
199.032196	104005.898438
201.047699	71824.132812
201.069504	12892.709961
201.290604	29413.130859
202.871506	27093.210938
202.993195	17464.390625
216.989105	16318.679688
222.999298	20374.720703
228.057907	36575.359375
243.005005	19260.660156
258.698303	8640.820312
263.010193	8327.080078
267.897888	8840.049805
274.699097	9554.44043
386.727295	9717.889648
387.148499	3572494.0
388.151489	294973.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125392
PEPMASS=387.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cetirizine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O
INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125392
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125392
SCANS=5781
55.029202	7725.009766
56.998199	9147.070312
58.005901	234164.90625
68.050697	16604.919922
72.992996	364872.8125
74.0009	29269.080078
75.008698	3184089.0
76.0121	22309.070312
88.016602	15071.150391
100.076698	17498.529297
101.0243	423760.1875
111.0009	51077.820312
114.020203	9082.709961
130.050903	112817.398438
131.071198	24842.189453
142.052002	11572.019531
146.082596	19690.230469
166.570007	8634.240234
173.500793	12889.919922
184.085205	8915.200195
185.093002	195028.40625
186.097794	13982.889648
199.031998	92379.140625
201.047699	60387.320312
201.070099	16391.990234
201.292892	25944.0
202.869598	28643.599609
202.993805	19570.210938
205.287292	8895.830078
222.997803	23986.630859
228.0578	19985.039062
232.408905	9779.830078
243.003998	16191.360352
244.009506	10208.69043
263.011505	13234.019531
275.376709	8106.629883
284.985809	8044.779785
296.138794	8604.5
387.148285	3634104.0
388.151398	333950.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125393
PEPMASS=126.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methylcytosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc([nH]c1=N)O
INCHI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125393
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125393
SCANS=5782
54.033699	3996573.0
54.036999	808430.375
56.049301	3817475.0
56.052799	762232.8125
56.0546	128766.101562
66.033897	89654.210938
69.008301	91131.21875
71.023804	532388.375
74.848999	81554.132812
75.026299	95130.40625
81.044502	4299829.0
81.050499	563100.3125
82.028503	2278361.0
82.0345	313809.5
83.060097	5575728.0
83.066299	665448.875
83.069397	228898.0
93.036499	289529.8125
93.042503	89487.84375
108.055397	4341789.0
108.064301	354377.5
109.039398	12205070.0
109.048798	1058471.0
109.052696	378792.59375
126.066002	65835440.0
126.077499	4520795.0
126.082397	2336172.0
127.049896	247527.90625
161.138901	81493.3125
161.516907	80818.84375
187.432007	94304.523438
188.046494	83932.8125
202.101105	419.540009
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125394
PEPMASS=126.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methylcytosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc([nH]c1=N)O
INCHI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125394
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125394
SCANS=5783
54.0336	3756172.0
54.0369	715154.375
56.049301	3843715.0
56.052799	724479.375
67.041496	149341.90625
71.023697	689579.8125
75.026001	198409.296875
77.994301	109525.898438
81.044403	4664100.0
81.050499	570766.875
82.028397	2092641.0
82.034401	240763.5
83.060097	5990641.0
83.066299	710350.875
93.036903	268411.59375
98.175697	104713.101562
108.055298	5185362.0
108.064201	411207.5
109.039299	13644590.0
109.048698	1106096.0
109.052498	439730.8125
126.065903	69382208.0
126.0774	4381614.0
126.082298	2534883.0
127.050301	307318.0
146.601807	105006.796875
159.646805	113259.898438
172.775497	142246.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125395
PEPMASS=126.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methylcytosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc([nH]c1=N)O
INCHI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125395
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125395
SCANS=5784
52.7747	100484.0
54.0336	3993115.0
54.0369	707938.0
54.038502	174179.203125
56.049198	3356590.0
56.052799	526135.375
61.652302	98909.789062
69.008301	116583.296875
71.023598	400566.5
81.044296	4287870.0
81.0504	489094.1875
82.028397	1901462.0
82.034401	203047.0
82.381699	104357.296875
83.059998	4823338.0
83.066299	528920.1875
84.253601	111387.796875
89.7286	108803.398438
93.036697	188901.296875
102.114799	110489.703125
108.055199	3682824.0
108.064102	266290.40625
109.0392	10529350.0
109.048599	769594.6875
109.052803	311533.1875
111.931999	138656.203125
114.239799	102624.0
126.065903	57328472.0
126.077301	3348145.0
126.0821	2039310.0
127.0504	192570.203125
173.476807	282357.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125396
PEPMASS=126.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methylcytosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc([nH]c1=N)O
INCHI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125396
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125396
SCANS=5785
54.0336	3193086.0
54.0369	581113.375
56.049301	3397586.0
56.0527	626152.3125
67.041496	136106.796875
71.023697	461556.3125
71.028503	147927.09375
81.044403	3710753.0
81.0504	435892.59375
82.028503	1722585.0
82.034401	210590.09375
83.060097	4525415.0
83.066299	540188.3125
93.036201	349237.09375
93.042397	111449.601562
108.055298	3654467.0
108.064201	287384.90625
109.039299	9856400.0
109.048698	802190.625
109.052902	302324.1875
126.066002	44711060.0
126.0774	2800052.0
126.082298	1567928.0
127.050598	212067.09375
138.053802	103707.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125397
PEPMASS=126.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methylcytosine - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc([nH]c1=N)O
INCHI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125397
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125397
SCANS=5786
54.0336	2070740.0
54.0369	398243.8125
56.049301	2145778.0
56.052799	401735.5
66.975601	79128.632812
71.023697	342943.0
75.026001	176138.296875
81.044403	2455092.0
81.050301	280566.8125
82.028397	1116088.0
82.034401	142724.09375
83.060097	3374435.0
83.066299	391428.59375
93.036301	308143.59375
103.399399	68641.03125
108.055298	2460100.0
108.064201	252348.203125
109.039299	7243359.0
109.048698	579354.6875
109.052902	228215.703125
126.065903	36915020.0
126.0774	2253542.0
126.082199	1315383.0
127.050003	147203.703125
129.328598	83385.1875
148.890793	81752.6875
173.496994	134894.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125398
PEPMASS=124.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-Methylcytosine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cnc([nH]c1=N)O
INCHI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)
INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125398
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125398
SCANS=5787
64.8069	5107.569824
79.618301	4480.689941
81.045403	522235.6875
97.059303	4358.009766
164.077805	4602.299805
169.597198	4816.149902
201.070908	6893.509766
201.290604	12381.990234
202.871307	17328.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125399
PEPMASS=119.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Purine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(nc[nH]2)ncn1
INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125399
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125399
SCANS=5788
50.003399	61393.691406
50.006199	20834.130859
52.929699	7437.589844
59.616199	7731.609863
64.0065	74691.34375
65.010002	42249.46875
65.014297	1087001.0
65.0186	190559.703125
65.020699	39341.328125
66.009804	10849.669922
66.32	6941.689941
67.0299	241353.09375
67.0345	41903.640625
68.0252	108686.398438
68.029701	19659.960938
77.014999	9059.419922
90.009499	177584.90625
90.016602	19587.580078
92.017998	34831.871094
92.0252	1072315.0
92.032501	117739.5
92.035698	39935.691406
101.9245	11250.669922
117.0214	9896.980469
117.424599	8200.30957
118.926399	10493.200195
119.036102	11071650.0
119.046799	859054.875
119.0513	362388.1875
138.581299	8862.730469
166.100494	8861.620117
175.862793	10037.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125400
PEPMASS=119.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Purine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(nc[nH]2)ncn1
INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125400
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125400
SCANS=5789
50.003399	50342.988281
50.006199	17676.890625
64.0065	70107.226562
65.014297	960745.375
65.0186	174002.796875
65.020798	37862.339844
66.009903	8804.55957
66.394699	9084.299805
67.0299	197154.0
67.0345	37261.328125
68.0252	107441.101562
68.0298	18126.519531
73.401299	8758.240234
90.009499	147510.40625
90.016602	20722.509766
92.0252	982299.375
92.032402	112988.796875
92.035797	41169.949219
101.924202	23112.080078
118.926804	15719.080078
119.036102	10054140.0
119.046799	810252.5
119.0513	338912.1875
177.419205	7714.799805
205.180405	8180.569824
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125401
PEPMASS=119.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Purine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(nc[nH]2)ncn1
INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125401
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125401
SCANS=5790
50.0033	45442.449219
50.006199	17230.849609
53.680901	7679.330078
64.0065	62045.96875
65.010002	31813.369141
65.014198	903615.8125
65.0186	151253.40625
65.020699	33144.03125
66.009804	12099.150391
67.0299	221920.203125
67.0345	31679.980469
68.0252	99476.242188
68.029602	16909.189453
75.5466	8084.819824
79.072998	9575.799805
84.161003	8155.259766
90.009499	163447.09375
90.016296	11879.05957
92.025101	930323.875
92.032402	101353.796875
92.035698	37719.71875
101.924202	15144.839844
118.813599	7667.129883
118.925903	17467.390625
119.036102	9964296.0
119.046799	758687.5
119.051201	325889.8125
166.118607	8973.030273
170.454605	8052.200195
173.519104	19342.310547
185.705399	8399.459961
191.635406	8866.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125402
PEPMASS=119.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Purine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(nc[nH]2)ncn1
INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125402
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125402
SCANS=5791
50.003399	51884.878906
50.006302	18457.289062
64.006401	65640.648438
64.010498	18439.419922
65.014198	972689.6875
65.0186	170448.59375
65.020699	35418.308594
66.009697	9701.349609
67.0299	215799.5
67.0345	34509.25
68.0252	97964.210938
68.029701	13407.669922
90.009499	139902.796875
90.016296	14113.480469
92.025101	950454.625
92.032402	107491.398438
92.035698	40193.238281
101.9245	14982.080078
119.036102	10077400.0
119.0467	783994.375
119.051201	347557.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125403
PEPMASS=119.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Purine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c2c(nc[nH]2)ncn1
INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125403
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125403
SCANS=5792
50.003399	61450.601562
50.006302	14744.790039
52.984299	7249.439941
53.474201	7765.140137
62.085999	8674.179688
64.0065	76278.679688
64.721802	8409.860352
65.014297	968619.3125
65.0186	173266.0
65.020699	36956.128906
65.936798	7806.540039
66.009804	7983.879883
67.0299	237988.09375
67.0345	42213.699219
68.0252	90093.679688
68.029701	14825.120117
70.172699	7521.709961
85.583801	7912.939941
90.009499	153603.203125
92.0252	1029245.0
92.032501	118088.398438
92.035797	37600.25
96.629997	10162.769531
98.421402	8527.929688
101.924103	20753.599609
109.232697	7606.379883
117.021004	10812.820312
118.9263	8060.680176
119.036102	9975332.0
119.046799	791131.5
119.0513	322250.3125
122.982399	7681.509766
166.447205	10096.230469
173.199493	8718.030273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125404
PEPMASS=131.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-Ornithine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CN
INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
INCHIAUX=AHLPHDHHMVZTML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125404
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125404
SCANS=5793
85.065598	56711.210938
87.045403	3651.560059
131.071396	52053.738281
131.082504	116064.703125
131.094498	10102.389648
202.101593	229.699997
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125405
PEPMASS=131.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-Ornithine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CN
INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
INCHIAUX=AHLPHDHHMVZTML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125405
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125405
SCANS=5794
65.733704	3822.379883
85.065598	52982.910156
85.071899	7027.200195
131.071396	52083.199219
131.082596	90169.476562
131.094696	7515.810059
186.717194	3285.850098
202.101593	250.039993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125406
PEPMASS=131.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-Ornithine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CN
INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
INCHIAUX=AHLPHDHHMVZTML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125406
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125406
SCANS=5795
51.531601	3451.370117
56.065899	3439.969971
63.151402	3421.97998
67.261703	3234.709961
74.629898	3251.639893
83.061096	40434.140625
85.065498	75384.601562
85.072098	4685.859863
85.076698	47063.800781
87.699699	3687.080078
113.071899	85871.773438
114.055603	15483.269531
131.082596	6777.959961
201.071106	8967.790039
201.288895	15475.179688
202.873505	15074.870117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125407
PEPMASS=138.98
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphonoacetate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)P(=O)(O)O
INCHI=InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
INCHIAUX=XUYJLQHKOGNDPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125407
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125407
SCANS=5796
62.963902	71693.75
63.059399	6929.75
65.255203	7215.129883
76.974098	22307.289062
76.9795	665146.875
76.9851	95272.226562
76.987801	22518.849609
78.953102	365444.09375
78.958702	10461480.0
78.9646	1477377.0
78.9673	376794.09375
79.966499	52339.648438
94.982498	104416.703125
94.989998	3139779.0
94.997704	341224.3125
95.001099	116405.101562
96.970001	13682.169922
97.167397	7445.47998
120.969299	118094.601562
138.979996	1216008.0
138.993301	78103.460938
138.998993	40472.160156
165.941696	7350.790039
173.519394	13471.44043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125408
PEPMASS=138.98
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphonoacetate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)P(=O)(O)O
INCHI=InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
INCHIAUX=XUYJLQHKOGNDPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125408
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125408
SCANS=5797
56.0821	11236.719727
62.963902	85857.382812
76.974098	37480.390625
76.979599	1052515.0
76.985199	148926.203125
76.9879	34610.0
78.953102	553483.3125
78.958801	15837880.0
78.9646	2234125.0
78.9674	577314.875
79.966599	88673.796875
83.944901	10078.980469
94.982597	171263.296875
94.990097	5236236.0
94.997704	563191.625
95.001099	193467.0
96.970001	12183.30957
108.765297	10780.900391
120.969398	192667.703125
138.979996	1975648.0
138.993195	123701.296875
138.998993	70869.703125
146.302307	10954.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125409
PEPMASS=138.98
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphonoacetate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)P(=O)(O)O
INCHI=InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
INCHIAUX=XUYJLQHKOGNDPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125409
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125409
SCANS=5798
55.214699	19339.599609
59.871101	19233.470703
62.963902	140686.90625
67.076698	18303.419922
76.974098	55050.699219
76.979599	1588070.0
76.985199	230348.40625
78.953102	832283.125
78.958801	22788090.0
78.9646	3204451.0
78.9674	808763.8125
79.966599	118947.5
94.982597	226581.59375
94.990097	6724323.0
94.997704	715506.8125
95.001099	263592.3125
96.970001	29558.789062
120.969398	250830.296875
134.915894	19277.699219
138.979996	2594059.0
138.993301	165813.703125
138.999207	92515.09375
173.498001	36273.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125410
PEPMASS=138.98
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphonoacetate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)P(=O)(O)O
INCHI=InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
INCHIAUX=XUYJLQHKOGNDPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125410
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125410
SCANS=5799
52.108799	23343.230469
53.034401	25126.150391
62.963902	146378.0
68.707397	28235.609375
68.868103	25978.080078
76.9795	1562266.0
76.985199	229158.0
78.953102	785110.8125
78.958801	24231510.0
78.9646	3398196.0
78.9674	929140.125
79.966599	143268.0
94.836998	28165.400391
94.990097	7531837.0
94.997597	819313.8125
95.001099	309249.1875
120.969299	282499.59375
126.711899	27172.939453
132.380493	23917.929688
138.979996	2976874.0
138.993301	197537.0
138.998901	90647.023438
144.876404	28374.070312
173.495697	58923.800781
177.823593	24099.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125411
PEPMASS=138.98
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphonoacetate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)P(=O)(O)O
INCHI=InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
INCHIAUX=XUYJLQHKOGNDPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125411
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125411
SCANS=5800
62.963902	56610.160156
75.371201	8839.55957
76.979599	720361.625
76.985199	103744.5
76.9879	23170.029297
78.953102	374477.8125
78.958801	10898660.0
78.9646	1527381.0
78.9674	402957.1875
79.966599	50466.78125
80.0588	8390.929688
94.982498	108770.203125
94.990097	3312482.0
94.997704	357718.3125
95.001099	124015.203125
101.4702	7565.609863
120.969398	130746.703125
127.496201	9401.759766
138.980103	1345308.0
138.993393	85834.171875
138.999207	44899.449219
146.614395	8157.399902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125412
PEPMASS=138.98
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphonoacetate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)P(=O)(O)O
INCHI=InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
INCHIAUX=XUYJLQHKOGNDPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125412
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125412
SCANS=5801
53.749901	7282.919922
55.3218	7526.100098
65.523499	7037.52002
76.979599	109687.5
76.985001	13573.120117
78.958801	297446.8125
78.9646	43021.898438
89.049698	6995.009766
94.990097	2185784.0
94.997704	247116.0
95.001198	84013.992188
96.969398	69423.953125
103.223396	7931.509766
120.969398	929259.8125
120.9804	75443.351562
120.985001	30405.640625
132.979599	8478.549805
175.321899	6831.790039
179.683807	7944.600098
202.101593	299.279999
205.191605	7684.399902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125413
PEPMASS=138.98
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phosphonoacetate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)P(=O)(O)O
INCHI=InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
INCHIAUX=XUYJLQHKOGNDPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125413
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125413
SCANS=5802
70.644402	6165.290039
76.9795	31724.0
78.958801	107787.101562
78.9646	16304.320312
94.839897	5816.950195
94.982498	29690.990234
94.990097	876951.625
94.997803	101103.796875
95.001198	27654.570312
96.969299	27126.039062
114.977898	6198.830078
115.957802	5415.689941
120.969398	359671.5
120.9804	30240.820312
139.051102	6059.129883
142.349396	6134.040039
161.828201	5863.720215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125414
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Mandelic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125414
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125414
SCANS=5803
55.806702	51118.839844
65.911301	59832.140625
85.6092	63905.550781
107.050102	11493880.0
107.059196	1022634.0
107.063103	435010.1875
109.705101	56612.140625
121.0298	59286.679688
125.060402	165636.59375
133.320602	54589.730469
136.412399	57435.828125
151.039902	9989369.0
151.055206	553242.125
151.061096	334444.59375
183.850998	55229.578125
202.101501	231.809998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125415
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Mandelic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125415
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125415
SCANS=5804
54.059601	211126.296875
80.438301	194203.703125
102.123199	191903.296875
103.9291	208241.703125
107.050102	14071550.0
107.059196	1169312.0
121.155502	216462.203125
122.342499	201387.203125
125.060699	306944.1875
151.039902	12308290.0
151.055099	570846.3125
173.518005	333676.59375
187.469604	202870.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125416
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Mandelic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125416
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125416
SCANS=5805
89.519203	306911.90625
107.050102	13748080.0
107.059196	1141678.0
125.060898	326776.09375
151.039902	12841860.0
202.1017	251.850006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125417
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Mandelic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125417
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125417
SCANS=5806
70.361801	238829.59375
107.050102	10900660.0
107.058899	826056.625
140.792603	248804.5
150.323593	258849.296875
151.039902	9533736.0
151.061996	379210.09375
152.3862	247774.59375
167.603897	322763.8125
202.101593	232.850006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125418
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Mandelic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125418
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125418
SCANS=5807
61.729801	272770.0
75.417503	237877.40625
88.315903	234581.5
107.050003	6062607.0
107.058899	590461.8125
151.039902	5684969.0
155.344803	248428.90625
177.0495	229310.59375
189.162094	260440.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125419
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Mandelic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125419
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125419
SCANS=5808
52.480701	26443.179688
54.501301	26856.240234
78.217598	32675.490234
107.050102	8328968.0
107.059196	786192.3125
107.063103	276487.40625
124.597099	28339.470703
125.061096	63318.929688
140.868103	30891.919922
202.1017	459.109985
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125420
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Mandelic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125420
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125420
SCANS=5809
55.0144	50483.558594
67.570396	58095.128906
69.748199	52512.300781
90.179604	53396.628906
92.1092	50763.449219
107.050102	2624399.0
107.059196	224395.796875
119.209099	49663.140625
202.102097	354.390015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125421
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Mandelic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125421
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125421
SCANS=5810
76.956497	18600.529297
107.050102	572223.6875
107.059097	49336.109375
113.851799	14972.070312
123.233002	13101.19043
172.832199	13413.610352
173.5186	39734.871094
202.101593	464.690002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125422
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Mandelic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125422
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125422
SCANS=5811
54.5093	8798.030273
60.206799	8023.140137
82.978798	9123.469727
92.026299	12320.709961
102.9282	10395.139648
107.050301	765556.8125
108.022003	10861.610352
125.0606	18798.029297
136.016495	56556.96875
151.0401	458642.09375
173.485596	22429.019531
201.070496	16652.910156
201.289902	23965.650391
202.872101	24867.550781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125423
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Mandelic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125423
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125423
SCANS=5812
56.6534	9017.870117
59.661301	8959.400391
80.857803	10585.209961
107.050201	782606.875
108.0215	15150.410156
127.727203	9374.549805
130.731201	9662.820312
136.016495	71508.21875
151.0401	462050.6875
183.770004	9835.450195
201.070694	21448.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125424
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Mandelic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125424
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125424
SCANS=5813
79.907501	9589.629883
92.026497	14951.580078
107.050201	751758.625
125.061203	15738.099609
136.016403	59940.949219
151.039993	444862.8125
169.775299	12445.820312
201.071198	20305.570312
201.287399	20853.900391
202.875107	22201.060547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125425
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Mandelic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125425
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125425
SCANS=5814
54.1619	9873.900391
59.971802	11000.820312
66.704597	10125.280273
69.293701	10336.299805
70.163101	9181.05957
80.896599	9340.990234
94.376297	10034.889648
104.524696	9960.769531
107.050201	768493.6875
125.060699	19032.269531
136.016403	72392.34375
136.8461	9143.230469
151.0401	462218.5
201.070404	18396.179688
201.286697	36463.191406
202.875107	36113.761719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125426
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Mandelic Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125426
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125426
SCANS=5815
71.204201	8749.849609
98.451797	9278.009766
107.050301	681796.375
108.021698	12669.790039
128.496994	9287.459961
136.016693	53106.601562
151.0401	439770.59375
173.486099	19495.439453
201.071304	19316.009766
201.286896	36629.78125
202.876007	40306.570312
203.107407	9885.860352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125427
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Mandelic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125427
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125427
SCANS=5816
56.480999	340567.09375
83.9114	475046.3125
86.389099	378497.1875
107.050003	133350096.0
114.0756	443569.5
125.0606	1423433.0
137.9832	426405.3125
201.071793	744133.625
202.879501	514878.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125428
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Mandelic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125428
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125428
SCANS=5817
65.440598	402740.59375
67.874298	439712.09375
107.050301	134103200.0
113.563004	420651.59375
125.060898	1504067.0
149.656006	440983.3125
201.071304	680433.3125
201.292206	1158608.0
202.870102	1162228.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125429
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Mandelic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125429
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125429
SCANS=5818
54.7276	363422.8125
69.4879	398137.0
107.050102	111114800.0
112.279701	416496.40625
121.029099	391417.8125
125.0606	984951.3125
201.071106	988778.8125
201.290298	2722765.0
202.871902	2805410.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125430
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Mandelic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125430
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125430
SCANS=5819
55.554401	315035.59375
56.227699	307992.6875
67.976799	362821.8125
79.475502	425709.0
83.278099	372189.40625
107.050201	117280000.0
119.133202	426125.3125
121.028801	469282.6875
125.060303	830703.8125
201.071106	883460.875
201.289307	1443955.0
202.873993	1282945.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125431
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(±)-Mandelic Acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125431
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125431
SCANS=5820
59.883499	317418.8125
75.115501	302482.1875
75.6241	302764.6875
84.266502	311995.8125
85.796097	357238.59375
106.3172	347814.40625
107.050201	114578800.0
113.0075	320751.40625
125.060699	1330636.0
173.502197	391379.3125
184.0495	371300.90625
201.071106	488890.09375
201.288696	920625.875
202.873703	1226461.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125432
PEPMASS=171.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glyceryl phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125432
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125432
SCANS=5821
55.2505	3242.820068
55.404701	3196.600098
62.964199	5126.890137
68.995598	5572.0
76.957703	5312.600098
78.953102	146380.796875
78.958801	3954564.0
78.9646	566796.5
78.9674	137621.296875
94.925201	6532.52002
96.969398	107338.0
96.977097	10094.5
102.956596	61670.589844
111.583	3894.959961
112.985901	5597.569824
152.828094	3642.600098
152.995605	15982.709961
171.006302	547463.375
171.024307	29348.269531
171.031799	15867.339844
186.245193	3848.449951
202.101593	201.869995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125433
PEPMASS=171.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glyceryl phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125433
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125433
SCANS=5822
62.964199	5809.569824
65.376999	3964.0
73.832001	3834.050049
78.953102	214480.0
78.958801	5975961.0
78.9646	858635.3125
78.9674	210386.90625
96.969299	162786.796875
96.976997	16477.150391
96.981003	7243.72998
102.956596	63013.949219
152.995697	23573.330078
171.006302	783396.875
171.0242	40789.890625
171.031799	24198.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125434
PEPMASS=171.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glyceryl phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125434
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125434
SCANS=5823
78.953201	353012.3125
78.958801	9781221.0
78.9646	1392771.0
78.9674	354775.90625
89.322601	9295.839844
96.969398	249625.40625
96.977097	23463.679688
102.957001	18817.769531
106.3032	7789.069824
152.995697	42793.699219
158.735306	9265.099609
171.006393	1253739.0
171.024307	65477.488281
171.031998	40074.351562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125435
PEPMASS=171.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glyceryl phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125435
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125435
SCANS=5824
53.448502	8814.580078
62.964298	17223.810547
62.9674	9038.839844
66.130699	7292.629883
78.953102	343834.1875
78.958801	10047060.0
78.9646	1404742.0
78.9674	370828.8125
96.969398	272226.90625
96.977097	29130.130859
139.243393	8111.569824
152.995804	43642.398438
159.298599	8336.389648
171.006302	1256201.0
171.0242	63442.398438
171.031906	40450.289062
173.4991	16067.69043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125436
PEPMASS=171.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glyceryl phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125436
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125436
SCANS=5825
54.467602	7925.549805
62.964401	11925.160156
65.029404	8304.580078
78.953102	347666.3125
78.958801	9940665.0
78.9646	1370198.0
78.9674	364533.40625
96.969299	300807.0
96.976997	30670.580078
132.853897	9447.599609
137.775101	9546.820312
152.995407	43535.289062
171.006302	1320827.0
171.0242	62462.511719
171.031799	44288.910156
177.511597	8376.820312
182.676407	9020.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125437
PEPMASS=171.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glyceryl phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125437
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125437
SCANS=5826
59.796902	3293.97998
67.871399	3530.98999
70.473503	3297.040039
78.953102	97011.953125
78.958801	2696771.0
78.9646	392475.09375
78.9674	100676.601562
96.969398	38865.140625
96.977097	5968.220215
108.217903	3346.090088
117.552002	4224.350098
127.744499	3413.25
152.995605	61637.921875
172.121002	4721.450195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125438
PEPMASS=171.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glyceryl phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125438
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125438
SCANS=5827
52.222198	3900.72998
78.958702	415209.3125
96.969299	5107.370117
106.159698	4008.040039
127.001404	6843.27002
152.995102	5350.040039
201.071396	7256.100098
201.291199	15485.820312
202.870102	12071.80957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125439
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vitamin C - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
INCHIAUX=CIWBSHSKHKDKBQ-JLAZNSOCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125439
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125439
SCANS=5828
50.588299	95977.210938
55.018902	222737.0
57.0345	231102.59375
59.013599	5127635.0
59.017399	943551.625
67.0187	267219.40625
68.583504	81972.640625
71.013603	4175832.0
71.0186	613406.375
72.992798	346744.5
73.029099	353200.3125
83.013802	188659.203125
85.029297	307346.0
87.008499	14464790.0
87.015198	1620540.0
87.018303	504219.6875
99.008904	202699.59375
101.024696	107091.296875
113.025002	171501.59375
115.003601	12732190.0
115.013702	985749.125
115.017899	389711.0
121.174202	92430.382812
129.019806	89881.507812
175.024796	6621408.0
175.043106	317766.6875
190.639801	91010.257812
202.1017	342.429993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125440
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vitamin C - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
INCHIAUX=CIWBSHSKHKDKBQ-JLAZNSOCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125440
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125440
SCANS=5829
55.018799	172252.59375
57.034698	173699.5
59.013599	4146937.0
59.017399	837985.625
67.019096	187499.40625
68.998299	75013.398438
71.013603	3437181.0
71.0186	524009.40625
72.992897	254423.59375
73.029297	276558.40625
82.745003	74041.929688
85.029503	185093.09375
87.001801	371612.40625
87.008499	11391540.0
87.015198	1395696.0
87.018402	384124.90625
95.013603	78793.960938
99.008499	211814.59375
113.025101	102652.0
115.003502	9905493.0
115.013702	856422.3125
115.017998	309639.1875
121.718903	77202.78125
141.869095	78880.460938
160.980392	81247.28125
173.518402	489150.3125
175.024704	4851344.0
189.173904	84653.84375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125441
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vitamin C - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
INCHIAUX=CIWBSHSKHKDKBQ-JLAZNSOCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125441
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125441
SCANS=5830
55.0191	126413.898438
57.034801	108186.296875
59.013599	2685201.0
59.017399	536910.125
67.018898	158821.703125
71.013603	2102218.0
71.0186	320015.8125
72.992798	181140.5
73.029198	210792.796875
81.683998	56634.828125
85.029602	103126.796875
87.008499	8308703.0
87.015198	998588.875
87.018501	318799.90625
96.992897	65988.179688
99.009003	104598.203125
113.024696	123844.296875
115.003601	6250269.0
115.013702	529275.3125
175.024704	2945028.0
178.099503	68933.90625
202.101196	255.570007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125442
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vitamin C - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
INCHIAUX=CIWBSHSKHKDKBQ-JLAZNSOCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125442
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125442
SCANS=5831
52.426399	47127.628906
55.018902	99482.476562
55.0214	44563.539062
57.034599	83344.539062
59.013599	1812666.0
59.017399	369417.59375
59.019299	76518.34375
64.194199	42549.609375
67.018898	88998.796875
68.696701	42590.800781
71.013603	1411207.0
71.0186	213306.703125
72.992798	124857.203125
73.029099	144200.796875
83.013702	68115.710938
85.029198	136969.703125
87.001602	163970.40625
87.008499	5323447.0
87.015198	647457.6875
87.018303	163599.0
95.678101	43598.878906
97.961601	42884.480469
99.009102	59005.78125
108.132202	42465.640625
113.024803	82784.0
115.003502	4552796.0
115.013702	368575.8125
115.017899	156632.796875
146.961197	51039.988281
173.497604	84702.28125
175.024597	2275796.0
202.1017	238.429993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125443
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vitamin C - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
INCHIAUX=CIWBSHSKHKDKBQ-JLAZNSOCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125443
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125443
SCANS=5832
55.019001	51523.449219
57.034599	68026.101562
59.013599	1307857.0
59.017399	239513.296875
67.018997	61514.039062
71.013603	1072081.0
71.018501	161706.203125
72.992897	78603.75
73.029297	79862.296875
83.014	69589.703125
85.029198	92224.53125
87.001801	126798.101562
87.0084	4086664.0
87.015198	479708.8125
87.018402	146427.5
113.024696	36493.238281
115.003502	3465631.0
115.013702	263809.0
115.017799	122554.203125
118.967102	51808.519531
126.501701	26485.529297
130.890106	27588.509766
139.223907	29289.960938
146.961807	64305.839844
175.024704	1592099.0
175.042999	80266.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125444
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vitamin C - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
INCHIAUX=CIWBSHSKHKDKBQ-JLAZNSOCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125444
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125444
SCANS=5833
57.034401	12837.549805
59.009998	25907.470703
59.013599	652940.3125
59.0173	133997.90625
59.019299	29641.490234
59.626701	3694.780029
66.134804	3407.52002
68.883904	3675.899902
69.0345	4616.120117
71.008797	16373.169922
71.013603	476574.3125
71.0186	80662.328125
71.021103	16852.419922
72.992897	27551.619141
72.997803	4999.330078
73.029198	80840.359375
73.034401	12643.820312
75.009003	8378.650391
79.187401	3391.340088
79.976303	3180.969971
83.013702	25137.009766
85.029198	188205.5
85.035698	23781.769531
86.436401	3805.629883
87.0019	18263.919922
87.008499	562822.6875
87.015198	70722.796875
87.018402	18978.699219
95.013603	14461.570312
99.008499	66014.976562
101.024101	59942.570312
108.126099	3725.659912
113.0243	177084.203125
113.033997	16757.439453
115.003502	3187133.0
115.013603	273135.1875
115.017899	108228.398438
127.003502	44007.890625
129.019104	35574.5
146.960999	320556.8125
146.975601	20945.419922
147.029907	12285.709961
153.541901	3767.97998
157.014099	10418.070312
174.957504	4552.180176
203.796799	3745.48999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125445
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vitamin C - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
INCHIAUX=CIWBSHSKHKDKBQ-JLAZNSOCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125445
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125445
SCANS=5834
55.019402	12249.830078
57.034801	15186.339844
57.414501	12816.519531
59.013599	962551.875
59.017399	204900.796875
71.013603	905894.875
71.0186	156934.296875
72.992897	59442.921875
73.029297	152074.59375
74.803299	13122.759766
75.008797	13601.509766
83.014	33703.578125
85.029297	342498.6875
85.035698	43067.5
87.008499	1010097.0
87.015198	135376.0
95.013802	24899.960938
99.008499	118183.203125
101.024101	121402.203125
113.0243	442412.09375
113.033997	40141.160156
115.003502	6997553.0
115.013702	642201.3125
115.018097	229114.703125
127.0037	87986.882812
129.019196	76295.546875
145.666397	14737.769531
146.961105	368815.09375
147.031006	24470.199219
173.517899	24154.560547
174.762497	13582.269531
176.427307	15242.299805
202.101593	474.859985
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125446
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vitamin C - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
INCHIAUX=CIWBSHSKHKDKBQ-JLAZNSOCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125446
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125446
SCANS=5835
56.483501	20767.369141
59.013599	1171590.0
59.017399	237427.09375
70.375	18281.990234
71.013603	951006.8125
71.0186	163625.90625
72.992897	66414.21875
73.029198	168061.5
75.654602	17961.439453
78.320999	18069.339844
83.014	41938.121094
85.029297	405018.40625
85.035698	55493.800781
85.701897	16388.820312
87.008499	994324.875
87.015198	130772.796875
89.040298	17458.150391
95.014297	28217.759766
99.008598	128948.5
101.0242	121571.601562
113.0243	447642.8125
115.003601	6812053.0
115.013702	596501.3125
115.018097	226971.09375
122.673897	20975.330078
127.003502	95716.71875
129.019196	71322.59375
146.961197	341829.3125
157.014694	21861.939453
173.518295	74678.632812
188.343002	19701.529297
202.101593	453.450012
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125447
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vitamin C - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
INCHIAUX=CIWBSHSKHKDKBQ-JLAZNSOCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125447
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125447
SCANS=5836
57.034599	33788.398438
59.013599	645168.1875
59.017399	140066.796875
71.013603	488103.1875
71.0186	78810.476562
72.993202	51364.058594
73.029099	99642.820312
78.910004	20636.669922
81.5774	27342.080078
83.014099	31393.859375
85.029198	237643.40625
85.0354	31371.140625
87.008499	535849.0
87.015198	76563.601562
99.008904	47303.808594
101.0243	73482.90625
113.0242	227392.0
115.003502	4015497.0
115.013603	385001.3125
115.018097	131649.90625
127.003502	76125.078125
129.019196	34545.25
146.960999	564871.0
166.030197	21828.849609
173.497894	91016.960938
196.753693	25566.990234
202.101196	506.200012
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125448
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Vitamin C - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
INCHIAUX=CIWBSHSKHKDKBQ-JLAZNSOCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125448
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125448
SCANS=5837
51.07	11250.259766
59.013599	116516.898438
59.017399	31123.960938
67.350403	12476.209961
71.013702	75060.382812
71.5625	11838.349609
79.027901	16112.160156
85.029503	30266.890625
87.008499	83667.78125
112.112198	12663.870117
113.0242	40496.550781
114.516602	13294.799805
115.003502	593723.8125
115.013702	55127.488281
116.301598	12173.450195
127.004204	14003.570312
146.960999	808151.625
146.975494	50695.339844
149.341293	14268.740234
202.102402	514.23999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125449
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AC-LYS-OH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125449
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125449
SCANS=5838
58.029598	350643.59375
58.033401	65641.023438
72.009499	18229.560547
83.801498	17812.660156
88.701897	20166.550781
97.076797	50972.019531
112.856903	19846.339844
114.0924	20005.130859
126.092903	34432.019531
128.071503	64298.570312
139.087402	69510.273438
141.103195	75116.992188
143.118805	226806.796875
145.098099	2441426.0
145.112396	151772.90625
145.118103	71759.992188
173.497406	57061.019531
187.108795	5843804.0
187.129501	275457.1875
187.137802	176078.296875
202.101395	227.220001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125450
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AC-LYS-OH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125450
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125450
SCANS=5839
51.011299	17349.609375
58.029598	391682.40625
58.033199	64042.140625
58.035301	23788.929688
64.691803	16704.289062
67.651398	22161.460938
71.281097	18039.990234
76.3265	17134.929688
82.961403	18050.740234
97.077103	59723.921875
99.0933	20798.449219
114.0933	29525.259766
126.092697	40660.480469
128.071396	62527.820312
139.087708	91184.421875
141.103394	96436.109375
143.118896	279599.3125
145.098099	2762965.0
145.112503	172266.0
145.118103	86078.023438
187.108795	6860630.0
187.129501	304475.6875
187.137894	232772.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125451
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AC-LYS-OH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125451
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125451
SCANS=5840
51.543098	26572.919922
53.431301	25831.949219
58.029598	373434.3125
58.033298	69239.289062
65.020599	25865.869141
79.2117	24885.529297
97.076797	76242.320312
97.083199	28689.779297
110.813499	25809.759766
114.093102	31220.179688
126.093002	50093.789062
128.072205	50044.960938
139.087402	90402.023438
141.103195	81461.203125
143.118896	298238.90625
145.098099	2720978.0
145.112396	172544.203125
187.108704	7574980.0
187.129395	333113.09375
187.137695	245971.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125452
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AC-LYS-OH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125452
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125452
SCANS=5841
58.029598	254612.296875
58.0331	49911.78125
59.429901	17891.359375
78.058502	17930.25
78.075302	19026.330078
82.3601	20617.269531
97.076797	27989.419922
126.092598	44139.5
128.071701	42049.839844
139.087494	64352.769531
141.103607	51661.851562
143.118805	185234.90625
145.098007	1823811.0
145.112503	106302.796875
149.9328	19210.949219
187.108704	4653500.0
187.129395	209682.09375
187.137695	146524.09375
202.1017	284.630005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125453
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AC-LYS-OH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125453
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125453
SCANS=5842
58.029701	70553.382812
58.033199	11609.80957
64.349701	7555.319824
65.795601	8622.69043
101.586601	7768.27002
110.183403	8132.200195
113.929901	7481.919922
128.072205	15777.070312
139.088104	16320.80957
141.103699	22587.269531
143.118805	60810.839844
145.098099	550867.8125
187.108795	1448234.0
187.129501	62314.660156
187.138	49701.878906
202.100906	269.209991
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125454
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AC-LYS-OH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125454
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125454
SCANS=5843
53.5765	3434.25
58.027	3814.449951
58.029598	47960.339844
58.967098	3576.530029
59.6567	3191.139893
61.562099	3401.419922
66.920303	3678.389893
69.441704	3475.370117
97.076797	10411.599609
99.0924	7953.549805
110.060303	4181.470215
126.0924	63983.699219
126.763901	4007.23999
127.087601	34055.589844
128.071594	100325.296875
139.087601	35585.171875
141.103195	142698.296875
141.502502	4532.330078
143.118896	577727.6875
143.963303	4839.839844
144.618896	17535.050781
145.098007	8864724.0
145.579605	17575.769531
169.098099	39850.121094
173.506897	4046.76001
186.409607	7464.709961
187.108597	1994646.0
188.111694	41536.75
201.070999	5305.02002
201.291595	12212.730469
202.871002	11173.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125455
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AC-LYS-OH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125455
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125455
SCANS=5844
58.029598	126734.703125
69.189697	15139.969727
86.141502	13011.30957
91.764603	14737.120117
97.077103	34660.25
98.252403	15285.0
99.092598	30426.810547
104.3526	16423.169922
126.0924	133183.59375
127.087502	103367.796875
128.071594	269175.5
139.087601	121147.5
141.091705	23220.859375
141.103195	370214.5
143.118896	1527683.0
144.616898	28416.060547
145.098099	23432720.0
145.581497	32978.890625
153.005203	16739.330078
169.098099	109839.601562
173.503403	25480.669922
187.108704	1294457.0
188.112	75038.84375
201.071106	37542.878906
201.288498	39275.789062
202.872696	30485.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125456
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AC-LYS-OH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125456
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125456
SCANS=5845
58.029499	172436.203125
104.897903	37629.351562
126.092598	160356.796875
127.087898	103752.398438
128.071594	256423.0
139.088104	85403.703125
141.103195	322611.1875
143.118805	1468586.0
144.618393	65205.808594
145.098007	23518080.0
145.580093	49699.5
169.0979	56589.230469
173.482407	87899.289062
187.108795	606591.875
201.071396	82801.0625
201.289505	139180.703125
202.872498	143143.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125457
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AC-LYS-OH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125457
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125457
SCANS=5846
58.029701	69747.109375
63.938702	28686.560547
66.7285	35727.949219
126.092796	86017.0
127.087898	52192.480469
128.071396	174220.0
139.088104	51761.289062
141.103195	237548.703125
143.118805	1165696.0
145.098007	17943940.0
146.101196	51979.980469
169.098099	109963.796875
187.108704	413955.09375
187.397095	35349.660156
201.071198	81953.796875
201.289307	128007.203125
202.873093	140801.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125458
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AC-LYS-OH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125458
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125458
SCANS=5847
53.7635	23644.199219
55.436798	26561.689453
58.029499	61092.101562
60.189899	25588.890625
64.095901	28841.259766
74.831001	25416.599609
74.918701	25895.330078
101.464897	26466.730469
108.392403	24380.679688
126.092598	47696.628906
127.088303	39702.488281
128.071793	107827.703125
139.088593	39070.308594
141.102997	153227.796875
143.118805	740265.8125
145.098007	11921180.0
187.108597	263541.0
201.070099	40725.679688
201.2883	199163.203125
202.873901	194305.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125459
PEPMASS=257.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acadesine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125459
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125459
SCANS=5848
57.4235	6368.669922
74.911797	5982.72998
80.025597	8184.080078
81.330704	6526.439941
82.040802	96015.796875
82.0467	9262.799805
82.7015	5555.27002
85.468201	6775.830078
107.036102	96155.632812
108.020103	86922.671875
114.944	6252.649902
125.0466	3451977.0
125.057899	259553.0
125.063004	122705.703125
126.030602	146342.90625
128.574707	5409.580078
173.519897	12341.549805
257.088806	33495.628906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125460
PEPMASS=257.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acadesine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125460
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125460
SCANS=5849
54.352901	6157.700195
60.215	6959.609863
80.025703	9800.519531
82.040802	101813.898438
82.0467	10658.480469
107.036102	105374.203125
107.044998	11117.969727
108.020203	109396.5
121.519897	6955.02002
125.0467	3794144.0
125.057999	276283.3125
125.063103	137609.796875
126.030701	141790.796875
172.264694	7716.109863
173.519394	11809.200195
257.0896	32927.980469
257.117798	7453.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125461
PEPMASS=257.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acadesine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125461
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125461
SCANS=5850
51.766998	5604.859863
71.033203	6518.97998
78.245102	6207.27002
78.614502	7104.060059
80.155098	6957.370117
82.040802	104803.398438
82.0467	9595.259766
89.985901	6594.540039
107.036102	111084.5
108.020203	121297.898438
125.0467	3932605.0
125.057999	277054.40625
125.063004	142144.0
126.030602	158395.203125
126.042198	17589.410156
145.073395	6122.950195
173.518005	10859.639648
196.053604	7077.779785
202.101395	279.859985
213.273895	7870.990234
257.089294	35534.179688
260.651215	7010.560059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125462
PEPMASS=257.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acadesine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125462
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125462
SCANS=5851
50.387699	6048.47998
55.736099	6499.919922
72.352798	7122.040039
77.033798	6438.879883
80.025299	11359.480469
80.854301	5749.049805
82.040802	115724.898438
82.551804	6724.97998
88.569801	6957.509766
94.8069	6708.529785
107.036102	108336.296875
108.020103	124732.898438
120.997498	8304.410156
125.0467	4097712.0
125.057999	308459.09375
125.063004	134643.703125
125.135002	9171.379883
126.030701	161582.90625
126.042503	13162.379883
169.758301	8136.129883
257.088989	52013.351562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125463
PEPMASS=257.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acadesine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125463
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125463
SCANS=5852
57.690601	7484.27002
58.782101	7060.189941
68.563301	8160.470215
72.144997	7619.240234
79.902702	7193.069824
80.025299	10956.919922
82.040802	111733.101562
82.046799	12604.730469
107.036102	108436.703125
108.020103	118962.898438
125.0466	4199023.0
125.057999	305422.59375
125.063004	147620.5
126.030701	170539.59375
144.251999	8539.070312
196.168701	7475.72998
202.101593	243.410004
257.088806	40226.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125464
PEPMASS=257.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acadesine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125464
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125464
SCANS=5853
102.597801	3901.610107
102.765198	3617.409912
107.036499	8738.870117
108.020401	9299.959961
125.0466	3145374.0
125.057999	250156.203125
125.063103	115484.703125
126.031502	5644.399902
126.979401	9834.349609
126.988998	4282.379883
140.778198	3787.52002
173.517303	8417.129883
202.101395	493.25
211.922501	4091.310059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125465
PEPMASS=257.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acadesine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125465
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125465
SCANS=5854
66.320999	4843.759766
107.036499	10159.599609
108.020401	12987.429688
125.0467	3592655.0
125.057999	275518.1875
125.063103	124514.0
126.031403	6376.540039
126.979797	7369.009766
147.305298	5066.410156
170.209106	5695.560059
173.519699	10502.009766
201.4944	5265.870117
202.102402	457.73999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125466
PEPMASS=257.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acadesine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125466
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125466
SCANS=5855
76.690697	6821.660156
108.021004	10614.570312
110.169601	7393.399902
125.0467	3273422.0
125.057999	247441.09375
125.063103	115914.203125
126.031097	10890.179688
126.979599	12443.490234
173.517502	15390.040039
202.101898	668.039978
209.587799	6263.359863
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125467
PEPMASS=257.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acadesine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125467
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125467
SCANS=5856
76.735199	6307.870117
78.452202	6045.700195
90.726196	5087.529785
108.020103	6198.089844
116.929703	7628.5
125.0467	1687267.0
125.058098	133277.40625
125.063103	58251.949219
126.979797	13174.299805
173.517807	10253.25
202.101807	612.859985
202.111099	14707.879883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125468
PEPMASS=257.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acadesine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125468
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125468
SCANS=5857
66.605698	4487.970215
83.891403	3181.679932
91.652496	3395.919922
116.928703	8199.360352
119.1716	3728.77002
125.0467	440567.3125
125.057999	33762.390625
125.063202	18073.230469
126.979202	16630.660156
131.786102	3703.179932
181.506805	3293.320068
188.9328	4697.540039
189.932007	7309.700195
202.101898	636.679993
210.949997	6457.450195
227.387604	3847.439941
240.596695	3911.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125469
PEPMASS=257.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acadesine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125469
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125469
SCANS=5858
59.0135	17082.669922
59.508701	16969.550781
65.013802	17903.060547
65.2873	20731.240234
80.0252	34436.769531
82.040604	299533.09375
95.319199	19310.099609
107.028801	20868.109375
107.036102	341636.6875
108.020203	326740.6875
124.662697	20814.050781
125.0467	10506660.0
126.030602	375281.0
126.049797	54736.0
158.526398	23362.109375
201.072403	23671.720703
201.289993	58271.078125
202.871201	61319.980469
250.782303	19853.230469
257.089905	86153.859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125470
PEPMASS=257.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acadesine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125470
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125470
SCANS=5859
80.025398	29626.480469
80.357903	18864.259766
82.040604	322501.40625
84.990402	18377.160156
92.490799	19618.75
95.075203	19398.380859
107.036102	373734.90625
108.020103	378847.90625
116.927902	21602.810547
125.0467	11121780.0
126.030701	373010.5
126.0504	53526.171875
173.505493	32402.380859
201.070099	43539.320312
201.290207	70910.59375
202.872406	66887.398438
257.089813	101789.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125471
PEPMASS=257.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acadesine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125471
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125471
SCANS=5860
57.696201	21151.390625
62.3629	20653.470703
80.024803	35794.011719
82.040703	332944.0
92.785599	21792.570312
101.176201	23969.699219
107.036102	350039.3125
108.020103	409605.0
108.372299	23082.449219
125.0467	11535890.0
126.030701	415722.6875
126.050003	83694.84375
201.071198	66100.703125
201.290695	92783.007812
202.870804	92764.421875
213.952499	27981.150391
257.089508	84757.976562
257.227295	22575.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125472
PEPMASS=257.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acadesine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125472
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125472
SCANS=5861
80.024902	22639.080078
82.036102	20045.300781
82.040703	326132.8125
107.036102	323622.0
108.020103	287577.6875
108.207603	18763.890625
125.0467	9540775.0
126.030701	355885.3125
126.050598	52102.238281
136.533707	20514.509766
201.071503	40080.128906
201.289505	33968.640625
202.872604	40940.378906
257.088409	66040.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125473
PEPMASS=257.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acadesine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125473
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125473
SCANS=5862
63.2104	18489.460938
80.025002	23229.929688
82.040703	241103.59375
86.671303	19178.509766
107.029503	22159.099609
107.036102	228718.59375
108.020203	237403.796875
116.927803	24067.130859
125.0467	8089164.0
126.0308	290154.59375
126.0513	39408.039062
201.071198	27562.769531
201.289093	23144.589844
213.171295	16599.390625
257.089508	70296.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125474
PEPMASS=257.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acadesine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125474
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125474
SCANS=5863
69.8666	100310.203125
107.037003	146678.203125
107.4356	103101.601562
108.020401	158221.296875
111.756699	116571.296875
119.4254	99310.328125
125.0467	63671740.0
126.031303	132790.90625
126.050301	457673.1875
128.316406	93281.96875
148.457397	98936.28125
156.339096	104495.0
201.071304	141226.09375
201.290802	418547.90625
202.871399	391531.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125475
PEPMASS=257.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acadesine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125475
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125475
SCANS=5864
107.036499	139059.40625
108.020302	170287.296875
108.846703	101636.0
125.0467	68086464.0
125.433502	125980.601562
126.031303	146432.40625
126.050301	450653.90625
138.435898	128839.703125
201.071304	190269.703125
201.2883	418415.0
202.873795	427480.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125476
PEPMASS=257.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acadesine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125476
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125476
SCANS=5865
97.8993	153148.40625
107.036003	214536.5
108.020401	213984.90625
124.037697	160836.296875
125.0467	74715664.0
126.050003	639954.8125
163.107498	149167.59375
201.072098	291708.09375
201.290497	585740.5
202.871399	617585.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125477
PEPMASS=257.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acadesine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125477
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125477
SCANS=5866
72.147697	133841.703125
84.696503	101831.601562
107.036003	225348.59375
108.020699	205488.796875
125.0467	61523340.0
126.050102	421439.3125
173.560196	128801.898438
201.070694	254521.5
201.287506	458892.3125
202.874695	428344.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125478
PEPMASS=257.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acadesine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N
INCHI=InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
INCHIAUX=RTRQQBHATOEIAF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125478
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125478
SCANS=5867
84.831398	113553.101562
99.786003	127186.898438
107.0364	122705.898438
117.616302	111157.898438
124.038597	140686.40625
125.0467	59310180.0
126.050102	329443.3125
173.503494	303716.59375
201.072205	234352.90625
201.289505	453764.09375
202.872101	541041.3125
233.967697	117829.5
241.826096	149883.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125479
PEPMASS=533.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citicoline - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc(=N)nc2O)O)O
INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125479
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125479
SCANS=5868
62.964001	30101.400391
67.029999	60273.640625
69.495499	8362.55957
76.993599	8686.299805
78.953102	147170.796875
78.958801	4214227.0
78.9646	591769.625
78.9674	162415.203125
79.962601	7895.140137
80.9748	16864.300781
96.969299	1454111.0
96.977203	156914.703125
96.980797	53737.210938
101.024498	17508.769531
109.041199	18321.720703
110.035797	1624374.0
110.045303	143900.703125
110.0494	62431.109375
110.9851	180325.90625
110.9944	14461.049805
111.032097	8934.639648
111.039597	18644.990234
113.024597	11044.0
120.969299	29095.730469
121.964897	13386.660156
122.9851	1407446.0
122.9963	109226.0
123.0009	45986.878906
134.0354	8020.100098
134.985107	57023.480469
136.040894	12832.219727
136.965103	9551.129883
138.980103	150386.703125
140.995605	36226.019531
142.930893	13775.410156
145.040405	67841.429688
146.985703	16475.830078
150.979996	284114.3125
150.994705	17220.570312
152.995499	95146.070312
153.871307	7798.97998
156.947403	13321.269531
158.925293	494233.59375
158.940994	27437.75
162.980194	12348.150391
163.051193	73075.992188
164.995605	30589.509766
171.991394	7940.149902
172.940994	152699.5
173.518402	14876.969727
174.980103	105146.796875
176.935593	25852.970703
184.940903	266647.40625
186.957794	9539.849609
190.002396	8560.540039
192.990601	348109.5
196.313507	10177.950195
202.951706	86532.632812
211.000702	9524.070312
229.998901	239460.0
243.017899	38173.179688
244.9646	10034.839844
261.028107	70578.453125
268.013214	9427.709961
272.957703	92610.34375
304.034088	1456434.0
304.096405	37222.878906
305.036591	46252.289062
316.983002	16519.25
322.045105	41564.890625
336.060211	53095.230469
384.000885	36967.5
416.025513	11944.05957
428.026703	243591.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125480
PEPMASS=533.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citicoline - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc(=N)nc2O)O)O
INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125480
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125480
SCANS=5869
63.428101	7512.609863
67.029999	13921.080078
78.958801	1002796.0
78.9646	129474.703125
78.967499	39976.109375
79.994102	7219.720215
82.929001	8448.0
85.036201	8127.810059
90.361603	8022.950195
96.969299	321567.8125
96.976997	32040.820312
110.035797	362785.40625
110.044998	32866.878906
110.9851	47644.449219
119.977699	9378.580078
122.9851	325334.59375
122.996002	16487.919922
123.001404	11987.5
134.985703	13281.320312
138.979797	49910.308594
145.040894	16440.070312
145.100006	8132.97998
150.980103	70645.242188
152.996307	20708.5
158.925201	97705.4375
158.941406	15007.679688
163.052094	11581.709961
172.941193	29559.339844
173.518997	19677.189453
174.979904	29281.289062
184.941101	53585.328125
192.990494	75336.4375
202.100906	237.270004
202.952698	12717.839844
229.998993	63912.71875
261.029999	9705.830078
272.958191	20229.199219
304.034088	357631.09375
305.035614	12550.320312
336.063599	10839.299805
384.003113	14937.219727
428.026886	151414.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125481
PEPMASS=533.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citicoline - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc(=N)nc2O)O)O
INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125481
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125481
SCANS=5870
160.566406	7816.310059
202.101501	508.529999
206.576202	8338.290039
251.369095	7868.669922
258.178711	7955.25
268.552612	8955.519531
314.364105	8816.040039
416.027588	157450.296875
428.0271	2482284.0
429.030212	175931.59375
473.020996	10291.240234
473.085205	112384.601562
487.100586	8803607.0
488.104004	431928.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125482
PEPMASS=533.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citicoline - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc(=N)nc2O)O)O
INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125482
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125482
SCANS=5871
173.517105	32081.460938
173.561798	11276.080078
192.178299	10939.669922
202.101196	557.369995
223.570099	14060.950195
292.282898	13786.839844
416.027802	74448.65625
428.0271	1449786.0
429.030396	124663.398438
473.086609	89426.03125
487.100708	7464439.0
488.103912	380362.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125483
PEPMASS=533.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citicoline - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc(=N)nc2O)O)O
INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125483
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125483
SCANS=5872
165.600693	6509.680176
192.722702	7274.950195
202.1017	697.590027
220.554993	7856.759766
314.907288	9831.669922
396.890808	28832.560547
397.891815	12935.160156
416.026886	63016.699219
428.027191	907645.625
429.030914	85984.773438
473.0867	51735.519531
487.100708	4120042.0
488.10379	225586.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125484
PEPMASS=533.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Citicoline - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2ccc(=N)nc2O)O)O
INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125484
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125484
SCANS=5873
202.101807	638.390015
396.89151	17092.810547
397.889313	18230.5
416.027008	36519.0
428.0271	524773.3125
428.406311	5857.290039
429.030396	46387.351562
443.431396	4599.720215
473.085297	13789.509766
480.0448	4873.859863
487.1008	939900.875
488.104797	47270.199219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125485
PEPMASS=209.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-deoxyglucose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C=O)[C@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
INCHIAUX=VRYALKFFQXWPIH-PBXRRBTRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125485
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125485
SCANS=5874
51.941002	99498.820312
55.0187	986178.6875
55.021999	197128.59375
57.034302	4403018.0
57.037899	875197.375
59.013599	4263463.0
59.017399	821971.3125
59.019402	168526.09375
68.998299	264051.09375
71.013603	7292244.0
71.0186	1114450.0
72.992798	2159100.0
72.997803	277060.90625
73.029404	244607.0
75.008499	1429979.0
75.013603	223957.296875
79.6129	115094.601562
83.013496	383428.8125
85.022697	550742.375
85.029198	17810390.0
85.035698	2209395.0
85.038803	677004.125
87.0084	554526.125
89.0242	889165.375
99.009102	204508.296875
101.024902	215098.296875
103.003899	288160.6875
111.008598	994365.375
115.003502	404309.8125
129.019104	1536080.0
133.014099	1804561.0
133.026993	265390.09375
145.014801	159984.40625
147.029602	1076880.0
160.731598	123438.601562
173.008804	574160.875
178.632706	116847.703125
191.019608	6436414.0
209.030304	6697036.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125486
PEPMASS=209.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-deoxyglucose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C=O)[C@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
INCHIAUX=VRYALKFFQXWPIH-PBXRRBTRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125486
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125486
SCANS=5875
55.0186	508509.8125
57.034302	2261873.0
57.037899	406580.40625
57.5476	113149.203125
59.013599	2419312.0
59.0173	500870.5
71.013603	4408262.0
71.0186	642850.6875
72.992897	1273599.0
75.008499	708354.8125
77.273102	112085.5
80.881798	114695.398438
83.013901	202270.09375
85.029198	10541890.0
85.035698	1284879.0
85.038803	371339.8125
87.009003	257951.90625
89.0242	652832.3125
101.025002	140786.796875
110.849098	106933.601562
111.008598	582425.375
115.003502	398437.90625
129.019196	871051.625
133.014206	1003289.0
147.029602	667457.3125
167.666107	119809.203125
168.747894	111245.203125
173.008896	323305.5
173.497604	245653.40625
174.352493	114234.398438
191.019699	3774618.0
202.101395	367.049988
209.030304	4263162.0
211.480103	128389.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125487
PEPMASS=209.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-deoxyglucose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C=O)[C@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
INCHIAUX=VRYALKFFQXWPIH-PBXRRBTRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125487
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125487
SCANS=5876
55.0187	466969.59375
55.021999	110567.601562
57.034302	2155282.0
57.037899	434409.6875
59.013599	2417004.0
59.017399	452481.6875
64.050797	53961.121094
68.998398	82018.84375
70.825104	64122.070312
71.013603	3493142.0
71.0186	537442.625
71.0933	65103.679688
72.992897	1031766.0
72.997902	132037.203125
73.0298	122936.398438
75.008499	597542.125
83.013603	185447.0
83.0187	70772.390625
85.029198	9789310.0
85.035698	1184858.0
85.038696	367368.3125
87.008499	237138.296875
89.024101	444743.09375
99.009499	123846.601562
101.024498	167184.796875
103.0037	128678.0
111.008698	471522.5
115.003502	274715.09375
129.019104	628013.5
133.014099	851343.3125
147.029694	505791.59375
167.866196	62242.28125
173.009003	236634.59375
173.520493	92971.070312
176.060303	59984.078125
191.019608	2934529.0
202.101303	235.119995
209.030304	2994372.0
217.725006	76828.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125488
PEPMASS=209.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-deoxyglucose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C=O)[C@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
INCHIAUX=VRYALKFFQXWPIH-PBXRRBTRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125488
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125488
SCANS=5877
51.079399	30726.720703
55.0187	307839.40625
55.021999	47776.648438
57.034302	1255437.0
57.037899	277862.8125
59.013599	1451609.0
59.017399	268508.1875
59.019299	59067.019531
67.667198	31112.439453
68.998299	76172.8125
69.001801	33986.460938
71.013603	2066753.0
71.0186	343920.5
72.842499	31433.130859
72.992897	522741.59375
72.997902	60318.070312
73.029602	52000.589844
75.008598	394646.0
75.013802	46654.601562
76.142097	30516.220703
82.0354	30500.849609
83.014	74413.757812
84.022102	40722.050781
85.022797	199033.0
85.029297	6113445.0
85.035698	768442.625
85.038803	199865.296875
85.557404	35717.589844
87.008499	118427.398438
89.0242	301315.3125
99.009102	42169.609375
101.0243	127858.203125
103.004097	74779.789062
103.9076	33006.398438
111.008598	299408.40625
115.003601	150740.296875
118.199402	35763.449219
119.034798	46224.050781
128.719193	34552.941406
129.019302	412939.0
133.014099	493242.09375
147.029694	301692.5
173.009399	169854.0
191.019608	1750520.0
191.041306	80080.34375
209.030304	1925147.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125489
PEPMASS=209.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-deoxyglucose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C=O)[C@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
INCHIAUX=VRYALKFFQXWPIH-PBXRRBTRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125489
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125489
SCANS=5878
55.0187	117817.101562
57.034302	467298.6875
57.037899	84297.539062
57.265301	34657.140625
59.013599	570086.875
59.0173	100155.601562
71.013603	665571.8125
71.018501	95233.132812
72.992897	135434.703125
75.008499	117070.5
85.029198	2603717.0
85.035698	308699.40625
89.0243	88057.976562
101.024902	65917.578125
103.694199	36972.078125
111.008797	99242.15625
115.003899	53033.789062
129.019394	163480.40625
133.013901	157963.296875
147.029999	119544.398438
191.019608	598076.6875
193.118896	35043.070312
197.943893	32711.640625
209.030502	601902.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125490
PEPMASS=209.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-deoxyglucose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C=O)[C@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
INCHIAUX=VRYALKFFQXWPIH-PBXRRBTRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125490
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125490
SCANS=5879
57.034302	167666.5
70.931801	36092.789062
75.727203	32700.730469
85.029198	1968578.0
85.035698	258287.203125
111.008797	121142.101562
111.016602	38720.050781
129.019302	221187.40625
147.029907	404240.8125
173.009399	172317.796875
173.520798	59984.25
191.019608	7627077.0
191.040695	359265.40625
191.050095	254826.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125491
PEPMASS=209.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-deoxyglucose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C=O)[C@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
INCHIAUX=VRYALKFFQXWPIH-PBXRRBTRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125491
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125491
SCANS=5880
56.683701	11298.030273
57.034302	51976.410156
59.013901	14511.769531
67.9105	10279.25
77.057503	12747.05957
80.93	10154.540039
85.029198	1236177.0
85.035698	163342.796875
85.038803	35937.0
89.024597	16033.160156
101.024696	19303.080078
111.008698	39048.878906
119.0354	22954.880859
129.019196	65250.261719
136.982407	12985.240234
145.051193	26572.189453
147.029694	154386.703125
173.008896	72018.726562
173.518295	47397.429688
191.019608	3333669.0
191.040802	163993.0
191.050003	112607.0
202.102097	539.059998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125492
PEPMASS=209.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-deoxyglucose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C=O)[C@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
INCHIAUX=VRYALKFFQXWPIH-PBXRRBTRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125492
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125492
SCANS=5881
54.461899	5010.0
55.018902	5176.580078
57.034302	45139.449219
57.0378	9698.69043
58.150501	5217.359863
59.013599	19766.099609
59.231602	5396.0
64.587303	5382.910156
85.022697	25784.419922
85.029297	840281.875
85.035698	108766.601562
85.038803	29427.080078
89.024498	8162.129883
101.024101	17408.400391
111.009003	12167.519531
119.034798	39425.871094
127.040604	13671.269531
129.019196	15142.589844
145.050507	30511.980469
146.077103	5508.47998
147.029694	36087.199219
163.062393	8841.429688
173.008606	18818.210938
173.5177	10036.379883
190.317703	5244.049805
191.019608	810848.5
191.051193	44177.269531
202.101898	385.950012
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125493
PEPMASS=223.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-deoxyglucose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C=O)[C@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
INCHIAUX=VRYALKFFQXWPIH-PBXRRBTRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125493
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125493
SCANS=5882
56.610802	28073.580078
59.013699	82110.109375
85.029198	16987830.0
86.032402	42079.21875
89.0242	95125.421875
97.029297	36276.890625
101.0242	407972.8125
109.801804	24404.259766
111.227303	22345.460938
119.034798	1675816.0
122.196404	29497.830078
127.040001	1228318.0
140.823502	26251.679688
145.050507	3179064.0
153.924805	31752.839844
163.061203	1209920.0
194.678604	27761.089844
201.072403	39106.261719
201.289001	48601.070312
202.872696	43448.539062
205.072098	167679.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125494
PEPMASS=223.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-deoxyglucose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C=O)[C@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
INCHIAUX=VRYALKFFQXWPIH-PBXRRBTRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125494
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125494
SCANS=5883
57.034401	42376.050781
59.013802	60289.261719
85.029198	17178380.0
86.032402	46565.019531
89.024101	94485.492188
101.0242	445625.6875
115.039803	45327.191406
119.034798	1629953.0
122.768303	30605.720703
127.040001	1295422.0
145.050507	3380952.0
163.061203	1379371.0
163.807404	30775.230469
165.5728	29596.779297
201.070694	63807.960938
201.289795	96762.273438
202.872101	85755.28125
205.071503	125140.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125495
PEPMASS=223.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-deoxyglucose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C=O)[C@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
INCHIAUX=VRYALKFFQXWPIH-PBXRRBTRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125495
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125495
SCANS=5884
56.1889	27173.039062
57.0345	39439.648438
59.013699	81411.570312
62.005699	29009.390625
62.702	29367.259766
65.751099	27132.240234
69.005898	24582.980469
70.232399	27137.080078
85.029198	15799450.0
86.032799	55278.589844
89.0242	53722.640625
101.024101	362854.8125
115.039703	40460.75
119.034798	1520460.0
127.029999	57435.890625
127.040001	1185700.0
145.050507	3005716.0
163.061203	1252257.0
201.070908	80536.171875
205.071899	116902.5
210.042099	31771.439453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125496
PEPMASS=223.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-deoxyglucose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C=O)[C@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
INCHIAUX=VRYALKFFQXWPIH-PBXRRBTRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125496
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125496
SCANS=5885
57.034199	29199.0
59.013901	65361.269531
60.934502	30665.919922
67.515503	26935.089844
70.574501	34459.109375
80.172798	30874.810547
84.813301	34210.441406
85.029198	15714100.0
85.245796	45211.769531
86.0326	48024.5
89.024101	87156.953125
96.393097	27070.240234
97.0289	33663.179688
101.0242	403625.8125
103.7714	27182.169922
105.470299	26150.660156
115.039803	57212.738281
119.034798	1612003.0
127.029999	57702.460938
127.040001	1108071.0
145.050507	3055881.0
157.531998	34178.640625
163.061295	1262123.0
201.289093	170958.203125
202.873306	159613.296875
205.071899	92345.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125497
PEPMASS=223.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-deoxyglucose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C=O)[C@H]([C@@H]([C@@H](CO)O)O)O
INCHI=InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1
INCHIAUX=VRYALKFFQXWPIH-PBXRRBTRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125497
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125497
SCANS=5886
57.0345	28829.279297
59.013901	49449.820312
66.593002	27179.630859
66.758202	23958.199219
84.813499	35951.140625
85.029503	13323540.0
85.246002	29809.439453
89.024399	72668.46875
101.024498	296220.8125
118.109703	24813.890625
119.035103	1241353.0
125.271004	27423.199219
127.040199	942071.875
128.033005	26611.869141
145.050705	2477461.0
152.091293	29208.140625
163.061401	1021949.0
201.070801	39116.808594
201.288101	125511.703125
202.874298	124690.898438
205.071396	100966.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125498
PEPMASS=266.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-D-mannosamine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-ZTVVOAFPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125498
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125498
SCANS=5887
52.019402	8790.139648
55.0187	161407.5
55.022202	32889.328125
56.998199	15789.179688
57.034401	24891.089844
58.029701	275520.59375
58.033298	55854.109375
59.009998	245514.09375
59.013599	6502927.0
59.017399	1288602.0
59.019299	249820.0
70.82	9791.540039
71.013702	926218.6875
71.0186	145912.40625
71.021103	35141.699219
72.045601	11660.490234
73.029198	60371.339844
82.029602	138595.5
82.035599	15823.700195
83.013702	232171.40625
83.019897	27475.669922
84.008904	11445.049805
84.025902	7610.120117
89.0242	1089968.0
89.031097	126099.398438
89.034401	44133.171875
98.024902	11775.5
100.040199	2470368.0
100.0485	247995.59375
100.052101	79364.039062
101.0242	3056584.0
101.0326	293694.5
101.0364	109560.398438
105.436996	8819.44043
112.040901	8789.05957
119.034798	2556935.0
119.045601	196700.296875
119.050102	80967.039062
139.274094	9408.660156
142.050995	114155.101562
160.061707	46990.199219
160.665497	9095.200195
173.498398	19563.689453
220.082901	40824.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125499
PEPMASS=266.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-D-mannosamine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-ZTVVOAFPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125499
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125499
SCANS=5888
55.0187	73901.820312
55.021999	13464.450195
56.998299	12206.950195
57.034599	9958.900391
58.029598	126288.0
58.033199	21709.580078
59.009998	111803.0
59.013599	2997044.0
59.017399	592022.5
59.019299	122943.296875
59.0779	8018.490234
65.685097	8123.640137
71.013603	406937.1875
71.0186	66163.382812
73.029503	19115.689453
82.029602	73161.929688
82.0354	19907.490234
82.800598	9580.169922
83.013603	102035.101562
83.019699	16676.820312
89.0242	481099.59375
89.031097	53545.730469
90.289803	8083.049805
100.040199	1197667.0
100.048401	116012.203125
100.052002	41248.679688
101.024101	1331398.0
101.0326	132212.703125
101.036499	46451.429688
119.034798	1413927.0
119.045502	110577.203125
119.050003	49684.410156
142.050797	67028.640625
151.965393	8022.470215
160.062897	15772.639648
173.497101	13343.099609
220.082794	30973.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125500
PEPMASS=220.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-D-mannosamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-ZTVVOAFPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125500
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125500
SCANS=5889
59.0135	22745.980469
73.231598	7088.75
89.024101	23688.029297
100.039902	25109.689453
101.024101	82996.523438
105.009903	6950.790039
119.034698	198314.0
144.156906	6817.02002
161.080093	7581.25
170.290695	6855.490234
173.484894	9993.089844
174.954895	19646.929688
175.966507	6632.319824
176.969498	11624.839844
188.511505	7180.799805
201.071106	20308.570312
201.288406	52780.070312
202.873596	49444.53125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125501
PEPMASS=220.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-D-mannosamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-ZTVVOAFPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125501
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125501
SCANS=5890
59.013599	21464.320312
71.013397	8929.450195
89.0242	26375.660156
100.040001	29292.830078
101.0242	93349.84375
115.975601	7374.209961
116.102699	8170.810059
119.0261	13386.290039
119.034698	193024.296875
174.953995	19097.140625
176.969498	22354.650391
201.071198	23571.339844
201.285599	29420.529297
201.303802	9991.790039
202.375504	9838.69043
202.876297	24780.380859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125502
PEPMASS=220.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-D-mannosamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-ZTVVOAFPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125502
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125502
SCANS=5891
55.146801	7295.779785
55.709999	8386.589844
59.0135	23830.810547
62.467701	9316.849609
73.867599	8535.290039
89.0242	26959.630859
89.9869	7483.689941
100.040001	26751.419922
101.024002	81879.617188
103.735703	8230.480469
119.034698	191651.0
173.483704	9946.30957
174.954498	17754.919922
176.043396	8080.970215
176.969101	22033.300781
201.071503	16436.070312
201.292496	30037.109375
202.869904	26240.619141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125503
PEPMASS=220.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-D-mannosamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-ZTVVOAFPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125503
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125503
SCANS=5892
58.935101	6889.790039
59.013599	22856.730469
65.275101	6464.959961
68.083	6336.350098
86.0616	6512.060059
89.0242	16462.660156
100.040199	26110.810547
101.024002	68222.179688
119.0261	12923.330078
119.034698	196259.5
121.451599	7240.189941
142.051498	14194.530273
174.953995	21535.289062
176.969604	20985.869141
178.217896	7761.330078
201.071594	18098.160156
201.289093	49748.230469
202.873398	45106.28125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125504
PEPMASS=220.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N-Acetyl-D-mannosamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O
INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1
INCHIAUX=OVRNDRQMDRJTHS-ZTVVOAFPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125504
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125504
SCANS=5893
59.013699	9918.160156
60.1796	6686.370117
64.876701	7317.100098
73.258904	7165.759766
89.0243	11012.55957
100.040199	23412.410156
100.418503	6973.890137
101.0243	54094.511719
119.034897	159437.0
174.954407	22643.630859
176.969696	20445.660156
201.070908	17942.150391
201.288101	14158.360352
202.874603	19935.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125505
PEPMASS=271.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arbutin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125505
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125505
SCANS=5894
55.018902	8477.5
57.034698	6533.350098
59.013599	47256.46875
59.0173	14504.019531
71.013603	61993.21875
71.018402	10666.370117
73.029099	9257.030273
76.765198	5695.209961
85.029503	12680.730469
89.024498	7926.149902
93.034599	12628.780273
101.024101	46764.890625
107.050697	13949.660156
108.0214	3212496.0
108.030701	309480.3125
108.034897	109651.296875
109.029297	500363.40625
109.038696	51152.769531
109.042999	13364.570312
113.024101	30261.460938
119.5373	5785.689941
121.029198	45717.449219
122.037399	10644.919922
123.044899	73537.273438
123.055801	13979.25
133.029205	35510.070312
134.036697	16714.759766
135.044998	16081.089844
151.039902	244792.703125
151.054993	14889.450195
163.039902	80824.34375
192.761307	6656.410156
193.051193	9883.769531
253.289093	6275.77002
271.082306	53489.941406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125506
PEPMASS=271.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arbutin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125506
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125506
SCANS=5895
55.018902	8983.339844
58.4986	6863.680176
59.0135	48095.699219
63.0895	5510.839844
71.013603	65417.019531
71.018402	11210.879883
73.029099	19710.060547
85.029503	14726.200195
89.0243	11491.610352
91.248001	5710.609863
95.013603	6875.779785
101.024002	46768.359375
107.050598	14839.049805
108.0215	3226773.0
108.030701	285931.3125
108.034798	109999.898438
109.029297	507206.6875
109.038696	45009.0
109.043098	14011.009766
113.024101	31282.140625
121.029297	51303.289062
122.037903	12089.389648
123.044998	80315.84375
133.029495	43519.769531
134.038406	11548.55957
135.045197	20059.660156
151.039902	271709.6875
161.045898	12983.730469
163.039902	70314.859375
173.4991	12178.5
175.942307	5785.939941
195.574203	6473.029785
197.416397	7447.529785
202.1017	308.089996
271.082703	64413.308594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125507
PEPMASS=271.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arbutin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125507
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125507
SCANS=5896
55.485901	5773.27002
59.013599	43858.941406
71.013603	76705.507812
71.018402	11597.839844
73.029503	10758.929688
78.2089	6519.830078
79.019402	7583.540039
83.013901	6572.560059
85.029503	14507.169922
89.024597	11316.099609
92.565804	6647.140137
93.034599	10193.490234
101.0242	49156.339844
107.050598	14359.860352
108.0214	3054788.0
108.030701	269055.90625
108.034798	106327.898438
109.029297	478311.0
109.038696	42527.101562
113.0243	26208.060547
119.0355	7491.810059
121.029297	49327.878906
122.037697	12307.740234
123.044998	81798.828125
123.055801	7120.549805
133.029099	39047.671875
134.037796	13977.740234
135.045197	18674.289062
145.274994	5837.339844
146.221207	6862.25
151.039902	249840.203125
151.055206	13970.009766
161.046204	7919.52002
163.039795	74438.703125
190.033295	6028.470215
193.050995	14913.870117
227.998505	5562.97998
271.082214	57750.199219
271.408997	5950.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125508
PEPMASS=271.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arbutin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125508
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125508
SCANS=5897
53.5965	6340.52002
57.425201	7094.25
59.013599	38396.269531
61.003201	6877.970215
71.013603	51885.378906
73.029701	11755.969727
81.034798	7613.609863
81.764099	6216.939941
83.013802	7552.450195
85.029701	7578.75
89.024498	8323.259766
92.348999	6121.200195
93.0345	9370.929688
100.223297	5926.97998
101.0242	45863.550781
107.012703	6550.890137
107.050201	10349.75
108.0215	2612160.0
108.030701	222098.203125
108.034798	87590.046875
109.029404	408752.8125
109.038803	34363.269531
113.024902	13727.700195
119.036499	9004.769531
119.050301	7002.72998
121.029297	35757.191406
122.036903	8024.689941
123.044998	65346.0
127.473297	7663.649902
133.029404	34601.730469
134.0383	9318.429688
134.294296	6586.330078
135.0457	8911.650391
135.059006	6247.330078
151.039902	204959.203125
151.054794	11407.339844
163.040207	60960.929688
163.055801	12785.459961
163.060898	6116.899902
173.517899	7268.0
193.051407	9412.660156
271.082611	51458.148438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125509
PEPMASS=271.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arbutin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125509
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125509
SCANS=5898
52.759399	4737.799805
55.393101	4517.700195
55.985401	5596.25
59.013599	17333.630859
71.013702	39950.558594
73.029404	7372.47998
80.892799	5527.410156
85.029503	10774.150391
85.122299	4844.390137
89.0242	8455.740234
93.035103	5934.910156
101.0242	37792.011719
107.050797	7930.47998
108.0215	1747273.0
108.0308	152717.09375
108.034798	59521.851562
109.029404	282879.90625
109.038803	23255.730469
113.0243	18879.310547
121.029297	26697.060547
122.037498	12047.679688
123.044998	41707.480469
133.029602	22710.75
134.037704	5000.950195
151.039902	140551.90625
160.957001	5445.200195
163.039993	53516.910156
164.434097	5838.569824
191.070297	5196.810059
193.051193	9085.459961
202.102005	296.75
271.083008	31468.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125510
PEPMASS=317.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arbutin - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125510
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125510
SCANS=5899
87.839104	4464.180176
92.8815	4270.370117
94.559799	4588.700195
94.770897	3989.860107
94.8545	4756.620117
98.087303	3904.300049
101.024902	4481.029785
104.973198	4431.990234
108.0093	8068.259766
108.014397	46477.359375
108.023697	221838.796875
109.029404	121085.5
112.978996	3982.149902
112.985397	46329.019531
114.2864	5233.069824
151.039902	24485.460938
161.045105	12597.040039
163.040207	6708.569824
180.9729	27152.759766
193.050095	12301.379883
248.960495	116117.796875
271.082306	15059050.0
272.085907	108476.898438
272.118408	5622.870117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125511
PEPMASS=271.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arbutin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125511
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125511
SCANS=5900
52.148399	8748.589844
55.0187	32323.099609
56.937801	8788.519531
57.0345	8720.219727
59.0103	11772.290039
59.013699	180736.09375
61.988201	8754.5
68.094101	7332.819824
68.800903	7831.870117
69.0345	9563.790039
71.013802	234525.09375
73.029503	48136.179688
81.0345	16860.400391
83.013802	27750.599609
85.029297	62513.25
89.0243	71784.632812
92.995796	23774.589844
93.034599	43184.449219
95.013702	9994.650391
95.049896	10690.30957
101.0243	187082.296875
107.050301	47712.289062
107.713898	30157.300781
108.021599	12127980.0
108.3311	23605.849609
109.029404	1580882.0
110.032898	26148.119141
113.024399	124052.398438
116.995903	14620.570312
119.050697	12798.759766
121.029404	133194.5
122.0373	41703.179688
123.045097	256759.0
125.500298	10188.540039
133.029694	125249.898438
134.037292	38040.558594
135.045197	48519.070312
145.0298	13959.200195
151.0401	710182.1875
161.045807	25804.689453
163.040207	262198.59375
166.992203	19700.359375
167.929306	55220.570312
169.9086	27202.039062
181.051102	18429.880859
185.940308	24420.189453
186.9991	14426.519531
187.919403	12487.160156
193.050903	45116.558594
201.071503	12173.549805
201.292007	28843.199219
202.871201	26333.810547
207.0056	14485.030273
211.919998	19775.859375
229.929993	34881.191406
244.020493	8494.870117
265.93811	9025.969727
271.082214	184687.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125512
PEPMASS=271.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arbutin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125512
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125512
SCANS=5901
50.5602	7902.790039
55.018799	25344.460938
57.034302	10142.709961
59.013699	180996.296875
69.486603	7754.620117
71.013702	223749.703125
73.029404	47858.449219
81.034401	15401.320312
83.013802	19503.990234
85.029297	72325.15625
89.0242	71649.796875
92.996201	12945.099609
93.0345	39323.0
95.013603	12408.860352
101.0242	207920.0
107.050201	44236.039062
107.713097	24477.660156
108.021599	12127940.0
108.3311	28512.919922
109.029404	1648657.0
110.0326	19025.820312
113.024399	120750.898438
116.995499	12003.490234
119.050102	13286.44043
121.029404	138973.40625
122.037003	44092.550781
123.045097	264445.40625
133.029602	118539.898438
134.037399	40906.929688
135.044907	52120.820312
140.010895	10097.799805
151.0401	745684.375
161.045807	40712.859375
163.0401	261777.796875
163.055496	15689.69043
166.993896	13870.679688
167.929306	55445.511719
169.9086	37146.800781
181.049896	11604.759766
185.940201	25729.460938
186.9991	15682.290039
193.050201	40003.75
201.071594	18848.980469
201.290802	24566.210938
202.871307	24578.230469
207.593506	10633.969727
211.919403	16617.279297
229.929794	48206.921875
271.082489	189628.5
271.226593	11282.980469
272.083893	9478.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125513
PEPMASS=271.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arbutin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125513
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125513
SCANS=5902
53.049198	7496.709961
55.018799	35378.679688
57.034698	11942.419922
59.013699	184400.90625
61.988201	16544.759766
71.013802	252104.40625
73.029404	34022.46875
81.034401	16763.060547
83.013702	26361.330078
84.746902	8513.360352
85.029404	64212.921875
89.024399	88931.15625
92.995903	17740.460938
93.034599	39114.570312
95.013397	16305.919922
99.008698	10054.5
101.0243	204568.5
107.050301	52492.25
107.712303	14427.330078
108.021599	12373020.0
108.332802	14896.080078
109.029404	1670494.0
110.032799	21839.669922
113.024399	106650.601562
116.996498	17527.359375
119.050797	18476.480469
121.029503	146838.703125
122.037399	41890.628906
123.045197	229560.5
133.029602	119794.703125
134.037506	45214.0
135.045105	50430.03125
151.0401	695248.6875
152.043594	10388.790039
161.0457	34788.058594
163.0401	256647.40625
166.992401	16324.650391
167.929703	47004.300781
169.908905	18080.990234
174.290802	11206.639648
181.050507	19890.449219
185.939896	25759.720703
186.999298	18435.259766
187.919006	10752.509766
193.0513	35022.429688
201.071793	17193.160156
201.287598	14380.009766
202.874298	17650.970703
211.919907	18602.070312
229.929306	44805.511719
271.082306	170685.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125514
PEPMASS=271.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arbutin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125514
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125514
SCANS=5903
55.018902	24168.960938
57.0345	10887.30957
59.013699	180394.59375
61.9883	17271.619141
71.013702	231814.296875
73.029404	51622.640625
74.8423	7579.720215
81.033997	9568.650391
83.013702	20721.240234
85.029404	55039.871094
87.008797	15949.129883
89.0243	68031.507812
92.995697	19574.109375
93.0345	36155.21875
95.013397	13639.599609
99.0084	11640.530273
101.0243	168785.90625
107.050201	53194.230469
107.712799	16770.380859
108.021599	10793740.0
108.331802	19824.830078
109.029404	1502251.0
110.032799	15872.120117
113.024399	96522.476562
116.995796	15848.790039
119.0495	9481.320312
121.029503	118495.203125
122.0373	36095.71875
123.045097	221984.296875
133.029495	117640.601562
134.037292	38779.199219
135.045303	49938.339844
151.0401	585949.1875
161.045593	29975.859375
163.0401	220757.40625
166.993195	19850.029297
167.929306	68770.273438
169.908295	38722.890625
181.051498	14153.980469
185.940399	39333.25
187.000595	12680.469727
187.918594	12414.360352
193.050705	43439.410156
201.2901	23553.619141
202.872604	23883.630859
211.919296	23421.990234
229.929504	46903.210938
271.082214	177160.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125515
PEPMASS=271.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arbutin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125515
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125515
SCANS=5904
51.3839	7704.319824
55.019001	17231.490234
59.013802	140936.09375
61.988201	10942.349609
71.013802	184867.5
73.029503	39548.390625
81.034401	14211.049805
83.013901	16949.619141
85.029297	48829.570312
89.024399	54016.820312
92.995903	16769.710938
93.034401	23868.570312
95.013298	12802.629883
96.3395	8155.180176
101.024399	137477.0
107.0504	35956.410156
107.7136	15312.599609
108.021698	8581516.0
108.331398	16548.189453
109.029503	1182560.0
110.032898	11623.120117
113.024498	80107.453125
113.917503	8499.469727
116.996002	12442.080078
121.029503	93136.898438
122.037102	38750.449219
123.045197	181248.90625
133.029694	89774.296875
134.037796	27236.5
135.045303	53502.03125
151.0401	470203.6875
161.045303	35089.859375
163.040207	184146.5
166.992798	16027.0
167.929504	74194.960938
169.908707	51244.5
181.050903	11769.839844
185.939896	30634.189453
186.998993	13758.769531
187.918503	21663.859375
193.050293	25634.669922
201.070602	14216.25
201.291595	27488.640625
202.8703	31004.300781
211.920197	29571.089844
229.929398	59146.199219
271.082214	134614.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125516
PEPMASS=271.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arbutin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125516
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125516
SCANS=5905
71.013802	88348.429688
72.1576	8569.05957
73.029404	44508.289062
81.029297	9852.070312
81.0345	35275.351562
83.013802	51212.761719
85.029503	143257.90625
87.008598	44649.058594
87.480301	8473.160156
89.024399	228005.796875
92.112099	8578.620117
93.0345	89783.421875
95.013802	81479.789062
97.029404	88216.90625
99.0084	25761.009766
101.024399	1028078.0
107.0504	150559.296875
108.021797	2838050.0
108.716904	20026.970703
109.029503	16491550.0
109.343803	23537.75
110.032997	75822.039062
113.024399	1010638.0
115.040001	27737.210938
119.035004	62749.011719
121.029602	256361.40625
122.037399	27299.429688
123.045197	775826.3125
125.024696	38469.128906
131.035095	85054.4375
133.029495	41508.871094
135.044907	34824.0
143.035004	168837.90625
143.460297	8819.740234
145.759995	9339.610352
151.0401	5299443.0
152.043701	31438.279297
159.030594	22955.640625
161.045807	1035903.0
163.040298	940351.875
181.050797	67228.976562
193.050797	1457068.0
194.054398	8949.169922
201.070404	18153.0
201.290894	20308.849609
202.871399	22227.699219
211.061005	37160.421875
271.945007	34380.71875
272.085907	950909.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125517
PEPMASS=271.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arbutin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125517
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125517
SCANS=5906
71.013802	83618.453125
72.960503	9432.820312
73.029503	30646.550781
77.595497	8860.150391
81.034599	37684.96875
83.013802	57164.871094
85.029404	171367.0
87.008598	53197.558594
87.528503	9888.179688
89.024399	230277.40625
93.0345	93279.46875
95.013702	76101.242188
97.029297	90946.78125
99.008797	30507.199219
101.024399	998063.1875
107.050301	173343.203125
108.021797	2974274.0
108.332603	9966.339844
108.716003	37169.191406
109.029503	17022150.0
109.344299	37553.011719
110.032898	80772.132812
113.024399	1040346.0
115.039803	29930.400391
119.035103	68187.492188
121.029602	271960.09375
122.037498	35737.988281
122.430397	8246.360352
123.045197	808015.0
125.024399	44345.421875
131.035095	92033.453125
133.0298	37096.441406
135.045197	29654.189453
143.035004	193564.90625
150.5298	12053.400391
151.0401	5666917.0
152.043396	19977.880859
159.029999	29702.039062
161.0457	1112228.0
161.837097	8439.790039
163.040207	1001128.0
169.051498	9863.959961
173.485794	9413.179688
181.050598	62030.828125
193.050705	1518100.0
194.054001	10495.240234
201.069397	12854.200195
201.288498	38120.601562
202.873703	39230.980469
205.0513	10239.150391
211.061203	40012.5
271.081909	13378.759766
271.945587	33137.351562
272.085907	969278.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125518
PEPMASS=271.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arbutin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125518
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125518
SCANS=5907
71.013702	81615.648438
73.029503	41895.089844
79.250603	8516.75
81.034599	36268.648438
83.013802	61401.140625
85.029404	162736.5
85.074997	8486.30957
87.008698	35384.679688
89.024399	222822.59375
93.0345	92220.398438
95.013802	95791.851562
97.029297	108245.0
99.008797	30838.990234
99.045197	9729.120117
101.024399	964317.8125
107.0504	167949.296875
107.713303	8292.419922
108.021797	2972863.0
108.717003	24290.429688
109.029602	16802510.0
109.343803	19145.570312
110.032898	79936.453125
113.024498	1070765.0
115.0401	26395.859375
119.035004	71400.726562
121.029602	278933.8125
122.0373	40300.238281
123.045303	767410.125
125.024399	34061.140625
131.035294	73765.546875
133.029694	45656.289062
135.045197	31675.839844
140.328995	7812.919922
143.035004	196929.703125
151.0401	5663905.0
151.551605	8349.259766
152.043793	34982.449219
159.029999	26200.320312
161.0457	1028345.0
163.040298	951893.625
169.052902	11088.80957
175.040497	12352.230469
181.050598	60568.460938
193.050705	1493177.0
194.055496	13792.889648
201.071106	24053.650391
201.270996	8758.290039
201.291199	26950.800781
202.871399	26385.789062
211.061295	39641.609375
271.945099	40282.140625
272.085785	1032076.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125519
PEPMASS=271.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arbutin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125519
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125519
SCANS=5908
71.013702	91488.273438
72.6017	8844.519531
73.029503	45053.921875
80.388	10392.049805
81.0345	40959.199219
83.013702	65840.148438
85.029404	132651.59375
87.008698	43877.359375
87.045197	9518.780273
89.024399	250740.40625
93.034599	80662.679688
95.013702	111746.601562
97.029297	115946.203125
99.0084	20210.130859
99.045097	8760.55957
101.024399	1013848.0
106.418297	8470.889648
107.0504	173866.203125
108.021797	2859771.0
108.716202	43603.351562
109.029503	16861790.0
109.344101	45445.390625
110.032997	79823.953125
113.024399	1038978.0
115.040001	17277.009766
119.035004	62598.738281
121.029602	293297.5
122.037399	38464.46875
123.045197	835024.1875
125.024399	40878.339844
131.034897	83611.382812
133.029694	40375.648438
135.045303	37340.570312
143.035004	198794.09375
150.529602	14979.290039
151.0401	5683625.0
151.553101	16052.160156
152.043594	28062.720703
159.030594	24796.199219
161.0457	1060146.0
163.040207	985245.625
175.041	10659.509766
181.050507	67253.421875
193.050705	1487998.0
194.054703	13361.730469
201.2892	46187.949219
202.873306	48469.878906
211.061707	36352.148438
227.954102	17026.099609
271.082703	14218.719727
271.944794	39259.339844
272.085907	978445.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125520
PEPMASS=271.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arbutin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125520
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125520
SCANS=5909
71.013802	65146.039062
73.029404	39628.980469
81.0345	36220.738281
83.013901	62147.628906
85.029404	161621.5
87.008698	41306.078125
89.024399	209189.0
93.0345	73026.132812
95.013802	91134.40625
97.029404	101927.398438
99.008499	17607.910156
100.275597	8886.099609
101.016602	16786.75
101.024399	964144.125
107.050301	148391.5
108.021797	2663714.0
108.716698	18829.330078
109.029602	15257350.0
109.343597	21535.890625
110.032898	81580.523438
113.024498	949391.625
115.040001	28498.769531
119.035103	48625.789062
119.049698	9393.019531
121.029602	277090.40625
122.0373	27010.419922
123.045197	686893.375
125.0242	37583.460938
131.035202	80293.59375
133.029999	40123.789062
135.045395	34093.960938
143.035004	169134.09375
151.0401	5001752.0
152.043304	24102.009766
159.030594	28649.259766
161.0457	982440.0
162.049698	10918.400391
163.040207	869664.375
173.4832	10941.660156
175.151703	8277.959961
181.050598	58170.660156
193.050705	1383364.0
194.054306	10997.240234
201.070694	10512.509766
201.291	27654.769531
202.871399	33115.671875
205.0504	10052.450195
211.061295	48228.621094
227.954605	23167.269531
254.014893	9011.169922
271.94519	21796.220703
272.085785	847803.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125521
PEPMASS=271.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arbutin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125521
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125521
SCANS=5910
71.013802	88348.429688
72.1576	8569.05957
73.029404	44508.289062
81.029297	9852.070312
81.0345	35275.351562
83.013802	51212.761719
85.029503	143257.90625
87.008598	44649.058594
87.480301	8473.160156
89.024399	228005.796875
92.112099	8578.620117
93.0345	89783.421875
95.013802	81479.789062
97.029404	88216.90625
99.0084	25761.009766
101.024399	1028078.0
107.0504	150559.296875
108.021797	2838050.0
108.716904	20026.970703
109.029503	16491550.0
109.343803	23537.75
110.032997	75822.039062
113.024399	1010638.0
115.040001	27737.210938
119.035004	62749.011719
121.029602	256361.40625
122.037399	27299.429688
123.045197	775826.3125
125.024696	38469.128906
131.035095	85054.4375
133.029495	41508.871094
135.044907	34824.0
143.035004	168837.90625
143.460297	8819.740234
145.759995	9339.610352
151.0401	5299443.0
152.043701	31438.279297
159.030594	22955.640625
161.045807	1035903.0
163.040298	940351.875
181.050797	67228.976562
193.050797	1457068.0
194.054398	8949.169922
201.070404	18153.0
201.290894	20308.849609
202.871399	22227.699219
211.061005	37160.421875
271.945007	34380.71875
272.085907	950909.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125522
PEPMASS=271.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arbutin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125522
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125522
SCANS=5911
71.013802	83618.453125
72.960503	9432.820312
73.029503	30646.550781
77.595497	8860.150391
81.034599	37684.96875
83.013802	57164.871094
85.029404	171367.0
87.008598	53197.558594
87.528503	9888.179688
89.024399	230277.40625
93.0345	93279.46875
95.013702	76101.242188
97.029297	90946.78125
99.008797	30507.199219
101.024399	998063.1875
107.050301	173343.203125
108.021797	2974274.0
108.332603	9966.339844
108.716003	37169.191406
109.029503	17022150.0
109.344299	37553.011719
110.032898	80772.132812
113.024399	1040346.0
115.039803	29930.400391
119.035103	68187.492188
121.029602	271960.09375
122.037498	35737.988281
122.430397	8246.360352
123.045197	808015.0
125.024399	44345.421875
131.035095	92033.453125
133.0298	37096.441406
135.045197	29654.189453
143.035004	193564.90625
150.5298	12053.400391
151.0401	5666917.0
152.043396	19977.880859
159.029999	29702.039062
161.0457	1112228.0
161.837097	8439.790039
163.040207	1001128.0
169.051498	9863.959961
173.485794	9413.179688
181.050598	62030.828125
193.050705	1518100.0
194.054001	10495.240234
201.069397	12854.200195
201.288498	38120.601562
202.873703	39230.980469
205.0513	10239.150391
211.061203	40012.5
271.081909	13378.759766
271.945587	33137.351562
272.085907	969278.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125523
PEPMASS=271.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arbutin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125523
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125523
SCANS=5912
71.013702	81615.648438
73.029503	41895.089844
79.250603	8516.75
81.034599	36268.648438
83.013802	61401.140625
85.029404	162736.5
85.074997	8486.30957
87.008698	35384.679688
89.024399	222822.59375
93.0345	92220.398438
95.013802	95791.851562
97.029297	108245.0
99.008797	30838.990234
99.045197	9729.120117
101.024399	964317.8125
107.0504	167949.296875
107.713303	8292.419922
108.021797	2972863.0
108.717003	24290.429688
109.029602	16802510.0
109.343803	19145.570312
110.032898	79936.453125
113.024498	1070765.0
115.0401	26395.859375
119.035004	71400.726562
121.029602	278933.8125
122.0373	40300.238281
123.045303	767410.125
125.024399	34061.140625
131.035294	73765.546875
133.029694	45656.289062
135.045197	31675.839844
140.328995	7812.919922
143.035004	196929.703125
151.0401	5663905.0
151.551605	8349.259766
152.043793	34982.449219
159.029999	26200.320312
161.0457	1028345.0
163.040298	951893.625
169.052902	11088.80957
175.040497	12352.230469
181.050598	60568.460938
193.050705	1493177.0
194.055496	13792.889648
201.071106	24053.650391
201.270996	8758.290039
201.291199	26950.800781
202.871399	26385.789062
211.061295	39641.609375
271.945099	40282.140625
272.085785	1032076.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125524
PEPMASS=271.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arbutin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125524
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125524
SCANS=5913
71.013702	91488.273438
72.6017	8844.519531
73.029503	45053.921875
80.388	10392.049805
81.0345	40959.199219
83.013702	65840.148438
85.029404	132651.59375
87.008698	43877.359375
87.045197	9518.780273
89.024399	250740.40625
93.034599	80662.679688
95.013702	111746.601562
97.029297	115946.203125
99.0084	20210.130859
99.045097	8760.55957
101.024399	1013848.0
106.418297	8470.889648
107.0504	173866.203125
108.021797	2859771.0
108.716202	43603.351562
109.029503	16861790.0
109.344101	45445.390625
110.032997	79823.953125
113.024399	1038978.0
115.040001	17277.009766
119.035004	62598.738281
121.029602	293297.5
122.037399	38464.46875
123.045197	835024.1875
125.024399	40878.339844
131.034897	83611.382812
133.029694	40375.648438
135.045303	37340.570312
143.035004	198794.09375
150.529602	14979.290039
151.0401	5683625.0
151.553101	16052.160156
152.043594	28062.720703
159.030594	24796.199219
161.0457	1060146.0
163.040207	985245.625
175.041	10659.509766
181.050507	67253.421875
193.050705	1487998.0
194.054703	13361.730469
201.2892	46187.949219
202.873306	48469.878906
211.061707	36352.148438
227.954102	17026.099609
271.082703	14218.719727
271.944794	39259.339844
272.085907	978445.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125525
PEPMASS=271.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Arbutin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125525
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125525
SCANS=5914
71.013802	65146.039062
73.029404	39628.980469
81.0345	36220.738281
83.013901	62147.628906
85.029404	161621.5
87.008698	41306.078125
89.024399	209189.0
93.0345	73026.132812
95.013802	91134.40625
97.029404	101927.398438
99.008499	17607.910156
100.275597	8886.099609
101.016602	16786.75
101.024399	964144.125
107.050301	148391.5
108.021797	2663714.0
108.716698	18829.330078
109.029602	15257350.0
109.343597	21535.890625
110.032898	81580.523438
113.024498	949391.625
115.040001	28498.769531
119.035103	48625.789062
119.049698	9393.019531
121.029602	277090.40625
122.0373	27010.419922
123.045197	686893.375
125.0242	37583.460938
131.035202	80293.59375
133.029999	40123.789062
135.045395	34093.960938
143.035004	169134.09375
151.0401	5001752.0
152.043304	24102.009766
159.030594	28649.259766
161.0457	982440.0
162.049698	10918.400391
163.040207	869664.375
173.4832	10941.660156
175.151703	8277.959961
181.050598	58170.660156
193.050705	1383364.0
194.054306	10997.240234
201.070694	10512.509766
201.291	27654.769531
202.871399	33115.671875
205.0504	10052.450195
211.061295	48228.621094
227.954605	23167.269531
254.014893	9011.169922
271.94519	21796.220703
272.085785	847803.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125526
PEPMASS=363.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5'-xanthylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125526
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125526
SCANS=5915
54.3606	27814.630859
62.964199	52373.960938
68.549301	27216.859375
78.953102	379987.3125
78.958801	10358510.0
78.9646	1385958.0
78.9673	369617.3125
96.961601	190496.796875
96.969299	6002680.0
96.977097	601713.625
96.980698	229432.203125
108.020103	1486536.0
108.029404	125160.796875
108.621597	27334.339844
120.969398	287844.0
125.168999	26207.480469
126.030502	147652.703125
132.603897	35357.949219
138.980103	65280.761719
147.722595	28254.310547
150.979996	258980.59375
151.025894	10089160.0
151.041199	571924.8125
151.047104	329866.1875
152.0289	102856.796875
165.042404	62843.148438
192.991699	49748.949219
193.036804	47445.03125
211.001297	6715779.0
211.026001	244549.40625
211.035995	192088.40625
212.004593	78935.382812
363.034912	1894398.0
364.040497	37009.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125527
PEPMASS=363.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5'-xanthylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125527
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125527
SCANS=5916
57.105099	42504.378906
57.952099	29956.279297
62.941399	43425.390625
62.9645	52798.261719
65.798203	40812.410156
67.052902	34874.390625
67.076103	41845.199219
78.953102	418407.59375
78.958801	11504390.0
78.9646	1523095.0
78.9674	429640.09375
82.758102	35704.289062
93.526001	45065.460938
96.969299	6982833.0
96.977203	724776.625
96.980797	263615.09375
98.602997	41951.230469
108.020103	1519300.0
120.969398	287134.09375
126.030602	174731.796875
133.016296	55550.878906
136.190598	35220.199219
136.201797	41850.570312
138.980392	58522.308594
139.336899	40073.601562
147.441101	40123.371094
150.979996	305106.1875
151.025894	11075880.0
151.041199	602559.125
151.047104	376655.09375
152.028595	115063.796875
162.981094	54237.480469
179.298203	36217.839844
192.992401	57526.621094
193.037704	49070.160156
202.101196	208.059998
211.001404	7779940.0
211.026093	294285.09375
211.035995	222653.796875
212.005096	99359.59375
363.035004	2539449.0
364.040009	62090.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125528
PEPMASS=363.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5'-xanthylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125528
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125528
SCANS=5917
62.9641	69392.921875
78.953102	336022.3125
78.958801	9559987.0
78.9646	1343133.0
78.9674	343640.3125
96.969398	5759887.0
96.977203	609546.125
96.980797	202015.40625
108.020203	1222079.0
108.029503	105009.398438
120.969398	233122.296875
126.031097	106876.796875
135.419098	38766.210938
150.980103	252850.0
151.026001	9274206.0
151.041199	519552.3125
151.047195	313262.6875
152.029999	81913.789062
155.205399	35418.351562
158.3638	43293.710938
165.042603	52146.898438
171.550003	44813.070312
173.519806	99297.851562
186.966599	38389.359375
202.101105	245.539993
210.178207	42278.429688
211.001404	6177123.0
211.026093	249608.5
211.036499	180423.40625
212.006393	99339.039062
222.842697	40095.679688
363.035004	1782427.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125529
PEPMASS=363.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5'-xanthylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125529
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125529
SCANS=5918
70.571404	37963.691406
78.953102	195923.0
78.958801	5940245.0
78.9646	823190.125
78.9674	208090.796875
82.027702	40509.179688
96.961601	120000.5
96.969299	3645313.0
96.977203	375786.1875
96.980797	144878.90625
108.020203	756487.3125
108.248199	32633.630859
110.3395	32697.339844
120.969398	177434.203125
126.031403	60832.320312
150.980103	156778.40625
151.026001	5975070.0
151.041199	345936.59375
151.047302	189289.09375
152.029495	66051.390625
173.521698	70112.398438
211.001404	4161997.0
211.026199	151922.203125
211.035706	118415.398438
236.518906	33453.601562
309.660614	37207.078125
363.035187	1249117.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125530
PEPMASS=363.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5'-xanthylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125530
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125530
SCANS=5919
54.723099	25179.310547
70.399902	24394.25
71.970901	24125.650391
78.953102	139945.203125
78.958801	3943406.0
78.9646	534822.1875
78.9673	140647.90625
82.636803	26511.419922
92.2593	25060.0
96.969299	2381074.0
96.977097	239429.296875
96.980698	98510.171875
100.3153	29103.25
108.020103	551488.3125
120.969498	101817.101562
150.980194	93166.460938
151.025894	3950704.0
151.041107	210727.90625
151.047104	141554.703125
152.029694	42957.308594
169.531403	30103.929688
202.101501	221.520004
211.001297	2450273.0
211.026093	95649.171875
227.057098	33795.5
363.03479	844668.125
364.036011	41302.191406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125531
PEPMASS=363.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5'-xanthylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125531
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125531
SCANS=5920
95.238701	4534.319824
108.020302	5866.600098
116.138199	6484.569824
120.970299	14649.679688
150.979996	42326.199219
151.026001	364757.09375
152.026993	7569.660156
152.995407	11297.589844
159.917496	8737.799805
171.981201	8286.69043
173.501801	14751.589844
192.990295	12419.919922
193.035797	9352.669922
201.071106	12447.530273
201.2901	39637.371094
202.871399	42479.839844
210.160706	17785.429688
211.001205	11540160.0
211.847702	22345.859375
212.004593	251228.09375
247.047104	31566.119141
265.058014	57569.460938
320.031891	10922.099609
344.065308	9078.709961
345.024902	72373.726562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125532
PEPMASS=363.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5'-xanthylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125532
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125532
SCANS=5921
94.421898	7170.97998
95.598198	6950.330078
143.554596	14662.730469
150.980392	46646.480469
151.026093	342435.6875
173.483902	24557.269531
185.569702	12606.610352
201.071106	24821.519531
201.290405	94824.679688
202.872406	93221.640625
210.160507	29218.759766
211.001297	10650610.0
211.847504	34415.238281
212.0047	239540.40625
247.046997	26070.050781
265.058197	67058.382812
345.025391	58899.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125533
PEPMASS=363.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5'-xanthylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125533
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125533
SCANS=5922
94.586098	7751.259766
150.981506	23966.130859
151.014404	12586.099609
151.026093	193676.703125
157.0979	13119.620117
162.815903	20477.259766
201.071899	26283.119141
201.287796	91607.796875
202.874405	92309.742188
211.001404	6153917.0
212.004898	127635.601562
265.059204	30427.689453
345.025391	36804.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125534
PEPMASS=363.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5'-xanthylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125534
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125534
SCANS=5923
115.3349	7813.709961
150.980499	18989.970703
151.026001	159206.59375
173.503296	15048.75
193.038406	9699.889648
201.071106	24322.509766
201.289093	58633.488281
202.873001	60507.300781
203.681503	9346.509766
210.159302	11462.990234
211.001297	4526220.0
211.848495	9839.629883
212.004807	93840.703125
220.568893	9759.849609
247.047394	19730.769531
265.059296	14928.379883
345.024597	23844.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125535
PEPMASS=363.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5'-xanthylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)nc(nc2O)O
INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125535
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125535
SCANS=5924
120.970703	4253.450195
150.346298	5492.100098
150.980392	10898.570312
151.026001	103100.703125
184.702499	4749.819824
192.991302	4749.439941
211.001297	3329389.0
212.005005	64044.140625
240.923401	6265.890137
247.047104	12104.290039
265.058685	16491.269531
303.165802	8682.299805
345.025208	16561.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125536
PEPMASS=441.013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sucralose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)CCl)O)O)Cl)O
INCHI=InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1
INCHIAUX=BAQAVOSOZGMPRM-QBMZZYIRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125536
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125536
SCANS=5925
54.0219	102070.898438
54.18	110308.101562
79.330902	149421.5
87.009003	180296.796875
101.024696	264459.90625
102.238403	103915.296875
111.614403	115428.0
136.328506	115677.601562
143.035507	123963.703125
173.495895	253685.796875
260.821686	113348.0
276.084991	116166.101562
344.878387	129831.398438
344.927399	126937.5
359.030914	1068501.0
395.007904	2747812.0
421.000702	121220.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125537
PEPMASS=455.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sucralose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)CCl)O)O)Cl)O
INCHI=InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1
INCHIAUX=BAQAVOSOZGMPRM-QBMZZYIRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125537
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125537
SCANS=5926
55.800701	28426.949219
57.975601	1663821.0
59.013802	86268.25
59.9715	59886.628906
81.413803	29544.199219
87.008698	97550.539062
101.0242	117477.296875
104.158302	29286.900391
143.035004	70306.5
197.022003	49264.070312
201.071594	45894.140625
201.2883	109637.203125
202.873306	108157.796875
359.031006	899520.375
360.033203	38113.578125
395.007599	2300471.0
396.010712	159074.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125538
PEPMASS=455.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Sucralose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)CCl)O)O)Cl)O
INCHI=InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1
INCHIAUX=BAQAVOSOZGMPRM-QBMZZYIRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125538
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125538
SCANS=5927
57.975601	1889776.0
59.013699	99006.640625
59.971298	55108.949219
71.013901	64212.808594
87.008598	100441.203125
91.115997	39514.640625
101.0243	75106.226562
109.806702	43570.761719
125.169403	43765.109375
143.034698	67287.632812
156.667297	42759.199219
173.483597	75618.226562
201.070801	67900.609375
201.289993	96261.4375
202.871506	102939.101562
290.982605	47861.671875
359.030792	990624.1875
395.007111	2067342.0
396.011993	143291.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125539
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucuronolactone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1
INCHIAUX=UYUXSRADSPPKRZ-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125539
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125539
SCANS=5928
51.023102	21564.330078
51.025902	10872.540039
53.002399	12986.860352
53.005001	6544.839844
55.017899	141117.09375
55.021301	35975.28125
56.305698	5536.850098
57.033501	246251.0
57.037102	64178.03125
59.012798	237643.40625
59.016499	59438.699219
67.017998	13399.669922
67.021599	6374.97998
71.012497	43982.988281
72.991997	7871.700195
73.028397	5963.27002
83.012398	22456.900391
84.020203	48543.480469
85.021599	38786.03125
85.028	989219.375
85.0345	153425.40625
85.037598	36978.101562
95.012299	234032.0
95.019897	29162.130859
103.002602	11284.019531
113.022598	745688.1875
113.0326	77493.203125
113.036797	23550.630859
122.751701	5477.120117
165.782303	5762.790039
173.515793	10695.900391
202.075806	4841.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125540
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucuronolactone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1
INCHIAUX=UYUXSRADSPPKRZ-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125540
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125540
SCANS=5929
51.024101	15335.459961
51.026699	9272.589844
55.0187	63357.789062
55.021999	18723.519531
57.034401	111959.703125
57.0378	25136.740234
58.986198	7842.450195
59.013599	103466.101562
59.017399	24949.220703
63.074799	7671.459961
66.092598	8789.730469
71.013901	15267.339844
83.014099	11416.290039
84.0215	26227.560547
85.029297	498675.3125
85.035698	66110.0
85.039001	17984.150391
86.592201	8045.669922
87.008698	24179.339844
95.013702	130229.398438
95.020897	14377.490234
103.004303	11323.790039
113.0243	394560.3125
113.034103	36399.730469
113.039101	14923.360352
164.661194	7510.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125541
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucuronolactone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1
INCHIAUX=UYUXSRADSPPKRZ-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125541
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125541
SCANS=5930
51.023602	430816.8125
53.002899	365241.40625
55.0186	5818872.0
57.034199	8619131.0
59.0135	7774837.0
67.018799	311730.8125
71.013496	1371350.0
77.076599	179623.40625
83.013496	826062.875
84.021301	2534396.0
85.029099	34400680.0
85.994003	145306.09375
95.013397	7539633.0
103.003304	508390.3125
113.0242	22981920.0
117.618401	154898.0
175.024994	161165.703125
201.071304	201892.703125
201.288803	230071.40625
202.874893	289133.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125542
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucuronolactone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1
INCHIAUX=UYUXSRADSPPKRZ-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125542
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125542
SCANS=5931
51.023701	605041.6875
52.312099	123515.5
53.002998	336472.0
55.0186	6072395.0
57.034302	9198346.0
59.0135	8811616.0
67.0186	537003.625
69.034203	189366.09375
71.013496	1715109.0
72.992897	149839.59375
73.029297	200777.0
83.013397	1226824.0
84.016502	169813.203125
84.021301	2321108.0
85.029099	37883420.0
91.588699	139766.796875
94.962799	111456.0
95.013397	7530278.0
103.003197	411606.3125
103.931602	117824.0
113.0242	25595760.0
157.627304	112388.796875
201.070496	183885.5
201.2892	288060.59375
202.871994	284345.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125543
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucuronolactone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1
INCHIAUX=UYUXSRADSPPKRZ-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125543
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125543
SCANS=5932
51.023602	466466.6875
51.101799	170332.5
53.002998	234061.0
55.0186	6065404.0
56.998001	140338.40625
57.034199	9012859.0
57.5033	143825.40625
59.0135	8466407.0
62.233898	135020.0
67.018501	482028.90625
69.034203	197603.90625
69.049004	129703.296875
69.200203	134589.203125
71.010002	119170.601562
71.013496	1472922.0
72.992798	185065.09375
80.537399	167779.5
83.013496	1004523.0
84.021301	2356986.0
85.029099	35755040.0
95.013397	7392284.0
103.003197	476247.0
113.0242	24918570.0
201.070602	226631.5
201.290802	389549.59375
202.872101	252461.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125544
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucuronolactone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1
INCHIAUX=UYUXSRADSPPKRZ-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125544
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125544
SCANS=5933
51.023701	449132.09375
53.002998	327087.59375
55.0186	6153880.0
57.034302	8797876.0
59.0135	9115396.0
67.0186	428497.8125
69.034203	141987.0
70.148003	125156.0
71.013496	1722483.0
72.992798	285250.0
83.013496	1012506.0
84.021301	2223541.0
85.029099	38041220.0
87.567596	126285.203125
95.013496	7716256.0
103.003304	572156.3125
113.0242	24795190.0
175.024506	249816.5
201.070908	173269.296875
201.289001	417233.90625
202.872498	459502.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125545
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucuronolactone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1
INCHIAUX=UYUXSRADSPPKRZ-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125545
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125545
SCANS=5934
51.023701	622676.125
52.654701	131081.296875
53.002899	261582.59375
55.0186	6004284.0
57.034302	8381373.0
59.0135	8726969.0
67.0187	453570.1875
67.656303	119006.601562
69.034103	137377.703125
71.013496	1437813.0
72.992897	242451.09375
83.013496	1129246.0
84.016701	141100.0
84.021301	2460572.0
85.029099	36911700.0
95.013397	7507427.0
103.003304	422710.09375
113.0242	24674210.0
185.638397	154802.0
201.290405	365810.6875
202.872299	371781.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125546
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucuronolactone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1
INCHIAUX=UYUXSRADSPPKRZ-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125546
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125546
SCANS=5935
59.013599	171370.5
85.029198	1228985.0
95.008301	86934.21875
95.013496	815530.125
103.003601	215399.203125
113.0242	45671480.0
201.071198	217216.5
201.289505	294576.8125
202.873596	316236.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125547
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucuronolactone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1
INCHIAUX=UYUXSRADSPPKRZ-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125547
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125547
SCANS=5936
59.656799	115593.296875
59.982601	100147.898438
68.759903	108577.0
70.5476	111446.101562
78.6101	126565.0
85.029099	1548803.0
95.008797	106803.101562
95.013397	1033924.0
97.82	109281.101562
103.0037	361033.0
113.0242	59301232.0
201.071106	296068.1875
201.291306	313794.59375
202.871902	320076.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125548
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucuronolactone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1
INCHIAUX=UYUXSRADSPPKRZ-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125548
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125548
SCANS=5937
53.470299	108085.101562
57.034901	116064.898438
69.3983	114054.703125
75.994003	86391.046875
80.376602	96145.15625
85.029099	1666437.0
95.013397	1222968.0
97.382599	140253.90625
103.003098	400009.0
113.0242	61085912.0
113.356003	137274.59375
116.573898	129578.101562
201.071198	209694.0
201.289597	428192.1875
202.873093	349821.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125549
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucuronolactone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1
INCHIAUX=UYUXSRADSPPKRZ-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125549
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125549
SCANS=5938
54.009499	122369.703125
57.395302	120987.101562
58.979599	121997.898438
59.935501	140774.40625
85.029099	1693435.0
95.013298	1008209.0
103.003799	343035.59375
104.511597	149638.5
108.489502	138243.09375
108.765701	129003.101562
113.0242	58468528.0
157.402802	140223.5
201.070206	321805.59375
201.288803	427825.5
202.873993	416257.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125550
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucuronolactone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O
INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1
INCHIAUX=UYUXSRADSPPKRZ-SKNVOMKLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125550
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125550
SCANS=5939
50.060299	132691.296875
59.932999	154915.09375
66.669899	146377.40625
85.029099	1605753.0
95.013397	789637.375
98.288399	151566.703125
103.003601	429567.40625
113.0242	50998288.0
167.517502	161763.40625
199.245407	161361.40625
201.071503	476886.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125551
PEPMASS=258.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucosamine 6-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125551
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125551
SCANS=5940
55.327999	3534.060059
59.013599	17499.150391
59.0172	7551.109863
62.964199	7109.350098
78.953102	140888.40625
78.958702	3712996.0
78.9646	662560.625
78.967499	132061.09375
95.099602	3958.909912
96.961601	142197.09375
96.969299	4078941.0
96.977203	543843.3125
96.980904	141442.0
100.040298	5082.129883
111.962601	3994.47998
138.979996	258095.703125
138.993393	19537.060547
150.980392	6625.509766
168.990799	15692.709961
180.991196	5512.790039
199.001099	406722.3125
199.0242	22381.089844
199.033096	12365.879883
222.017502	8889.799805
240.027695	306583.6875
240.0569	13000.669922
240.070404	10666.820312
241.011703	17507.919922
258.0383	539213.6875
258.071808	22496.130859
258.086212	14675.330078
259.022186	38437.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125552
PEPMASS=258.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucosamine 6-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125552
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125552
SCANS=5941
59.013599	27096.410156
62.964401	8857.730469
78.953102	179783.09375
78.958801	4895304.0
78.9646	810367.125
78.967499	175552.59375
96.9617	169959.296875
96.969299	5256859.0
96.977203	651087.625
96.980904	185503.203125
138.980103	287346.5
138.993393	21354.029297
168.990997	29005.189453
170.835999	9578.129883
199.001205	503894.5
201.950104	13503.19043
222.019699	18142.910156
240.027893	379806.0
241.013504	12894.379883
258.038513	656212.875
259.022705	24828.019531
260.768799	8518.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125553
PEPMASS=258.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucosamine 6-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125553
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125553
SCANS=5942
53.7906	8434.349609
59.013901	13867.080078
59.016998	8346.0
62.089901	8850.799805
78.953102	163573.0
78.958801	4703715.0
78.9646	796674.125
78.967499	176963.59375
79.863098	8824.040039
96.961601	169712.59375
96.969299	5191726.0
96.977203	654943.625
96.981003	188256.796875
137.996994	10062.950195
138.979996	279761.6875
138.993301	24229.0
150.980896	9517.410156
168.990707	18663.480469
173.517899	20513.349609
176.451996	8099.009766
199.001205	522647.8125
199.023895	22168.970703
222.017395	14326.030273
240.027893	383672.3125
241.012497	14271.049805
257.717712	7686.27002
258.038391	669232.125
258.071808	29231.320312
259.022614	28809.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125554
PEPMASS=258.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucosamine 6-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125554
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125554
SCANS=5943
54.575199	8159.669922
59.013699	18121.310547
59.016899	11832.849609
69.345497	7899.149902
70.269798	8462.839844
74.179901	8615.280273
78.953102	155562.59375
78.958801	4255104.0
78.9646	702712.625
78.967499	153332.09375
83.8554	8051.160156
96.961601	147943.40625
96.969299	4599452.0
96.977203	566315.625
96.980904	164214.296875
138.979996	258662.796875
168.991196	21626.890625
199.001205	455515.0
202.791	7697.5
220.393097	8807.070312
240.027893	318245.3125
241.011703	9043.860352
254.584595	7800.47998
258.038513	629393.375
259.02301	22522.060547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125555
PEPMASS=258.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucosamine 6-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125555
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125555
SCANS=5944
50.8153	7084.149902
59.013699	18489.119141
61.227299	8899.400391
63.887001	8873.55957
78.953102	128010.0
78.958801	3299640.0
78.9646	538685.8125
78.9674	114029.296875
89.948601	9292.049805
96.9617	120482.0
96.969299	3772304.0
96.977203	457162.09375
96.980904	126536.296875
97.792503	9096.379883
137.995895	9476.419922
138.979996	233960.703125
173.498199	18655.259766
199.001099	400166.3125
222.018997	12507.660156
240.027893	291671.09375
241.011902	9352.330078
258.038513	491785.40625
259.022308	25536.720703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125556
PEPMASS=258.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucosamine 6-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125556
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125556
SCANS=5945
70.535698	8858.669922
73.9636	7359.379883
78.9589	757521.3125
78.9646	109070.898438
78.967499	27169.179688
82.605904	9215.910156
96.9617	132149.90625
96.969299	4241206.0
96.977203	488958.90625
96.980904	149115.09375
115.866997	8962.379883
137.995605	22558.890625
138.980194	72609.148438
150.979904	25569.439453
168.990799	57976.570312
180.990601	49710.738281
199.001205	3897468.0
199.0242	185217.90625
199.033707	109502.601562
202.101196	456.549988
222.017303	84931.210938
223.004303	11276.519531
240.027893	3224495.0
240.057297	133477.296875
240.069901	96258.0
241.011902	217896.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125557
PEPMASS=258.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucosamine 6-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125557
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125557
SCANS=5946
67.659798	7169.040039
71.204803	8891.900391
78.9589	689037.125
78.9646	101271.898438
78.967598	24737.929688
94.097504	8376.030273
96.9617	136344.0
96.969299	4286735.0
96.977203	523122.8125
96.980904	144019.09375
137.995895	22284.810547
138.007095	8258.700195
138.980103	72668.570312
150.980896	18162.789062
168.990601	77646.382812
180.990997	45981.019531
199.001205	3804693.0
199.0242	188741.296875
199.033707	114557.5
202.101395	496.859985
204.992798	11581.299805
222.016907	81223.203125
223.002594	11673.530273
240.027893	3206141.0
240.057098	142800.5
240.070297	101052.0
241.011902	195025.40625
242.938599	8200.610352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125558
PEPMASS=258.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucosamine 6-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125558
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125558
SCANS=5947
78.9589	289095.8125
78.964699	43561.691406
96.961601	61163.320312
96.969299	1904251.0
96.977203	227586.40625
96.980904	64682.589844
105.542603	8118.100098
118.138496	8212.490234
137.996399	12770.980469
138.980103	37326.589844
142.370102	7685.390137
150.981201	19887.179688
168.990707	28595.710938
175.123596	8145.370117
180.991104	18921.960938
182.7733	8842.519531
188.872406	8256.080078
199.001205	1782593.0
199.0242	84318.4375
199.033798	54650.078125
202.101303	614.849976
205.4617	8410.580078
222.017197	35191.71875
229.828094	8925.950195
240.027893	1518997.0
240.057205	66123.273438
240.069794	43701.898438
241.011902	118208.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125559
PEPMASS=258.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucosamine 6-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125559
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125559
SCANS=5948
59.013599	28687.740234
59.217602	8289.879883
62.177898	8902.639648
66.305496	7819.029785
78.958801	4469929.0
78.967201	108683.601562
81.577103	9686.30957
95.416397	7643.52002
96.705299	9757.320312
96.969299	5099594.0
101.667503	8465.650391
112.474098	10799.129883
137.995804	10509.419922
138.980103	242729.40625
154.574295	9517.849609
168.990097	12976.929688
180.7173	9098.959961
199.001495	493540.09375
201.287003	19124.699219
202.875397	14242.19043
222.017105	13851.410156
240.027802	366982.40625
241.008408	9262.200195
258.038696	517881.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125560
PEPMASS=258.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucosamine 6-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125560
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125560
SCANS=5949
54.171101	7729.439941
57.298199	8990.910156
59.013901	11904.150391
65.801697	9653.219727
73.749496	7354.890137
78.959	4115221.0
96.969498	4654246.0
107.312103	8190.879883
108.095596	7747.910156
125.940903	7963.819824
138.980103	248098.40625
154.377594	9603.790039
162.847397	8719.769531
168.990799	24565.650391
173.483597	17686.25
199.001404	467645.8125
201.291107	18111.029297
202.870697	21454.789062
222.017197	10578.839844
240.027603	337599.0
241.008698	8141.029785
255.709396	8468.679688
258.038513	510833.3125
259.02121	13534.639648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125561
PEPMASS=258.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucosamine 6-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125561
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125561
SCANS=5950
57.355701	8825.299805
59.013699	27242.070312
78.958801	4497117.0
79.649803	10426.509766
88.925797	8616.349609
91.374298	8469.200195
91.711899	10701.389648
96.706703	11375.349609
96.969299	5104636.0
97.233704	14538.150391
138.979996	243790.59375
168.990402	18737.289062
192.378494	10184.370117
199.001495	468863.40625
201.070007	16447.470703
201.288498	33100.730469
202.873093	39490.390625
222.017593	15860.849609
240.027893	357260.8125
258.038696	468449.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125562
PEPMASS=258.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucosamine 6-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125562
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125562
SCANS=5951
59.013901	20106.689453
71.074402	8353.360352
78.765602	10868.080078
78.958801	4246836.0
79.153099	9407.459961
96.969299	4846284.0
97.233299	11298.160156
122.901398	9330.139648
138.979996	227865.296875
148.149002	8339.980469
150.980698	11538.030273
168.990295	22532.599609
199.001297	491543.5
201.071106	11828.360352
201.289001	28286.369141
202.873596	28975.599609
222.018799	13490.929688
240.027695	337995.8125
258.038513	496671.3125
259.020813	9719.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125563
PEPMASS=258.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucosamine 6-phosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125563
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125563
SCANS=5952
52.609798	6701.160156
53.543999	7337.339844
59.013599	25812.970703
59.178001	6644.200195
74.242798	7407.790039
78.9589	3988524.0
96.658096	7371.149902
96.969398	4261554.0
97.028999	8398.919922
97.4636	7213.560059
117.010902	7148.419922
117.595299	9620.099609
129.765793	7412.830078
138.979996	214774.40625
168.990295	19106.539062
179.628601	7827.629883
199.001404	424533.3125
201.069504	10554.0
202.871902	9147.349609
222.018097	11423.75
232.935806	8439.959961
240.027695	303768.8125
258.038513	410871.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125564
PEPMASS=258.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucosamine 6-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125564
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125564
SCANS=5953
78.766403	5970.319824
78.959099	389198.59375
79.376404	8095.209961
96.969498	2506253.0
137.996506	26327.609375
138.980103	38529.929688
150.980606	10697.910156
168.990707	57910.699219
180.990799	23069.570312
199.001495	3052748.0
199.779007	9096.450195
200.005997	12493.429688
201.070999	15454.120117
201.289001	43075.351562
202.872803	43108.351562
203.030502	7994.709961
222.017197	45318.941406
226.769501	6976.220215
240.027695	2167628.0
241.011597	60623.671875
241.034607	9484.860352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125565
PEPMASS=258.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucosamine 6-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125565
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125565
SCANS=5954
78.555801	8592.019531
78.959099	448831.1875
81.977898	11152.830078
96.969498	2996357.0
137.996399	29453.130859
138.980103	42342.589844
150.9814	15620.110352
168.990707	75320.601562
173.485199	11716.110352
180.990601	25060.779297
199.001495	3587161.0
200.005203	21887.689453
201.070404	18184.339844
201.287994	58900.28125
202.8741	48986.128906
204.993393	10711.540039
222.017502	63664.078125
240.027695	2655239.0
241.011505	69273.257812
241.034897	19568.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125566
PEPMASS=258.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucosamine 6-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125566
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125566
SCANS=5955
78.953796	17312.919922
78.959099	372917.3125
96.969498	2807907.0
137.996796	22487.689453
138.980301	45048.78125
150.980804	15922.339844
152.661606	9833.299805
168.990707	70927.6875
169.004898	10616.650391
180.991196	27234.060547
199.001495	3545155.0
200.004807	20150.539062
201.070908	16916.779297
201.289001	44719.019531
202.872406	47466.371094
222.017303	44213.511719
240.027802	2471808.0
241.011597	73030.203125
241.035706	12675.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125567
PEPMASS=258.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucosamine 6-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125567
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125567
SCANS=5956
78.959099	388245.90625
96.969498	2723745.0
137.996094	27658.119141
138.980392	33655.199219
150.980499	15096.919922
168.990799	67210.0625
173.485596	16819.410156
180.990494	23967.539062
199.001495	3328086.0
200.005295	25379.089844
201.071594	22298.369141
201.292801	30485.800781
202.870102	28540.359375
222.017395	50078.859375
240.027695	2353404.0
241.011597	66725.726562
241.034897	11842.160156
261.866608	9087.030273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125568
PEPMASS=258.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Glucosamine 6-phosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1
INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125568
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125568
SCANS=5957
78.959099	371396.0
81.852097	8691.019531
96.969498	2316956.0
136.569199	8316.150391
137.996399	33623.761719
138.980194	43815.480469
150.980606	17465.839844
168.990601	67316.226562
180.990204	30347.869141
199.001495	2968358.0
200.005798	19374.210938
201.070694	24297.570312
201.291306	43756.210938
202.870804	43717.769531
222.017593	43443.449219
240.027695	2201809.0
241.011307	70039.726562
241.034897	12816.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125569
PEPMASS=322.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cytidine 5?-monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125569
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125569
SCANS=5958
63.679699	7534.580078
67.029999	27616.259766
74.379799	7700.22998
78.953201	92579.351562
78.958801	2407448.0
78.9646	395039.09375
78.967499	79632.570312
85.9506	7775.02002
96.9617	31500.25
96.969398	981087.625
96.977303	122115.703125
96.981102	32541.580078
101.024597	13686.679688
109.041	10069.30957
110.035797	81946.226562
125.612999	7384.399902
136.040497	8454.200195
138.979996	119691.296875
150.979996	59113.519531
168.736404	7819.890137
181.061996	15674.75
192.992493	16672.330078
199.987503	9375.030273
211.001297	49827.910156
249.283798	7514.120117
279.038605	27916.650391
322.045013	420897.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125570
PEPMASS=322.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cytidine 5?-monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125570
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125570
SCANS=5959
67.030197	19390.849609
67.886803	8442.849609
78.953102	71584.140625
78.958801	2105615.0
78.9646	352846.5
78.9674	75598.203125
87.374901	8533.030273
96.9617	27262.480469
96.969299	818561.6875
96.977203	99545.390625
96.981102	34822.820312
101.024498	11646.030273
109.040703	10956.94043
110.035698	69141.523438
110.982903	9426.620117
136.040298	10071.419922
138.979996	97992.179688
143.424393	7999.919922
146.214203	10111.950195
149.230698	8534.519531
150.979904	47609.640625
175.822006	7740.910156
180.611298	8865.769531
181.062805	12103.879883
192.991592	15699.110352
211.001099	53157.269531
279.0383	33864.339844
322.044495	415900.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125571
PEPMASS=322.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cytidine 5?-monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125571
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125571
SCANS=5960
52.293701	5406.609863
67.029999	15314.889648
78.953102	61320.640625
78.958801	1762233.0
78.9646	278705.90625
78.9674	68897.84375
79.441902	5016.779785
86.782898	5884.5
96.969299	745114.875
96.977203	89578.453125
96.981003	27695.050781
101.024902	9832.700195
109.041397	6839.47998
110.035698	64999.730469
116.636398	5945.839844
136.040604	11342.910156
138.979996	85420.953125
150.979996	30736.759766
174.085602	5677.910156
181.062607	18831.740234
192.991699	9282.150391
198.820404	5533.370117
211.001495	47503.210938
279.038696	17836.050781
322.045013	325172.5
322.089386	12973.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125572
PEPMASS=322.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cytidine 5?-monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125572
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125572
SCANS=5961
96.969398	386504.0
105.588203	4010.959961
107.024902	37736.28125
109.033203	5671.279785
109.040604	76470.960938
113.0243	17123.689453
136.040298	47253.339844
138.980194	96975.703125
145.041	13516.070312
150.979996	63316.238281
155.936203	4874.810059
163.051407	35607.738281
181.061905	316142.09375
192.990906	48557.589844
202.057205	361.519989
211.001404	698341.1875
242.960495	4597.97998
254.990799	4945.660156
274.972412	5918.740234
275.9758	41094.328125
276.884003	5638.490234
279.039307	426192.5
322.045105	4840.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125573
PEPMASS=322.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cytidine 5?-monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125573
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125573
SCANS=5962
90.093399	6500.370117
96.969498	684921.125
107.025002	64951.359375
109.040703	136375.796875
113.024399	29968.679688
116.401199	6124.799805
136.040298	83220.203125
138.980194	164637.90625
140.035095	10577.929688
145.041107	13821.820312
150.980103	129683.101562
151.051193	8317.280273
158.848801	8299.55957
163.051193	66226.46875
181.061905	539750.375
192.737	6794.040039
192.990799	83809.8125
194.947006	6219.709961
202.056702	461.690002
211.001297	1217236.0
259.024902	9705.950195
275.975494	34316.128906
276.883392	7067.669922
279.03891	699991.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125574
PEPMASS=322.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cytidine 5?-monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125574
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125574
SCANS=5963
51.0438	26203.759766
67.030098	140590.296875
76.627502	24127.179688
78.7658	34519.289062
78.9589	15585530.0
79.152702	37660.820312
96.969398	6695413.0
101.023903	96019.210938
109.040604	54629.851562
110.036003	560115.375
113.0243	30493.070312
136.040802	37748.421875
138.980103	672694.8125
146.203995	26324.150391
150.980103	322595.1875
163.050797	30459.210938
173.484894	38794.570312
181.061905	151757.0
192.990906	112628.296875
201.070099	36678.378906
201.289505	98607.648438
202.872604	90262.953125
211.001297	457753.6875
279.039093	279554.6875
308.27829	34680.050781
322.0448	4365888.0
323.047699	167573.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125575
PEPMASS=322.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cytidine 5?-monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125575
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125575
SCANS=5964
53.905499	28339.240234
63.035301	29881.789062
64.416496	26795.410156
64.849197	27746.0
67.029999	178918.40625
78.766197	36314.890625
78.9589	16906520.0
79.152496	44045.808594
96.969398	7103245.0
101.0243	126488.203125
109.040703	47137.5
110.035896	530152.1875
116.203003	27515.740234
136.040298	58495.789062
138.980103	823521.875
150.980194	344315.8125
163.051895	48410.589844
168.990295	49480.628906
173.487305	32955.371094
181.061905	152434.296875
192.990906	153170.296875
201.290405	109604.796875
202.871704	100813.703125
205.312805	29798.779297
211.001297	459570.3125
279.038605	288259.09375
322.044708	5019778.0
323.047211	206314.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125576
PEPMASS=322.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cytidine 5?-monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125576
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125576
SCANS=5965
55.8927	34202.289062
67.030098	135609.09375
78.9589	16410100.0
96.969398	6707444.0
101.0243	95405.523438
109.040604	36836.21875
110.036003	548373.375
113.0243	37128.578125
136.040695	48152.839844
138.980103	732261.1875
150.980103	307689.90625
163.051407	45750.199219
173.504395	29257.269531
181.061905	176854.796875
182.363205	27324.160156
192.990707	129546.5
201.071106	42132.171875
201.290298	85465.523438
202.871597	91293.6875
211.001205	481525.6875
223.360901	36470.289062
236.923996	34784.570312
279.03891	269905.6875
300.479614	36563.28125
322.0448	4881492.0
323.047913	180399.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125577
PEPMASS=322.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cytidine 5?-monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125577
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125577
SCANS=5966
67.029999	192999.40625
72.447998	26986.560547
73.029099	27657.019531
78.9589	15137970.0
96.969398	6290775.0
101.0243	119142.203125
110.036003	527252.3125
113.023903	33832.558594
124.009102	32598.769531
136.040405	78557.242188
138.980103	609738.3125
150.980301	270696.3125
163.053207	36813.46875
181.061996	150764.5
192.990204	107915.296875
211.001205	445992.90625
279.038605	236370.90625
322.0448	3628186.0
323.048492	169644.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125578
PEPMASS=322.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cytidine 5?-monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125578
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125578
SCANS=5967
67.029999	118796.398438
78.9589	13018180.0
96.969398	5147734.0
101.0242	59324.929688
103.261299	23288.289062
109.040398	42031.171875
110.036102	368845.8125
113.024498	27916.410156
136.040497	70729.070312
138.980103	567480.8125
150.980392	232514.59375
163.051697	47650.789062
181.061707	110234.203125
192.990295	105445.601562
201.071793	37159.988281
201.285904	52974.941406
202.875305	43719.828125
210.451508	22462.169922
211.001297	356065.1875
234.037994	25871.390625
279.038696	200762.703125
322.044708	3492238.0
323.047791	108878.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125579
PEPMASS=322.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cytidine 5?-monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125579
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125579
SCANS=5968
96.969498	1468389.0
104.3423	27656.949219
107.025101	71492.28125
109.041	156077.59375
113.024597	67067.5
136.040405	126752.5
138.980194	278452.40625
150.980392	218780.0
163.051193	124431.703125
167.315399	22199.339844
173.485199	43817.351562
181.061798	1226844.0
182.064697	32974.050781
192.990997	165782.703125
201.071106	46847.851562
201.283905	37449.058594
202.878799	42674.550781
211.001404	2550328.0
279.038605	1692304.0
280.041595	43921.351562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125580
PEPMASS=322.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cytidine 5?-monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125580
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125580
SCANS=5969
96.969498	1456956.0
107.025101	104113.898438
109.041	173011.796875
113.024597	43364.738281
120.747498	28856.289062
136.040802	120116.796875
138.980301	277691.59375
150.980392	184736.0
163.051605	103753.398438
181.061798	1146819.0
192.990997	177411.203125
195.098297	28796.839844
201.070694	51902.898438
201.286606	61518.921875
202.874802	62849.578125
211.001404	2434854.0
212.005096	38421.460938
279.038605	1629224.0
280.040497	33989.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125581
PEPMASS=322.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cytidine 5?-monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125581
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125581
SCANS=5970
85.156403	27668.560547
96.969498	1238415.0
100.2164	27201.330078
107.025002	108719.601562
109.040802	154142.0
113.024498	66212.476562
120.662399	28741.869141
136.0289	31316.929688
136.040497	128556.101562
138.980103	212032.90625
150.980392	184706.796875
163.053207	58753.691406
168.990295	44930.339844
174.210297	27650.859375
181.061798	1024783.0
192.990799	111530.296875
201.071198	57897.570312
201.2901	120720.796875
202.871994	103308.898438
211.001404	2013431.0
212.005493	62252.710938
279.038788	1520212.0
280.041687	54875.089844
302.994598	31099.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125582
PEPMASS=322.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cytidine 5?-monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125582
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125582
SCANS=5971
96.969704	1044310.0
96.976799	56973.980469
102.1838	23267.720703
107.025497	80380.0
109.041	128649.796875
113.024399	37484.230469
136.040695	86294.429688
138.980392	210741.90625
142.285797	25796.400391
150.980606	147414.40625
163.051498	95622.3125
180.463898	21752.880859
181.061798	858687.8125
192.990799	103681.601562
201.072098	69256.789062
201.289993	104328.898438
202.871399	76638.28125
208.417007	31726.029297
211.001404	1855739.0
279.038391	1203947.0
280.041595	39619.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125583
PEPMASS=322.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cytidine 5?-monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125583
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125583
SCANS=5972
85.285202	18399.609375
90.971199	15409.900391
96.969498	780577.8125
107.025299	36766.480469
109.041	89930.4375
113.024597	28285.060547
136.040604	50096.078125
138.980194	141536.5
150.980194	121272.703125
163.051102	65777.171875
181.061798	669444.375
192.990906	63506.691406
201.071198	58452.011719
201.285706	73429.367188
202.876801	68709.890625
211.001404	1274203.0
212.004807	35515.261719
279.038605	901007.875
280.039703	22084.320312
327.749512	23585.189453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125584
PEPMASS=159.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,3-Dimethylglutaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=DUHQIGLHYXLKAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125584
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125584
SCANS=5973
54.951199	5385.459961
58.0061	7540.779785
75.949402	6359.120117
97.065498	22717.470703
115.076103	16152630.0
115.086098	1568130.0
115.090698	554569.5
141.055496	75630.570312
151.622604	7616.620117
159.065994	3000444.0
159.082306	183678.703125
159.089005	100921.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125585
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,3-Dimethylglutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=DUHQIGLHYXLKAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125585
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125585
SCANS=5974
55.132801	850671.0
59.013699	5689622.0
66.118896	861727.1875
84.9384	1647648.0
87.798897	1122380.0
97.065598	4324712.0
99.925598	7404852.0
114.949203	2480530.0
115.076401	484379104.0
116.928497	12348150.0
141.055405	1099756.0
151.624893	1069007.0
158.742401	939868.875
159.066498	181731104.0
184.4561	854232.8125
201.071793	1227943.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125586
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,3-Dimethylglutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=DUHQIGLHYXLKAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125586
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125586
SCANS=5975
51.755501	845073.375
59.013699	4834102.0
64.657402	923235.5
74.6036	1065358.0
97.065903	6075476.0
99.925697	6906941.0
114.737396	929290.625
114.949097	2515898.0
115.076401	450057888.0
116.928497	12703380.0
158.938904	1214304.0
159.066406	172006000.0
161.315994	1134371.0
201.070694	1666449.0
201.291306	3507754.0
202.870697	3556560.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125587
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,3-Dimethylglutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=DUHQIGLHYXLKAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125587
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125587
SCANS=5976
53.008999	907787.3125
59.013599	5535135.0
71.706902	858769.8125
84.938301	1125366.0
97.065498	4655880.0
99.925598	7463836.0
114.948898	2916928.0
115.076302	476929088.0
116.928299	13017690.0
143.925903	1121696.0
158.939606	1533737.0
159.066299	184782496.0
201.072098	1205479.0
201.2892	2751670.0
202.872498	2418391.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125588
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,3-Dimethylglutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=DUHQIGLHYXLKAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125588
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125588
SCANS=5977
57.0382	935671.5
58.093899	996888.3125
59.013599	4337929.0
59.016499	910874.625
68.456596	1102985.0
75.075996	873222.375
88.411003	880654.875
95.841003	923625.875
97.065498	4747805.0
99.925499	8386755.0
114.948997	3458042.0
115.076302	440471200.0
115.418198	1334414.0
116.928299	13640930.0
158.940201	1417087.0
159.066299	165767392.0
201.287704	3883995.0
202.8741	4034384.0
204.491104	942160.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125589
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,3-Dimethylglutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=DUHQIGLHYXLKAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125589
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125589
SCANS=5978
53.247101	1116977.0
53.560101	794310.0
59.013802	3438181.0
72.338501	838095.375
73.810097	942471.875
84.938698	1202323.0
97.065697	4205913.0
99.925499	6319704.0
101.837502	842913.3125
104.6819	969295.5
107.423798	749518.875
114.949203	2630605.0
115.076401	390869088.0
116.928398	11000980.0
140.055206	858983.3125
158.939896	885081.3125
159.066406	154673792.0
161.071106	917037.1875
169.480392	920062.125
196.696503	984867.375
201.292801	2598606.0
202.871201	2150526.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125590
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,3-Dimethylglutaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=DUHQIGLHYXLKAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125590
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125590
SCANS=5979
54.4216	769195.375
70.251602	727078.125
94.123497	909881.375
114.736801	1535821.0
114.948799	2716381.0
115.076103	831494912.0
115.416603	1348942.0
116.928101	5421173.0
141.055298	2860518.0
201.072006	922274.625
201.289795	2103889.0
202.873993	1782800.0
203.753098	842165.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125591
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,3-Dimethylglutaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=DUHQIGLHYXLKAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125591
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125591
SCANS=5980
51.002701	824013.8125
103.369797	948854.125
114.174301	1202928.0
114.736801	1559103.0
114.948997	3785075.0
115.076103	925300480.0
115.417397	2048134.0
116.9282	7503926.0
141.055206	3099189.0
173.484299	1963352.0
201.071396	1646793.0
201.288605	4159627.0
202.873306	3804538.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125592
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,3-Dimethylglutaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=DUHQIGLHYXLKAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125592
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125592
SCANS=5981
50.758499	794193.8125
62.898602	827346.625
74.7603	769764.8125
81.384697	755880.8125
114.737198	1421446.0
114.949097	3250611.0
115.076202	947754304.0
116.9282	6241490.0
141.055603	3988513.0
183.067596	955795.375
201.071198	1240053.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125593
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,3-Dimethylglutaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=DUHQIGLHYXLKAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125593
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125593
SCANS=5982
66.367798	1056512.0
84.235901	897278.625
106.030899	886351.0
106.3703	854812.125
114.7379	1153090.0
114.949203	3954947.0
115.076202	812630784.0
116.9282	6131605.0
141.055695	3291738.0
151.668594	1079163.0
173.502502	1445469.0
201.070908	1081296.0
201.290604	1402154.0
202.870499	2168478.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125594
PEPMASS=159.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3,3-Dimethylglutaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
INCHIAUX=DUHQIGLHYXLKAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125594
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125594
SCANS=5983
57.622799	1065861.0
98.797501	882430.875
114.949303	2992544.0
115.076202	621430080.0
116.928299	3905986.0
141.055603	2624478.0
201.071198	1625374.0
201.290405	2668006.0
202.871796	3020172.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125596
PEPMASS=201.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Leu-ala - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125596
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125596
SCANS=5985
65.145599	38910.910156
68.717903	36124.050781
68.888	33778.269531
72.045403	56652.761719
82.066002	101348.703125
88.0401	13480380.0
88.046898	1842536.0
88.050102	482997.90625
99.056801	34116.46875
112.077301	56262.070312
113.060501	351897.5
129.103104	336930.6875
133.146194	34759.359375
139.957993	35639.429688
140.108002	369606.59375
157.051193	77287.90625
157.134506	6768213.0
157.150406	427551.5
157.157394	231161.59375
157.226593	35031.089844
173.045303	113034.796875
173.060303	35682.0
183.029495	235243.40625
183.113693	260691.40625
189.258698	36169.691406
201.124405	730617.375
202.101303	365.200012
202.126297	129941.5
207.118301	36792.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125597
PEPMASS=201.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Leu-ala - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125597
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125597
SCANS=5986
55.935001	71195.226562
64.868797	68079.53125
82.066101	145603.5
88.033401	508569.5
88.0401	14334230.0
88.046898	2016387.0
88.050201	477794.40625
113.060997	93775.242188
129.103104	291340.1875
140.107803	313267.6875
157.134506	6768589.0
157.150406	450235.09375
167.547302	77208.179688
172.843002	80485.828125
173.499207	392755.5
183.113693	285123.6875
198.058807	74780.148438
201.124298	426308.90625
202.101593	465.25
202.126099	295520.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125598
PEPMASS=201.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Leu-ala - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125598
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125598
SCANS=5987
59.622002	73704.40625
66.953796	85517.34375
71.108597	88390.289062
74.079803	94281.046875
81.024101	87159.78125
88.0401	9395054.0
88.046898	1278284.0
88.050201	369763.1875
95.5681	84064.960938
100.043297	86100.960938
107.740303	85200.171875
127.241302	87121.671875
127.496399	82775.820312
129.103897	170519.796875
140.1082	175539.203125
157.134598	4496336.0
157.149994	273387.5
173.518997	418815.1875
183.115906	144221.796875
186.184402	88425.453125
201.124603	370815.8125
202.101501	521.809998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125599
PEPMASS=201.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Leu-ala - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125599
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125599
SCANS=5988
65.556999	44276.5
69.956596	41128.160156
70.2342	41793.929688
75.622803	41803.96875
78.990196	36295.019531
88.0401	2000867.0
88.046898	279387.09375
90.785797	39086.230469
97.627998	43810.699219
102.730202	42507.339844
130.331696	40079.238281
137.951508	40952.320312
157.134598	948504.8125
157.150208	52633.429688
201.125107	92894.570312
202.101196	635.219971
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125600
PEPMASS=201.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Leu-ala - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125600
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125600
SCANS=5989
50.339401	96997.6875
66.034897	861874.8125
71.013802	143762.90625
72.045403	1123795.0
82.066101	3142667.0
84.081802	411628.90625
85.652496	107106.203125
88.040298	37601648.0
99.056198	672430.3125
102.389297	101000.203125
112.076797	706727.3125
129.103394	1998012.0
140.108093	2726355.0
153.103104	116512.101562
155.119507	269920.1875
157.134796	8992708.0
183.1147	177885.203125
195.427597	104163.601562
201.124603	36197960.0
201.287201	417331.90625
202.874893	365644.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125601
PEPMASS=201.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Leu-ala - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125601
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125601
SCANS=5990
52.281399	149604.90625
62.277802	141937.90625
66.034897	929996.5
71.014099	200852.40625
72.045502	1117977.0
82.066101	4092203.0
84.081802	743955.1875
84.714401	152385.703125
88.040298	49111168.0
97.065399	186441.296875
98.818604	157311.5
99.056297	730222.875
99.759598	142940.59375
107.862297	160849.40625
112.076599	907531.1875
114.161598	141824.296875
129.1035	2889811.0
136.048798	137430.59375
140.108002	3370870.0
145.776398	141926.296875
155.119995	183649.703125
157.134705	13024470.0
173.560699	170548.40625
183.1138	401481.6875
201.124603	48212080.0
201.287292	314963.40625
202.125198	4985934.0
202.8741	377915.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125602
PEPMASS=201.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Leu-ala - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125602
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125602
SCANS=5991
53.362801	157466.703125
62.718201	140803.796875
63.501202	142907.0
66.034897	816922.8125
68.050598	157682.0
71.014198	172142.703125
72.045403	1344938.0
82.066101	3304262.0
84.081596	525772.5
84.104301	154232.203125
86.008698	148750.203125
88.040298	39782352.0
92.904503	165301.90625
99.056198	858430.625
99.062599	151104.5
112.076797	1026917.0
128.446304	148510.0
129.103394	1859969.0
140.108093	2977736.0
155.119202	279528.6875
157.134705	9320714.0
201.124603	37619420.0
201.290298	497190.6875
202.125198	4977511.0
202.871994	465704.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125603
PEPMASS=201.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Leu-ala - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125603
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125603
SCANS=5992
61.3722	185277.203125
66.034897	787603.125
72.045403	773696.3125
82.066101	2692452.0
84.0821	294595.90625
88.040398	33617700.0
89.023903	209990.296875
99.056297	683188.1875
111.1334	218184.90625
112.076599	540922.5
129.103607	2080186.0
140.108002	2801185.0
144.520294	203710.0
157.134705	7368261.0
169.461899	202713.59375
183.114304	317387.3125
201.124695	32129490.0
201.289307	771229.0
202.873306	739796.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125604
PEPMASS=201.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Leu-ala - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125604
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125604
SCANS=5993
56.2038	144253.40625
66.034798	512346.8125
72.045403	626085.125
82.066101	1774573.0
84.081703	333175.6875
88.040298	22774130.0
99.056396	329454.40625
112.076401	467489.59375
121.260201	140225.40625
129.103394	1215619.0
140.108093	1727380.0
157.134705	5777628.0
162.975693	130943.0
172.390396	150101.296875
201.124603	20322130.0
201.291794	393253.40625
202.869293	409863.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125605
PEPMASS=201.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Leu-ala - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125605
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125605
SCANS=5994
66.034698	29459.289062
69.8713	25725.939453
72.045403	243735.0
82.066002	403978.09375
84.081703	71329.953125
88.040298	38602488.0
89.0243	36797.839844
99.056297	59333.140625
102.670097	31765.730469
112.076797	165820.40625
129.103394	803221.5
140.108093	804883.5
155.118698	54676.578125
157.134705	16452280.0
165.950195	33718.890625
183.113602	598248.875
201.124603	2993669.0
202.125305	1089503.0
202.871902	41528.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125606
PEPMASS=201.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Leu-ala - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125606
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125606
SCANS=5995
50.792999	108243.898438
72.045601	250988.90625
82.066101	536278.375
88.040298	58496420.0
88.268501	126492.601562
89.042397	115415.796875
99.056297	149945.09375
112.076797	137973.296875
118.181503	100088.5
119.622101	113802.5
129.1035	1178517.0
140.1082	1147982.0
157.134796	23583290.0
183.113602	972015.5
201.071701	150865.203125
201.124893	852161.3125
201.288605	597234.3125
202.873596	604790.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125607
PEPMASS=201.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Leu-ala - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125607
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125607
SCANS=5996
51.116901	171443.203125
62.4044	151607.90625
72.045403	178589.59375
72.096703	156132.703125
78.443802	170215.0
82.0662	416569.8125
88.040398	36693168.0
129.1035	737897.3125
130.997803	165891.40625
140.108093	543777.375
140.688904	191848.59375
154.987	189575.296875
157.134796	13976080.0
165.513702	184628.09375
173.484894	430779.59375
183.113693	640502.875
201.070694	372173.40625
201.124802	390403.1875
201.289795	737630.5
202.873001	656339.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125608
PEPMASS=201.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Leu-ala - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125608
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125608
SCANS=5997
53.444901	81960.726562
63.772598	67777.648438
66.330002	76650.84375
76.9879	70564.203125
82.066399	91897.742188
88.040298	12381640.0
107.105499	80940.75
113.719398	81635.226562
129.103897	199963.296875
136.029007	87126.703125
140.107803	217702.09375
142.849106	75919.59375
157.134796	4816888.0
166.4888	84643.976562
183.113998	185854.0
187.593506	105788.601562
201.071503	169151.40625
201.124893	82073.671875
201.288193	326383.8125
202.874207	367462.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125609
PEPMASS=201.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Leu-ala - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N
INCHI=InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
INCHIAUX=HSQGMTRYSIHDAC-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125609
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125609
SCANS=5998
54.6194	31448.019531
57.467701	30541.519531
64.315002	32239.570312
82.065903	58123.621094
88.040298	6467201.0
96.397301	29885.820312
100.8918	33653.519531
120.944504	31402.710938
129.103302	98559.640625
140.108093	101302.898438
154.317093	30062.689453
157.134796	2613351.0
173.484406	65116.441406
175.263306	38344.191406
183.113205	84743.59375
201.070999	68025.953125
201.123001	68795.203125
201.291794	38576.480469
202.870697	42293.121094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125610
PEPMASS=241.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Thymidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125610
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125610
SCANS=5999
63.843102	7675.879883
81.655899	8400.30957
82.066002	9806.480469
93.969002	8415.509766
106.066704	19233.789062
108.045303	49287.429688
111.045097	18838.960938
121.206299	9212.419922
125.0355	2593080.0
125.046898	223333.09375
125.051903	92616.203125
126.055901	231835.203125
126.067299	21344.310547
127.051598	26504.349609
136.076599	27755.019531
150.055893	124061.703125
151.051102	2327642.0
151.066101	158994.09375
151.072693	74716.640625
154.088303	13535.660156
155.035095	25662.730469
160.127594	8136.399902
168.066605	96226.007812
173.499695	15073.009766
180.067001	19787.369141
193.061798	85001.882812
194.991501	16371.519531
198.077103	281743.5
202.101303	565.030029
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125611
PEPMASS=241.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Thymidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125611
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125611
SCANS=6000
98.723503	8355.650391
106.065804	13764.349609
108.045197	28469.109375
125.0355	1730435.0
125.046898	164317.59375
125.052002	64808.519531
126.055901	143663.5
127.051201	13221.610352
129.263107	9286.629883
136.077896	15761.650391
136.743896	8935.769531
150.055801	76789.671875
151.051102	1488282.0
151.066299	109103.601562
151.0728	47226.550781
155.035995	19199.570312
168.066605	53667.410156
168.804993	7860.620117
173.5186	16140.519531
180.067307	9753.0
181.060501	8771.900391
193.061493	62670.789062
194.991302	29088.650391
198.077103	184221.0
202.101395	809.969971
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125612
PEPMASS=241.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Thymidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125612
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125612
SCANS=6001
80.856102	7940.700195
102.2556	7633.560059
103.773003	7089.990234
125.0355	399833.6875
125.046799	33169.898438
126.055801	36048.21875
141.384796	8025.549805
141.398804	9742.120117
150.055695	18115.310547
150.067703	9122.849609
151.051102	313325.90625
194.991302	29377.169922
198.077194	47685.769531
202.101395	644.809998
216.542099	8225.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125613
PEPMASS=241.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Thymidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125613
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125613
SCANS=6002
55.856098	8303.879883
59.013599	11819.719727
59.237999	8935.919922
79.957199	10417.080078
92.9953	17050.349609
106.113098	12009.790039
108.045502	23669.480469
116.995697	27743.279297
122.0616	17534.490234
125.025002	16327.719727
125.035698	238277.796875
126.056198	18747.830078
131.663193	8770.110352
132.030106	24194.029297
137.001495	20166.630859
143.202301	8622.030273
150.055801	34911.429688
151.0513	710793.8125
157.009201	10472.990234
168.065994	15340.0
176.995102	8523.330078
184.001297	20400.630859
193.061707	17737.869141
198.077393	52707.308594
201.291595	18059.710938
202.871002	20761.220703
210.551804	8722.709961
241.082794	2144371.0
242.085999	27367.900391
242.116501	8408.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125614
PEPMASS=241.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Thymidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125614
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125614
SCANS=6003
63.048698	8198.660156
92.995903	17446.769531
95.515404	8877.730469
108.045303	20338.070312
116.9963	21699.669922
122.061501	13622.589844
125.0252	17209.339844
125.035797	214527.5
126.055801	20549.009766
131.972107	8414.129883
132.029602	9602.849609
137.0009	19846.089844
141.857407	9626.349609
150.056198	31577.099609
151.0513	584078.8125
157.007904	12428.0
173.485794	9901.110352
176.894302	9183.179688
184.001999	40967.480469
193.062805	15925.700195
198.077805	36158.621094
201.289307	15990.879883
202.872406	11904.280273
241.082794	1935071.0
242.086105	12752.80957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125615
PEPMASS=241.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Thymidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125615
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125615
SCANS=6004
59.013699	19775.390625
78.581802	9266.900391
79.289001	8487.870117
84.595901	8842.169922
92.995499	12060.259766
108.045197	21195.259766
116.995697	27750.830078
122.061501	19328.330078
125.024902	19392.349609
125.035698	214310.59375
126.056198	19020.820312
132.030807	12597.669922
137.002396	15905.469727
141.8564	10035.879883
150.056198	38180.96875
151.0513	585622.125
157.007996	15141.980469
158.987	8297.150391
168.066406	20209.279297
184.002106	25129.179688
193.061401	11039.639648
198.077103	44206.011719
201.291397	17064.890625
202.870895	16424.25
241.082794	1877681.0
242.086197	32830.03125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125616
PEPMASS=241.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Thymidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125616
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125616
SCANS=6005
59.013802	19568.599609
61.9884	10114.480469
69.795403	8080.330078
72.246101	8618.389648
72.276001	9299.969727
75.93	8167.209961
79.957199	15581.799805
83.399498	7507.160156
92.995697	18979.189453
106.065804	8181.660156
108.045197	25191.509766
116.995796	38524.140625
122.060799	18187.820312
125.025002	16700.109375
125.035599	248844.59375
126.056503	22713.449219
129.262604	8451.25
137.001007	19476.369141
148.766998	8325.580078
150.056305	34541.410156
151.0513	637126.8125
152.055405	11484.400391
157.008698	8541.530273
158.987595	11719.80957
184.001404	41195.328125
193.062302	18668.220703
198.077499	32865.800781
241.082794	1882664.0
241.574493	14416.410156
242.086502	20127.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125617
PEPMASS=241.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Thymidine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125617
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125617
SCANS=6006
59.013802	16026.570312
61.293301	8874.089844
61.988098	13598.200195
66.069199	10122.950195
79.957497	15099.700195
89.727997	8925.839844
92.995796	15810.450195
100.815002	7591.200195
108.045502	23353.050781
116.995598	35038.589844
122.061096	15757.459961
125.025002	11485.280273
125.035698	203372.296875
126.055801	15280.660156
132.030106	13231.259766
137.001907	13488.349609
150.056198	24345.019531
151.0513	539444.125
157.008606	16074.790039
168.067093	11366.299805
172.760895	9059.009766
184.002396	20827.949219
184.503296	12798.240234
193.062195	11529.169922
198.076996	43232.289062
201.293198	10709.549805
202.868805	10760.55957
221.893707	8414.469727
241.082901	1622772.0
242.087097	23602.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125618
PEPMASS=241.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Thymidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125618
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125618
SCANS=6007
65.4571	9422.240234
81.651299	8511.549805
94.029503	11943.320312
106.066299	25799.269531
108.045502	105035.703125
111.044899	22903.330078
124.076698	18436.130859
124.652	10429.919922
125.035599	5086012.0
126.039597	13204.389648
126.056099	302404.6875
127.051498	48993.121094
132.030304	87315.070312
136.076797	36130.769531
150.056	199946.796875
151.0513	5584613.0
154.087204	19288.519531
155.0354	25810.140625
156.029404	11001.580078
167.081894	15507.519531
168.066696	180460.296875
176.996597	11115.259766
177.014603	16659.050781
180.066498	40329.910156
184.001694	72669.132812
184.503906	14002.769531
193.061905	188737.59375
198.077393	982489.375
201.290802	32810.980469
202.870697	34819.691406
202.892899	10240.400391
221.004105	24820.109375
242.085999	501032.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125619
PEPMASS=241.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Thymidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125619
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125619
SCANS=6008
80.491096	9253.849609
106.066101	19141.369141
108.045403	111204.703125
111.044998	33876.480469
125.035599	4967949.0
126.039703	14417.839844
126.056099	272092.8125
127.051498	39270.640625
128.1362	10240.469727
132.030304	96196.023438
136.076797	39051.96875
147.236404	9228.269531
149.221298	11067.959961
150.056107	180100.796875
150.068695	16344.160156
151.0513	5239182.0
151.565094	13325.740234
152.054901	16387.609375
154.087708	19917.25
155.035995	21060.759766
167.082306	16713.380859
168.066696	185362.203125
176.994598	12032.179688
177.014603	16020.80957
180.066605	39940.191406
182.630402	9911.450195
184.001694	87472.070312
184.503906	14801.700195
193.061905	167760.40625
198.077393	941477.1875
200.998703	10576.030273
201.071106	23121.550781
201.287598	46827.898438
202.874893	45501.328125
211.072403	9463.740234
221.004898	16672.580078
223.073395	12476.349609
242.085907	444986.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125620
PEPMASS=241.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Thymidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125620
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125620
SCANS=6009
69.319	8987.969727
94.029297	15688.889648
96.258102	9032.219727
106.066002	20549.369141
108.045601	87649.6875
111.045303	22917.820312
125.035599	4610650.0
126.039497	12556.879883
126.056099	269186.5
127.041901	9819.959961
127.051399	48754.679688
132.030197	85745.507812
136.076797	37129.488281
150.056107	187653.796875
151.0513	4983724.0
152.054993	12284.459961
154.087708	17724.5
155.035095	27381.150391
167.082199	10531.089844
168.066605	162140.703125
177.014801	18325.740234
180.066498	40869.570312
184.001495	55910.851562
184.503998	18565.449219
193.061798	198000.90625
195.928101	10028.25
198.077393	888163.8125
200.997192	14146.790039
201.070206	13228.320312
201.2836	22270.279297
202.878006	19477.660156
221.004105	21164.550781
222.983002	14456.280273
242.086105	344623.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125621
PEPMASS=241.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Thymidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125621
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125621
SCANS=6010
64.109001	7902.959961
80.938103	7949.200195
106.0662	22427.130859
108.045601	93877.289062
111.044998	26240.650391
121.239502	8657.580078
122.0625	10647.5
124.076599	15528.450195
125.035698	4682659.0
126.056099	261337.703125
127.051399	39724.078125
132.030197	80403.15625
136.076706	31802.060547
149.669495	9124.110352
150.056107	202326.796875
150.537704	9090.900391
151.0513	5097960.0
152.054993	17782.220703
154.087708	20001.980469
155.036102	21119.650391
157.007507	11976.950195
168.066696	174205.703125
173.483597	11853.730469
177.015793	20525.890625
180.066696	45551.179688
180.991104	16340.910156
184.001694	88858.890625
184.504105	39013.269531
193.061905	175650.5
194.891006	10909.089844
198.077393	876556.625
200.997498	13550.200195
201.070496	14117.709961
201.286102	29279.740234
202.875595	29232.119141
221.003906	26753.330078
223.072006	11055.120117
242.085907	364391.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125622
PEPMASS=241.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Thymidine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125622
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125622
SCANS=6011
66.305702	8844.540039
82.144203	11171.209961
88.124298	8945.719727
106.066002	19671.240234
108.045502	79824.148438
111.045601	24598.099609
114.4627	12200.339844
125.035698	4347330.0
126.056198	248618.5
127.051498	34348.410156
132.030304	78691.726562
136.076706	28048.349609
150.056107	170827.203125
151.0513	4621912.0
152.054993	13140.070312
154.087494	20903.009766
155.0354	18956.320312
157.008896	12245.990234
167.081299	12106.040039
168.066696	149825.0
177.013794	17755.369141
180.066895	30965.480469
180.991196	10557.320312
184.001694	86367.84375
184.504593	37342.5
193.061905	159888.796875
194.890701	14864.709961
198.077393	810482.3125
200.996994	14931.379883
201.071793	18738.349609
203.341095	10284.240234
221.004105	29861.890625
242.0858	251771.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125623
PEPMASS=149.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Desmeninol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCCC(C(=O)O)O
INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125623
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125623
SCANS=6012
57.034302	1303760.0
57.037701	306259.8125
61.089199	195365.40625
64.0933	222393.5
72.992996	355882.6875
82.572403	197378.796875
93.790703	224816.5
101.024101	4183262.0
112.274696	220989.203125
119.949402	209334.59375
137.254898	216558.90625
149.027603	19148780.0
149.042404	1008970.0
173.498901	884312.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125624
PEPMASS=149.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Desmeninol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCCC(C(=O)O)O
INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125624
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125624
SCANS=6013
56.176701	286952.1875
57.0345	762464.1875
57.0373	341388.90625
100.433899	315976.8125
101.0242	3072114.0
149.027695	17113490.0
149.042404	1018625.0
183.026901	373116.5
202.101501	227.699997
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125625
PEPMASS=149.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Desmeninol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCCC(C(=O)O)O
INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125625
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125625
SCANS=6014
57.034599	514356.6875
71.880898	339954.6875
84.3545	253295.796875
101.0242	2624282.0
109.834702	279467.0
110.839104	270678.09375
118.4076	332216.8125
149.027695	13853280.0
149.042496	758908.625
161.352097	318430.5
173.521698	576738.625
189.042603	348521.09375
193.108902	309027.59375
202.1017	241.059998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125626
PEPMASS=149.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Desmeninol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCCC(C(=O)O)O
INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125626
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125626
SCANS=6015
54.157398	256707.296875
57.0345	530117.3125
57.0373	295866.5
74.115196	225870.59375
101.0242	1928231.0
103.695801	265187.09375
139.214294	239484.5
145.644104	243936.09375
149.027603	9360204.0
149.042206	421378.40625
202.102097	259.049988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125627
PEPMASS=149.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Desmeninol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCCC(C(=O)O)O
INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125627
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125627
SCANS=6016
57.0345	226836.0
75.590202	130450.601562
101.0242	897767.6875
149.027496	5454825.0
149.042007	275616.5
173.519104	328564.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125628
PEPMASS=149.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Desmeninol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCCC(C(=O)O)O
INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125628
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125628
SCANS=6017
53.570599	448407.3125
54.4646	379695.8125
55.7924	410888.40625
57.034302	3667919.0
72.992699	818481.0
81.736298	373086.3125
99.008598	417877.09375
101.017799	656469.6875
101.024101	10350660.0
116.9972	479358.40625
149.027603	30324310.0
149.736298	391738.6875
173.938293	391294.0
201.071594	686568.125
201.2901	1176205.0
202.872406	1293833.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125629
PEPMASS=149.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Desmeninol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCCC(C(=O)O)O
INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125629
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125629
SCANS=6018
52.551899	372944.5
57.034302	3585918.0
72.992699	1187878.0
74.990997	479146.0
99.580101	363193.1875
101.0177	678881.625
101.024101	9301415.0
109.294502	373700.59375
109.728897	448871.3125
149.027603	28504670.0
173.504898	732806.3125
182.252106	472103.3125
201.289795	1468558.0
202.873199	1749574.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125630
PEPMASS=149.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Desmeninol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCCC(C(=O)O)O
INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125630
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125630
SCANS=6019
57.034199	2786664.0
66.716202	402075.5
68.084602	385717.3125
72.992798	584237.5
79.379402	392909.0
101.024002	8775842.0
102.370697	430999.6875
149.027695	28124540.0
201.070801	537433.625
201.289398	1328451.0
202.873993	1349875.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125631
PEPMASS=149.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Desmeninol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCCC(C(=O)O)O
INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125631
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125631
SCANS=6020
54.076099	397984.59375
57.034199	3447434.0
70.711403	336848.8125
72.993202	692417.125
101.024101	10055960.0
127.0522	400118.0
149.027695	27167310.0
149.564499	362904.8125
180.3909	364683.1875
201.071793	483470.3125
201.289001	1191146.0
202.872604	1099087.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125632
PEPMASS=149.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Desmeninol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCCC(C(=O)O)O
INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125632
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125632
SCANS=6021
50.698898	434410.8125
57.034302	3309967.0
62.2654	419799.09375
72.992599	748150.3125
81.032402	407724.3125
101.024101	8756233.0
130.639206	474721.1875
143.949097	377487.3125
149.027603	26596560.0
152.377396	474607.40625
175.821198	448723.8125
201.070908	617598.625
201.291306	1272499.0
202.870895	1526123.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125633
PEPMASS=149.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Desmeninol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCCC(C(=O)O)O
INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125633
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125633
SCANS=6022
52.526199	362809.3125
98.509201	366542.09375
101.024002	26488130.0
201.291595	1048798.0
202.871307	885372.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125634
PEPMASS=149.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Desmeninol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCCC(C(=O)O)O
INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125634
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125634
SCANS=6023
55.187401	360033.1875
64.967102	357449.8125
76.848801	379128.5
78.8386	342691.90625
79.644402	329737.59375
101.024101	24298930.0
119.033897	563152.625
130.332703	387781.8125
201.071198	459221.90625
201.286896	1792808.0
202.874298	1894095.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125635
PEPMASS=149.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Desmeninol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCCC(C(=O)O)O
INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125635
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125635
SCANS=6024
61.7113	403788.59375
75.342003	390291.09375
78.068802	369208.40625
80.823402	368569.09375
91.016197	368857.8125
101.0242	23391530.0
119.034798	528779.125
201.071106	525714.125
201.291901	972861.6875
202.869705	1154368.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125636
PEPMASS=149.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Desmeninol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCCC(C(=O)O)O
INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125636
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125636
SCANS=6025
55.888901	422746.0
57.511398	399863.5
57.589901	368940.40625
83.826202	422264.8125
101.0242	20694070.0
101.530899	413034.59375
173.484802	887298.125
201.070999	890209.375
201.285995	1820985.0
202.875793	1527072.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125637
PEPMASS=149.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Desmeninol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCCC(C(=O)O)O
INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125637
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125637
SCANS=6026
53.075001	325735.40625
57.645302	332097.0
69.893898	297692.90625
83.225601	297248.6875
87.857597	302382.90625
96.7444	364521.5
101.024002	21387060.0
130.036102	298160.5
138.337997	316684.8125
160.003494	356444.5
173.505203	503638.8125
201.071198	898402.875
201.2892	1626433.0
202.873306	1494664.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125638
PEPMASS=159.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyoctanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCC(C(=O)O)O
INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125638
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125638
SCANS=6027
55.019001	564951.875
59.1534	460378.1875
68.995598	674508.5
77.054497	523685.09375
85.066002	596120.375
85.590401	456844.09375
96.365799	517276.59375
100.978798	534732.0
111.081398	3035315.0
113.097	81991936.0
113.106903	6831110.0
113.111198	2901915.0
141.091797	2016015.0
147.0905	465656.1875
157.086899	1165524.0
159.102493	93795904.0
159.118896	4726121.0
159.125397	3367287.0
172.144394	547511.0
173.495895	1057338.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125639
PEPMASS=159.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyoctanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCC(C(=O)O)O
INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125639
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125639
SCANS=6028
55.018902	1116475.0
56.956402	427974.8125
80.572601	462549.5
111.0812	2993801.0
113.097	86510256.0
113.106903	7945011.0
113.111198	2937412.0
141.091705	1919421.0
141.103104	603421.3125
157.0867	1643709.0
159.102493	88973368.0
159.118805	5153709.0
159.125595	3297371.0
202.101303	255.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125640
PEPMASS=159.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyoctanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCC(C(=O)O)O
INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125640
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125640
SCANS=6029
55.019001	670009.5
68.995697	652696.8125
85.066101	628258.8125
100.237801	534328.125
111.081299	2819485.0
113.097	75527424.0
113.106903	6320248.0
113.111198	2826377.0
135.639008	525694.875
141.092102	2175673.0
157.087402	1545933.0
159.102493	82500520.0
159.118805	4422118.0
159.125504	2857491.0
173.495895	1005103.0
194.3909	514023.09375
202.101105	235.259995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125641
PEPMASS=159.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyoctanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCC(C(=O)O)O
INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125641
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125641
SCANS=6030
55.018902	799653.8125
57.054501	490419.3125
68.995796	487668.0
89.966599	451406.8125
111.081398	2189307.0
113.097	64596400.0
113.106796	5483589.0
113.111099	2309232.0
126.882896	482103.6875
129.424103	403659.6875
141.091797	2148033.0
157.087006	859770.8125
159.102493	70203536.0
159.118805	3911094.0
159.125397	2332144.0
173.519104	1203462.0
182.848206	496400.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125642
PEPMASS=159.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyoctanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCC(C(=O)O)O
INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125642
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125642
SCANS=6031
55.018902	1043800.0
55.021599	451056.5
63.8731	400118.40625
72.993202	495318.3125
76.704803	463347.1875
111.081299	2624319.0
113.097099	59031440.0
113.106903	4858829.0
113.111198	2147778.0
141.092102	2338823.0
146.880402	435602.40625
151.453598	414709.3125
153.441803	380163.8125
155.189499	465284.8125
157.087708	957950.8125
159.102493	68873968.0
159.118896	3630114.0
159.125504	2329789.0
161.949799	410238.0
173.495895	1208775.0
177.9888	422520.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125643
PEPMASS=159.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyoctanoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCC(C(=O)O)O
INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125643
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125643
SCANS=6032
57.0014	84785.789062
59.2915	73444.703125
77.037399	80892.921875
111.081299	308217.59375
113.097	89832176.0
113.106903	7450412.0
113.111099	3159339.0
141.091995	3480613.0
141.105301	172561.90625
159.102493	6282850.0
159.119095	317337.09375
202.101593	220.779999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125644
PEPMASS=159.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyoctanoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCC(C(=O)O)O
INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125644
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125644
SCANS=6033
51.834202	263990.3125
66.736504	251357.703125
70.471001	272827.90625
71.9161	264266.59375
80.381897	247416.0
88.478401	266606.3125
111.081703	564107.625
113.097099	166476992.0
113.106903	13399000.0
113.111099	6321913.0
141.091995	5940260.0
159.102493	6082937.0
173.517807	1096057.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125645
PEPMASS=159.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyoctanoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCC(C(=O)O)O
INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125645
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125645
SCANS=6034
56.517601	414269.6875
82.195999	419988.3125
111.081596	670672.5
113.097099	198566000.0
113.106903	16015490.0
113.111099	7131727.0
124.9953	401741.8125
141.091995	6597844.0
159.102493	6019352.0
202.102097	318.480011
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125646
PEPMASS=159.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyoctanoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCC(C(=O)O)O
INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125646
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125646
SCANS=6035
62.368599	470526.6875
63.705502	479617.90625
96.908897	489215.6875
102.238602	543066.125
111.081398	645168.3125
113.097	167725696.0
113.106903	13993310.0
113.111099	6042523.0
121.528702	451421.40625
141.091904	6547550.0
141.105103	481951.1875
159.102402	4152392.0
202.1017	348.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125647
PEPMASS=159.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyoctanoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCC(C(=O)O)O
INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125647
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125647
SCANS=6036
76.4842	386496.90625
113.097099	107993800.0
113.107002	8609407.0
113.111099	4100933.0
141.091904	4040968.0
159.1026	2748160.0
160.971893	442413.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125648
PEPMASS=159.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyoctanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCC(C(=O)O)O
INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125648
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125648
SCANS=6037
50.867199	637902.8125
55.018799	2346330.0
62.782398	683456.375
77.836197	636932.1875
84.021301	730742.375
84.878098	731824.8125
85.065598	1230477.0
95.1465	611410.875
99.9254	4301869.0
109.065498	937817.625
111.081497	6697617.0
113.097099	167423904.0
114.948997	1902333.0
116.920502	648548.875
116.928398	8401470.0
128.358902	773013.8125
138.507599	651311.5
141.091995	4970098.0
157.087204	2171644.0
158.939407	762873.875
159.102707	123024200.0
173.503601	1455745.0
201.289505	1841071.0
202.870895	1864278.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125649
PEPMASS=159.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyoctanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCC(C(=O)O)O
INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125649
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125649
SCANS=6038
55.018902	2840326.0
61.249001	571865.5
65.353104	686407.125
72.992996	938674.0
85.065804	1282840.0
99.925697	4545029.0
100.752602	806426.0
109.065804	1225042.0
111.081497	6909932.0
113.097298	180035104.0
113.431396	700433.875
114.949303	2484115.0
116.928596	9946166.0
141.092102	5071056.0
157.087204	3218723.0
159.102798	131430496.0
201.070496	968647.875
201.288803	2503744.0
202.874207	2741843.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125650
PEPMASS=159.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyoctanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCC(C(=O)O)O
INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125650
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125650
SCANS=6039
55.0187	3142687.0
55.943199	464314.09375
83.050201	888399.0
84.938499	982141.6875
85.065598	1270860.0
90.854202	590746.375
94.001404	587710.625
99.925598	5207360.0
109.065598	848000.375
111.081398	7827807.0
112.766602	756863.375
113.097099	194742496.0
114.948997	2160985.0
116.928299	10307400.0
141.091904	5048404.0
157.087006	2578681.0
158.939606	1339856.0
159.102707	135643392.0
201.288605	2730131.0
202.873596	2331800.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125651
PEPMASS=159.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyoctanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCC(C(=O)O)O
INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125651
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125651
SCANS=6040
55.019001	2711019.0
67.772903	616451.6875
81.997902	632280.375
82.085701	599037.3125
85.066101	1225578.0
99.925697	4709131.0
102.649002	663469.625
103.321404	742472.125
107.434402	673571.375
109.065903	781148.875
111.081802	6687157.0
113.097298	174873296.0
114.949203	1617815.0
116.928596	9278829.0
141.092102	4814943.0
144.140396	742630.3125
157.087204	2201946.0
158.939499	1128862.0
159.102905	126235504.0
201.072098	965726.3125
201.287796	2303641.0
202.873596	1359954.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125652
PEPMASS=159.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyoctanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCC(C(=O)O)O
INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125652
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125652
SCANS=6041
55.018902	3010597.0
55.332699	524926.8125
55.651199	573770.8125
62.783298	604610.5
72.992897	732325.0
84.021599	612491.875
84.938698	747907.375
85.065598	956694.125
85.900703	535453.5
94.3936	495204.8125
99.925697	5191342.0
109.066101	1030709.0
109.090797	522960.59375
111.081596	7570154.0
113.097298	174766704.0
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141.091995	4662262.0
154.053207	658751.625
157.087402	3023704.0
158.940094	1123738.0
159.102905	120853696.0
201.070908	1152175.0
201.288193	2231819.0
202.873795	2008019.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125653
PEPMASS=159.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyoctanoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCC(C(=O)O)O
INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125653
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125653
SCANS=6042
112.7668	653101.8125
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199.466095	596284.125
201.071396	1051953.0
201.293106	1944963.0
202.869507	2069743.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125654
PEPMASS=159.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyoctanoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCC(C(=O)O)O
INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125654
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125654
SCANS=6043
76.461098	536767.375
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113.097	392642400.0
113.4291	1335964.0
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141.091904	12089100.0
153.621506	661253.625
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165.680206	583074.6875
201.071396	1162811.0
201.289703	3380093.0
202.872696	3392455.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125655
PEPMASS=159.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyoctanoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCC(C(=O)O)O
INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125655
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125655
SCANS=6044
110.055603	595463.875
112.7659	942478.0
113.096901	436318400.0
113.429398	956173.5
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159.102707	5208185.0
166.320694	582543.0
201.071594	1135911.0
201.288498	3170130.0
202.873795	2936916.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125656
PEPMASS=159.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyoctanoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCC(C(=O)O)O
INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125656
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125656
SCANS=6045
54.929901	556385.625
55.316898	530542.625
62.559799	473510.09375
78.571198	631510.125
87.6054	504779.90625
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113.096901	408636288.0
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141.091797	12487150.0
159.102707	6324673.0
173.509094	713604.3125
201.071198	1138033.0
201.287903	2447156.0
202.874695	2151419.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125657
PEPMASS=159.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Hydroxyoctanoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCC(C(=O)O)O
INCHI=InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
INCHIAUX=JKRDADVRIYVCCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125657
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125657
SCANS=6046
53.141701	521917.40625
69.434502	544682.6875
100.991402	558532.375
112.7668	779077.6875
113.096901	362638304.0
113.428299	766919.6875
114.948898	2401004.0
116.928101	4158244.0
141.091797	11766600.0
159.102798	5420494.0
190.005295	665961.1875
201.070496	1360077.0
201.288895	2268217.0
202.873505	2225373.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125658
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH8900000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1C(=O)O)O)O)O
INCHI=InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=BRRSNXCXLSVPFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125658
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125658
SCANS=6047
51.0238	2542628.0
51.026798	557975.8125
53.003101	742220.375
55.018501	190893.90625
65.003304	240330.40625
67.0187	2522181.0
67.023102	330769.59375
68.998398	420731.8125
69.002098	230883.90625
69.034401	8941141.0
69.039101	1561859.0
71.004204	193188.09375
79.0187	1352887.0
81.034302	2765367.0
81.040298	302861.3125
83.013901	299705.09375
87.764	191863.5
89.1101	190073.0
89.453903	205389.40625
90.801399	187715.203125
95.013603	9863176.0
95.021301	1151173.0
95.101402	182917.40625
97.029297	6336459.0
97.037201	665397.875
106.005898	711383.8125
107.013603	23954890.0
107.022697	2318201.0
107.026703	775869.375
108.0215	346347.09375
113.368103	168193.40625
123.008598	31287680.0
123.019699	2488222.0
123.024498	1123991.0
124.016502	3328445.0
125.0242	22006890.0
125.035599	1802081.0
125.040604	660953.6875
141.019699	366570.3125
151.003494	61945980.0
151.0186	3865406.0
151.024902	1996407.0
169.014099	95844912.0
169.031998	5077057.0
169.039093	3136528.0
174.251297	207917.0
177.593094	238131.296875
183.029999	1012632.0
198.213699	172009.09375
202.846405	188072.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125659
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH8900000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1C(=O)O)O)O)O
INCHI=InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=BRRSNXCXLSVPFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125659
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125659
SCANS=6048
51.0238	4041423.0
51.026798	1194696.0
53.0033	1053951.0
59.2822	460204.59375
62.062698	526998.5
62.115002	441199.5
67.0187	4106769.0
68.998497	575293.625
69.034401	10403540.0
69.0392	1594343.0
79.018799	1876266.0
81.034401	3756320.0
95.013603	13448410.0
95.021301	1563313.0
97.029297	8440939.0
97.036903	1076128.0
97.162102	510779.8125
106.005798	1394439.0
107.013702	28958580.0
107.022697	2738308.0
123.008598	42309720.0
123.019699	3463386.0
124.016403	5462871.0
125.0242	28771370.0
125.0355	2231169.0
151.003494	92563232.0
151.0186	5757540.0
151.025101	3092274.0
164.085495	546405.375
169.014206	151214896.0
169.031998	8066705.0
169.039307	4921548.0
183.030197	1449161.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125660
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH8900000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1C(=O)O)O)O)O
INCHI=InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=BRRSNXCXLSVPFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125660
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125660
SCANS=6049
51.023701	3847798.0
51.242199	588764.125
53.0033	1306542.0
57.390301	573037.125
67.0187	3070107.0
69.034302	8939187.0
69.039101	1872868.0
79.018997	1170023.0
81.034302	3492293.0
95.013603	12360490.0
95.0214	1461059.0
97.029297	7024468.0
97.254898	633009.625
99.999702	563190.1875
106.006104	811579.6875
107.013603	26728080.0
107.022797	2371722.0
114.9841	540159.0
123.008598	38329900.0
123.019699	2831273.0
124.016296	3264907.0
125.0242	27922440.0
125.0355	2313910.0
151.003494	82271712.0
151.018494	4753488.0
151.025101	3035462.0
169.014099	129944600.0
169.031799	7000250.0
169.039093	4072432.0
183.031296	1453192.0
204.479202	717030.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125661
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH8900000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1C(=O)O)O)O)O
INCHI=InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=BRRSNXCXLSVPFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125661
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125661
SCANS=6050
51.0238	2412701.0
53.003399	537601.375
54.1353	547677.875
56.362598	494332.1875
67.0187	2286676.0
68.9981	676763.625
69.034401	7188970.0
69.038902	1191381.0
69.300697	480547.40625
79.019096	1010057.0
81.034401	3026386.0
95.013603	8542693.0
97.029297	5697787.0
105.4207	550262.375
106.006798	663925.6875
107.013603	20369830.0
107.022797	2074650.0
111.997597	551461.875
123.008598	27461370.0
123.019798	2074700.0
124.016296	3644158.0
125.0242	20057870.0
125.0355	1406050.0
131.053894	611103.8125
140.7034	563973.875
151.003494	57971120.0
151.018707	3673128.0
169.014099	93653504.0
169.031998	5151806.0
169.0392	2711985.0
179.141693	581733.375
183.030807	1023471.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125662
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH8900000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1C(=O)O)O)O)O
INCHI=InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=BRRSNXCXLSVPFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125662
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125662
SCANS=6051
51.0238	1285759.0
67.018799	1160117.0
69.034401	3946585.0
69.038902	599412.375
74.195198	320996.8125
79.018997	798218.8125
80.379601	390150.0
81.034302	1597434.0
95.013496	4600792.0
97.029297	3277892.0
97.036797	793184.3125
107.013603	11891440.0
107.022797	1031380.0
112.9636	388497.8125
123.008598	16258020.0
123.019798	1354192.0
124.016403	1761939.0
125.0242	13224340.0
125.0354	976219.6875
151.003494	35199820.0
151.018402	2199418.0
151.024796	1146017.0
169.014099	55210512.0
169.031906	2897917.0
169.039398	1833319.0
183.030899	569134.6875
202.101105	267.369995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125663
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH8900000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1C(=O)O)O)O)O
INCHI=InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=BRRSNXCXLSVPFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125663
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125663
SCANS=6052
51.0238	698830.375
53.002998	106788.296875
65.003098	41133.660156
67.0187	280780.3125
68.998398	43503.460938
69.034401	964198.8125
79.018799	236770.203125
81.034302	292758.3125
83.013702	49337.910156
88.304604	24142.609375
95.013496	1079341.0
97.029198	697561.3125
106.005997	89048.0625
107.013702	2521528.0
108.021896	26215.460938
123.008698	2925119.0
124.016403	304421.90625
125.024399	2049717.0
141.020096	28528.189453
151.003601	7517290.0
153.949707	24525.240234
169.014206	6752609.0
173.485703	29748.529297
201.071793	27113.039062
201.287903	93465.171875
202.8741	91256.453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125664
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH8900000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1C(=O)O)O)O)O
INCHI=InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=BRRSNXCXLSVPFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125664
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125664
SCANS=6053
51.0238	717177.125
53.002998	82184.773438
55.0187	22228.580078
67.0187	300460.09375
68.9981	43042.71875
69.034401	896958.6875
79.0187	218010.5
81.034302	334084.09375
83.013802	28935.259766
95.013496	1071245.0
97.022499	43214.589844
97.029099	694671.875
106.005898	86380.4375
107.013702	2306017.0
114.815697	25612.279297
123.008598	2997213.0
124.016502	288702.09375
125.0243	2073294.0
141.204605	25858.960938
151.003601	7392873.0
169.014206	6546798.0
200.729294	29125.039062
201.072403	43626.21875
201.287903	80262.1875
202.873398	72455.148438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125665
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH8900000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1C(=O)O)O)O)O
INCHI=InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=BRRSNXCXLSVPFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125665
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125665
SCANS=6054
51.023998	653327.6875
53.003201	85872.34375
55.0191	23849.380859
58.676601	23529.689453
60.328499	21985.519531
60.674599	21357.5
65.003098	31484.509766
65.509003	23302.279297
67.018898	272646.40625
68.998199	44026.808594
69.034599	910496.375
69.039001	44787.539062
79.018898	228902.796875
81.034599	339684.6875
83.013901	27462.169922
95.013802	1062410.0
97.029404	593636.125
97.036201	45396.941406
98.983002	22924.820312
106.006104	98294.75
107.014	2408354.0
108.0215	35684.101562
123.008904	2958149.0
124.016602	285356.09375
125.024597	2050885.0
144.021301	24523.289062
151.003799	7278272.0
169.014297	6272492.0
195.212204	24504.109375
201.071106	34392.308594
201.288803	70680.28125
202.873703	67961.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125666
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH8900000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1C(=O)O)O)O)O
INCHI=InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=BRRSNXCXLSVPFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125666
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125666
SCANS=6055
51.0238	697921.625
53.003101	93034.796875
63.754002	22912.900391
65.003197	48617.011719
67.0187	365912.09375
68.998199	43604.089844
69.034401	973466.8125
71.163498	23299.619141
74.827599	23535.890625
79.014999	21922.630859
79.0187	235620.90625
81.034302	378693.09375
81.052399	24370.849609
83.013702	29200.960938
92.710403	23165.230469
95.013496	1098702.0
96.247299	22569.539062
97.029198	671789.8125
106.0056	93657.296875
107.013702	2477068.0
123.008598	3122621.0
124.016403	306163.59375
125.0243	2146725.0
135.618698	24888.970703
146.396103	23699.669922
151.003494	7900539.0
169.014206	6797344.0
201.289505	27261.099609
202.871902	33846.921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125667
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH8900000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1C(=O)O)O)O)O
INCHI=InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=BRRSNXCXLSVPFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125667
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125667
SCANS=6056
51.023998	667036.8125
53.0033	74041.789062
55.018902	33984.769531
61.907398	23552.689453
65.003403	34768.300781
67.018997	337511.6875
68.998398	58575.390625
69.034599	969831.125
71.299797	25550.609375
76.789497	23291.970703
79.018997	217424.09375
81.034599	315468.09375
83.014	35061.109375
95.013802	1192385.0
97.029404	643544.3125
100.5923	23988.929688
106.005898	85878.859375
107.014	2336143.0
108.021698	34544.238281
123.008904	2907173.0
124.016701	344653.90625
125.024597	1955774.0
151.003799	7367983.0
169.014297	6503489.0
178.940704	24785.130859
201.070908	42809.480469
201.286896	82395.632812
202.875504	84448.273438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125668
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH8900000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1C(=O)O)O)O)O
INCHI=InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=BRRSNXCXLSVPFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125668
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125668
SCANS=6057
106.4813	27571.679688
109.763298	27508.429688
110.664101	23521.189453
115.584999	32526.119141
125.014603	56640.5
125.024399	958466.0
125.034897	60035.808594
144.834396	29245.519531
151.003693	13819420.0
151.798203	32027.400391
169.014297	6414781.0
201.071198	39384.308594
201.289902	62365.808594
202.871902	59623.351562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125669
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH8900000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1C(=O)O)O)O)O
INCHI=InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=BRRSNXCXLSVPFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125669
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125669
SCANS=6058
73.046204	30169.810547
118.617897	33994.609375
118.8619	29339.470703
123.008102	42012.609375
125.013603	80215.632812
125.024399	879769.1875
151.003601	12704180.0
168.260406	27365.330078
169.014206	5550448.0
201.072296	43361.25
201.292603	79734.851562
202.868805	91179.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125670
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH8900000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1C(=O)O)O)O)O
INCHI=InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=BRRSNXCXLSVPFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125670
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125670
SCANS=6059
59.534801	27409.220703
100.498497	24421.730469
125.013397	76771.328125
125.024498	908052.375
151.003693	12896880.0
169.014297	5789558.0
201.070602	48597.46875
201.288101	81406.65625
202.873795	73736.867188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125671
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH8900000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1C(=O)O)O)O)O
INCHI=InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=BRRSNXCXLSVPFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125671
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125671
SCANS=6060
61.2286	23684.779297
62.051998	23071.970703
66.851601	22568.810547
125.014397	52654.269531
125.024498	887605.8125
151.003693	12443410.0
158.947006	26013.679688
169.014297	5540310.0
201.289001	38979.96875
201.525101	27610.320312
202.873993	44998.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125672
PEPMASS=169.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH8900000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(c(c1C(=O)O)O)O)O
INCHI=InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
INCHIAUX=BRRSNXCXLSVPFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125672
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125672
SCANS=6061
63.602699	24738.970703
110.297501	32123.949219
125.024399	857876.8125
151.003601	12540870.0
167.108795	25214.070312
167.209396	24452.919922
169.014206	5671828.0
173.484695	24828.429688
197.454803	24484.419922
201.070206	45343.160156
201.291397	50702.769531
202.870605	52185.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125693
PEPMASS=481.977
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine 5'-triphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=PCDQPRRSZKQHHS-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125693
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125693
SCANS=6082
57.489399	4472.310059
62.964298	8983.980469
78.953201	37060.050781
78.958801	1096096.0
78.9646	159082.796875
78.9674	39416.609375
95.891899	4758.569824
96.969299	50748.550781
110.035797	101349.0
158.925201	2761722.0
158.941406	164067.796875
158.948303	91326.992188
173.518494	8765.519531
174.979996	55051.101562
176.935898	134484.703125
192.991898	7557.450195
202.101303	240.330002
220.881195	5695.779785
238.891693	58257.730469
253.953995	5884.910156
272.957001	73590.367188
304.035187	17209.970703
384.000702	66526.789062
396.623505	5003.459961
402.0112	18692.880859
481.976898	50834.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125694
PEPMASS=481.978
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine 5'-triphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=PCDQPRRSZKQHHS-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125694
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125694
SCANS=6083
50.255798	4340.109863
62.9645	7101.850098
78.953102	38311.828125
78.958801	1150545.0
78.9646	163612.703125
78.9674	41896.269531
96.522903	4195.040039
96.969398	62989.558594
110.035896	106116.796875
110.045197	8977.910156
158.925201	2673816.0
158.941299	156904.703125
158.948303	91168.75
173.498505	16816.099609
174.979996	47163.46875
176.935806	135734.203125
179.480103	5549.390137
192.991592	8729.830078
220.880798	8614.790039
238.891693	58061.339844
272.957214	65378.578125
304.034698	20032.660156
384.001312	60168.820312
402.011414	15895.910156
481.977112	45727.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125695
PEPMASS=481.978
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine 5'-triphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=PCDQPRRSZKQHHS-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125695
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125695
SCANS=6084
62.964199	9858.360352
63.635201	5485.02002
78.953102	39389.441406
78.958801	1174705.0
78.9646	158850.796875
78.9673	46368.910156
96.969299	58131.648438
108.692802	5698.649902
110.035797	112594.601562
110.044998	11281.540039
116.442497	6418.140137
158.925201	2873768.0
158.941299	166454.796875
158.948196	96229.992188
174.979996	54844.820312
176.935806	152914.203125
192.992905	5282.259766
200.342194	5420.669922
220.882599	8042.25
238.891495	70948.0625
252.965195	5858.009766
272.957397	72347.882812
277.350311	5504.47998
304.034088	16924.419922
383.999908	65181.800781
402.012207	17610.349609
481.9776	47453.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125696
PEPMASS=481.977
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine 5'-triphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=PCDQPRRSZKQHHS-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125696
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125696
SCANS=6085
62.9641	5639.879883
66.528801	4509.759766
78.953102	40741.179688
78.958801	1164742.0
78.9646	165213.203125
78.9674	43709.128906
92.516197	4868.0
96.969299	51282.839844
110.035797	95014.546875
110.044998	8704.330078
114.462097	5242.040039
158.925201	2802419.0
158.941299	165457.703125
158.948303	95437.796875
173.495102	6584.450195
174.979996	55799.480469
176.935806	150934.40625
202.101395	210.460007
220.882095	5547.609863
238.891693	64577.339844
268.188904	4712.819824
272.957092	56527.378906
304.035309	10141.040039
384.000214	62762.289062
402.010498	16106.799805
481.976898	45145.058594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125697
PEPMASS=481.978
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine 5'-triphosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=PCDQPRRSZKQHHS-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125697
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125697
SCANS=6086
56.5033	7775.77002
62.964401	5822.799805
78.953102	38890.039062
78.958801	1119370.0
78.9646	159876.09375
78.9674	37826.800781
96.969398	53234.339844
110.035797	96587.3125
110.045097	9913.870117
143.884003	6700.140137
144.715897	6574.049805
158.925201	2668854.0
158.941299	161065.09375
158.948303	87739.5625
174.980301	48582.46875
176.935806	148877.09375
192.991501	9449.290039
212.789505	7910.459961
220.880203	9028.639648
238.891602	67469.007812
272.957092	48997.550781
304.035492	13089.19043
324.901794	6646.589844
347.333099	9336.379883
384.001007	68136.679688
402.012909	15480.110352
481.976105	41628.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125698
PEPMASS=481.977
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine 5'-triphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=PCDQPRRSZKQHHS-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125698
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125698
SCANS=6087
158.925201	1126990.0
158.941299	69659.070312
158.948395	36579.539062
172.859695	6402.839844
174.980392	29266.310547
176.935806	267833.90625
176.955093	14864.05957
182.418503	5974.439941
190.002197	20234.539062
202.101898	632.080017
238.891907	87905.773438
272.957214	272761.3125
273.962189	8445.349609
286.025208	12070.419922
290.968597	9843.370117
298.717285	7761.410156
340.994812	13003.360352
352.927399	14539.959961
370.934204	195651.59375
371.934601	7018.02002
384.00061	5261316.0
385.003601	176406.296875
402.01181	82040.640625
463.967285	276276.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125699
PEPMASS=481.977
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine 5'-triphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=PCDQPRRSZKQHHS-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125699
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125699
SCANS=6088
158.925201	1100653.0
158.941299	63352.789062
158.948303	36672.261719
173.517807	27769.710938
174.980194	32678.509766
176.935806	287990.40625
185.397903	6446.97998
190.003098	15892.040039
202.101807	583.549988
238.891693	97689.203125
256.903107	8167.569824
272.957214	287311.3125
290.969391	9873.509766
340.997894	11468.650391
352.923615	19315.919922
370.934509	206016.09375
384.000793	5471395.0
385.003693	190060.703125
402.011414	73756.289062
438.971497	7853.25
463.967499	303367.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125700
PEPMASS=481.978
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine 5'-triphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=PCDQPRRSZKQHHS-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125700
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125700
SCANS=6089
158.925201	1136864.0
158.941193	65841.023438
158.948303	38818.410156
173.495499	13321.349609
174.979996	26746.150391
176.935806	270030.09375
190.002396	20095.289062
202.102295	580.210022
238.8918	103480.296875
240.813293	6272.910156
261.077515	8667.950195
272.957214	284610.90625
286.024292	16699.050781
290.969391	7495.189941
315.889191	5900.100098
340.998291	8482.080078
352.925201	13106.160156
370.934296	205417.0
384.000702	5243360.0
385.00351	179551.5
402.0112	78515.023438
414.886108	6553.22998
438.968903	9952.660156
463.332306	8451.790039
463.967407	286199.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125701
PEPMASS=481.978
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine 5'-triphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=PCDQPRRSZKQHHS-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125701
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125701
SCANS=6090
158.925201	1010935.0
158.941299	63787.308594
158.948395	34424.738281
173.518097	24192.699219
174.979996	27682.470703
176.935806	268679.59375
184.011093	6588.72998
190.002808	14428.070312
202.102097	652.190002
238.891495	90586.8125
256.903412	8637.169922
272.957214	258299.5
286.0242	12791.0
352.924591	19848.160156
370.934387	178406.296875
371.939392	10861.150391
384.000702	4854376.0
385.003601	188549.90625
402.011292	69694.867188
463.967285	254615.796875
464.970703	15481.400391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125702
PEPMASS=481.978
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Cytidine 5'-triphosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cn(c(=O)nc1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
INCHIAUX=PCDQPRRSZKQHHS-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125702
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125702
SCANS=6091
139.559692	4869.169922
158.925201	1023598.0
158.941299	59924.988281
158.948303	33269.820312
173.405106	7059.450195
173.5224	12603.80957
174.980301	18322.380859
176.935806	231585.90625
187.095993	6017.870117
190.002808	14046.759766
202.102097	529.440002
238.8918	80393.078125
262.225311	9935.139648
272.957214	253267.59375
286.023407	18202.650391
338.662689	6567.859863
340.995697	11640.570312
352.92511	20090.779297
370.934387	172233.203125
384.000793	4912934.0
385.003601	184713.5
402.011505	68230.898438
436.633087	9421.099609
438.973999	9822.169922
463.967285	291131.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125703
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=p-Hydroxymandelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(C(=O)O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=YHXHKYRQLYQUIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125703
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125703
SCANS=6092
54.125301	3744.320068
84.401901	3826.399902
93.034599	4050.73999
118.134697	4576.490234
121.029297	63589.160156
123.044998	568322.8125
123.056099	41727.140625
123.060898	20966.119141
149.026306	4931.779785
152.0112	13535.879883
167.034897	13696.030273
172.420593	3925.449951
202.102097	511.570007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125704
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=p-Hydroxymandelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(C(=O)O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=YHXHKYRQLYQUIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125704
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125704
SCANS=6093
53.567501	15973.44043
92.4011	17188.679688
107.100502	14762.5
121.029297	79892.367188
121.962196	17527.550781
123.044998	957852.6875
123.056099	73471.648438
173.517502	70754.546875
202.112396	26578.490234
206.553497	15197.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125705
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=p-Hydroxymandelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(C(=O)O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=YHXHKYRQLYQUIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125705
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125705
SCANS=6094
121.029297	99151.851562
123.044998	1044883.0
123.055901	59049.980469
167.036499	33608.890625
170.745605	32280.490234
173.521393	65408.628906
202.102493	472.959991
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125706
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=p-Hydroxymandelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(C(=O)O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=YHXHKYRQLYQUIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125706
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125706
SCANS=6095
56.208302	32529.039062
58.795101	35187.089844
65.3349	32199.519531
82.391701	29368.480469
86.375702	33890.539062
103.056801	29182.539062
121.029404	93396.703125
121.433998	33616.390625
123.044998	1049783.0
123.055801	80187.890625
146.741104	33900.03125
146.754196	35738.03125
167.036697	38610.898438
202.1017	464.160004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125707
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=p-Hydroxymandelic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(C(=O)O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=YHXHKYRQLYQUIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125707
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125707
SCANS=6096
53.735901	25925.060547
91.398903	24687.560547
99.989899	26088.609375
105.765198	26569.089844
121.029297	107107.0
121.038101	31449.640625
123.044998	1088356.0
123.055801	83809.710938
167.035904	37876.800781
202.101593	432.540009
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125708
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=p-Hydroxymandelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(C(=O)O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=YHXHKYRQLYQUIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125708
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125708
SCANS=6097
51.0238	348458.0
52.382999	36934.851562
53.002998	101332.101562
64.741699	32040.75
66.424004	37234.539062
67.018799	282845.5
68.9981	73577.976562
87.606201	33382.679688
92.026604	96329.882812
93.0345	58269.929688
94.029602	36034.851562
95.013496	924784.3125
95.032799	84120.039062
97.029099	70392.328125
108.021599	56613.660156
116.385803	38609.308594
121.029404	785639.625
123.008598	1679730.0
123.029099	70427.0625
123.045097	548448.625
141.020401	42676.429688
166.998703	954472.3125
167.0186	95209.203125
167.035004	2248762.0
201.071503	86485.648438
201.288895	58210.421875
202.872803	95486.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125709
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=p-Hydroxymandelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(C(=O)O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=YHXHKYRQLYQUIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125709
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125709
SCANS=6098
51.023701	358964.3125
53.003101	95912.0625
67.0186	347463.6875
68.998001	73974.523438
72.496696	44725.078125
92.026497	123817.601562
93.034599	94222.726562
94.0298	55753.640625
95.007401	73121.070312
95.013496	1173829.0
95.033096	96529.1875
97.029198	108282.101562
120.021698	45462.910156
121.029297	859073.375
123.008598	2192854.0
123.044998	624728.3125
127.535103	43478.199219
141.018707	79945.046875
166.998703	910559.5
167.019699	132997.796875
167.034897	2652363.0
171.362793	48580.921875
173.483398	54036.820312
173.639099	47463.339844
198.211197	55584.261719
201.071396	55488.160156
201.288895	156891.90625
202.873001	191151.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125710
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=p-Hydroxymandelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(C(=O)O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=YHXHKYRQLYQUIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125710
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125710
SCANS=6099
51.023701	330383.3125
53.002998	127785.398438
67.0187	318863.8125
68.998001	74814.023438
71.210297	41057.171875
85.005096	43195.910156
92.0261	97882.351562
93.034401	59505.699219
95.007599	70925.789062
95.013496	1055408.0
95.032799	78570.0625
96.016899	53215.449219
97.029297	106257.601562
121.029404	884962.0
122.024002	49975.410156
123.008698	1896648.0
123.044998	569070.625
130.8526	47148.660156
139.003998	39668.640625
141.018997	53039.070312
166.998596	900167.625
167.018295	136035.296875
167.034897	2011875.0
201.072403	63192.320312
201.289993	170769.59375
202.871902	161432.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125711
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=p-Hydroxymandelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(C(=O)O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=YHXHKYRQLYQUIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125711
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125711
SCANS=6100
51.023602	292124.5
53.002899	88451.546875
67.0187	294542.1875
67.123596	45157.609375
67.903603	36178.328125
68.997704	42896.320312
69.034798	31374.179688
92.026703	84243.03125
93.034203	71291.632812
95.007599	62655.609375
95.013397	1184126.0
95.032799	88022.65625
97.029099	101546.398438
121.020599	60871.230469
121.029198	854577.125
122.024696	44262.449219
123.008598	2016989.0
123.044899	461103.3125
141.0186	76827.179688
166.983597	72122.40625
166.998596	906007.375
167.018295	127899.101562
167.034897	2166351.0
201.071594	42256.441406
201.289307	60048.75
202.873199	79532.773438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125712
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=p-Hydroxymandelic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(C(=O)O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)
INCHIAUX=YHXHKYRQLYQUIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125712
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125712
SCANS=6101
51.023602	361352.5
53.002899	110356.296875
56.254902	30757.980469
63.813702	33289.769531
67.0186	333349.09375
68.997803	116362.398438
92.0261	54412.808594
93.034103	68671.796875
95.013397	1409275.0
95.032402	80547.679688
97.0289	101690.898438
105.896797	35964.429688
111.310699	40103.890625
121.029198	613550.8125
122.024399	47822.578125
123.008499	2600098.0
123.044899	397457.59375
139.003693	41811.699219
141.019196	74054.632812
146.025101	42100.351562
166.998505	1346481.0
167.018005	144607.296875
167.034897	1723528.0
201.071304	71233.226562
201.289993	162248.09375
202.872696	155337.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125718
PEPMASS=387.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha,alpha-Trehalose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125718
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125718
SCANS=6107
55.0187	79809.40625
55.021999	14678.589844
57.034401	48781.859375
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73.029198	93566.632812
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83.019798	14535.769531
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85.035698	35498.96875
87.0084	97935.632812
87.0149	12098.910156
87.045097	10253.05957
89.017197	54620.921875
89.024101	1758737.0
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89.034302	67361.398438
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97.029503	17586.029297
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101.024101	1436208.0
101.032501	137741.5
101.036201	52468.820312
107.034798	11554.919922
113.0242	843795.125
113.034103	74076.546875
114.028503	11927.629883
119.034798	730650.6875
119.045502	55087.660156
119.050301	24020.339844
125.024399	35852.210938
131.034805	99802.96875
142.204193	8144.740234
143.034805	203260.0
143.048492	14219.820312
145.432404	8317.280273
149.045395	55037.460938
161.045593	161195.90625
162.528793	8736.580078
173.498001	19369.580078
179.056	506065.90625
179.074707	20284.119141
200.227203	10681.589844
202.101501	209.220001
341.1091	2373498.0
342.112305	52123.960938
361.237213	9453.740234
387.114288	48091.371094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125719
PEPMASS=387.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha,alpha-Trehalose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125719
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125719
SCANS=6108
50.9758	55285.058594
53.616501	54307.789062
55.018902	130365.703125
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66.165604	49126.429688
69.021896	64204.941406
69.931	51055.851562
71.013603	3005732.0
71.0186	504801.90625
73.029503	136107.59375
73.033699	62299.128906
73.463699	73518.132812
73.779404	52320.980469
80.270599	57878.089844
83.013702	146391.796875
85.029198	466579.90625
87.008698	123109.101562
87.014	61269.429688
89.024101	2820853.0
89.031097	336996.3125
95.013496	276466.0
98.065804	74532.976562
101.024101	2245591.0
101.032501	248941.90625
113.0242	1439860.0
119.034798	1152432.0
119.045197	86883.382812
131.034897	204404.296875
143.034897	334990.40625
147.029694	55582.191406
149.0457	137050.203125
161.045395	294435.8125
161.614304	55988.0
178.083496	58852.011719
179.056	730578.375
202.100998	277.269989
341.109314	4662347.0
342.112305	78783.523438
351.15921	67256.65625
387.117401	86973.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125720
PEPMASS=387.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha,alpha-Trehalose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125720
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125720
SCANS=6109
55.018799	81718.71875
57.034599	66043.453125
59.013599	3662461.0
59.017399	734129.5
66.476196	41494.640625
71.013603	1857043.0
71.0186	273275.0
71.021103	77253.570312
73.029503	79651.15625
83.013901	84936.84375
85.029198	271749.5
85.0355	75203.203125
87.008797	110425.203125
87.178001	45359.5
89.024101	1770022.0
89.030998	233294.09375
95.013802	130769.296875
101.024101	1356992.0
101.032501	127275.101562
113.0242	883189.125
119.034798	711681.8125
125.024101	45416.058594
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143.034698	260691.0
148.541199	47399.859375
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161.045807	232469.40625
173.514893	58228.738281
179.055893	595334.375
312.055908	42455.210938
341.1091	3137589.0
341.180786	83922.421875
342.113007	51023.199219
387.117188	99125.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125721
PEPMASS=401.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha,alpha-Trehalose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125721
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125721
SCANS=6110
55.018799	509449.5
57.034401	244428.90625
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59.013699	24082440.0
60.0172	156306.5
71.013702	8872915.0
72.017097	98428.632812
73.029404	499523.40625
82.491096	81106.90625
83.013802	677306.875
85.029404	1396610.0
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87.044899	78295.382812
89.0243	19288630.0
90.027603	221290.203125
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99.008698	80121.328125
101.0243	8693312.0
102.028099	166786.703125
113.024399	5127251.0
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120.038399	112876.601562
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143.034897	1209486.0
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180.059601	220594.703125
188.771194	79316.632812
201.070694	115069.601562
201.2892	180523.296875
202.873795	167390.296875
288.388702	82133.25
325.794098	70117.0625
341.109314	23787770.0
342.11261	1330163.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125722
PEPMASS=401.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha,alpha-Trehalose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125722
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125722
SCANS=6111
55.0187	504129.6875
57.0345	268176.8125
59.013699	26926790.0
60.017101	189680.40625
71.013702	9605830.0
72.016899	230911.203125
73.029297	483852.6875
78.086403	129711.0
83.013702	631588.875
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89.0243	22402820.0
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95.013702	513501.3125
101.0243	9774823.0
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119.034897	9088008.0
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206.594101	122926.0
268.14801	106803.5
341.109192	26737930.0
342.112915	1558651.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125723
PEPMASS=401.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha,alpha-Trehalose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125723
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125723
SCANS=6112
55.018799	415537.5
57.0345	189493.59375
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59.013802	21686550.0
59.9716	170096.296875
71.013802	8507228.0
72.017197	192082.796875
73.029404	353617.0
83.013702	560818.625
85.029404	1418114.0
87.008598	405053.40625
89.0243	18247500.0
90.027397	223784.296875
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101.0243	7972975.0
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119.035004	6960642.0
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143.035004	1051131.0
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215.522003	125598.703125
267.776093	145090.0
277.203613	138314.90625
341.108887	27131820.0
342.112213	1417304.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125724
PEPMASS=401.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha,alpha-Trehalose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125724
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125724
SCANS=6113
55.018902	150380.5
57.034401	196164.703125
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60.0172	140830.796875
71.013802	5007594.0
73.029404	294732.5
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85.029404	820628.875
85.479202	104834.5
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113.024498	2523903.0
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119.035004	3784842.0
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131.035294	297381.5
143.035095	760776.375
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161.0457	874105.375
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179.056107	4235955.0
179.073196	273214.3125
197.923401	172659.0
201.070694	239221.203125
201.287903	186415.203125
202.873306	201550.5
341.1091	16652450.0
342.11261	950880.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125725
PEPMASS=401.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha,alpha-Trehalose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125725
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125725
SCANS=6114
55.018799	103626.898438
56.803799	71331.257812
59.013699	5942601.0
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78.465599	69101.390625
83.013901	151617.296875
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119.034897	1868667.0
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136.677307	71884.796875
143.0345	231127.5
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179.056107	2069571.0
193.364807	79210.539062
201.071396	118051.703125
201.288406	237102.09375
202.873596	248258.90625
341.1091	6672363.0
342.111908	342603.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125726
PEPMASS=401.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha,alpha-Trehalose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125726
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125726
SCANS=6115
113.0252	8600.700195
119.029198	7035.660156
119.0373	24721.939453
143.034805	22940.320312
155.841599	13711.879883
161.045303	36523.199219
179.039398	17044.320312
179.056198	221163.40625
201.291397	25320.640625
202.8703	23722.880859
339.384796	57635.761719
341.109894	33725800.0
342.113007	1592619.0
342.148712	23084.509766
342.847809	61025.878906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125727
PEPMASS=611.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Neohesperidin dihydrochalcone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
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INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
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SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125727
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125727
SCANS=6116
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381.291687	201156.703125
611.199585	782647.875
612.204102	220284.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125728
PEPMASS=611.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Neohesperidin dihydrochalcone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
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INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125728
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125728
SCANS=6117
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345.099609	404576.40625
596.401672	231388.296875
611.196899	1066957.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125729
PEPMASS=611.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Neohesperidin dihydrochalcone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
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INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125729
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125729
SCANS=6118
57.034302	609628.875
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006125730
PEPMASS=611.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Neohesperidin dihydrochalcone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125730
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125730
SCANS=6119
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387.10611	163654.703125
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006125731
PEPMASS=611.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Neohesperidin dihydrochalcone - 30.0 eV [M-H]-
PI=PI
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INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125731
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125731
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612.202881	14502770.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125732
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Neohesperidin dihydrochalcone - 30.0 eV [M-H]-
PI=PI
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INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125732
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125732
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612.203918	590632.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125733
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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BEGIN IONS
TITLE=CCMSLIB00006125734
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
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PI=PI
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END IONS

BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=N/A
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FILENAME=spectra_from_json.mgf
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PI=PI
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SPECTRUMID=CCMSLIB00006125735
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125735
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006125736
PEPMASS=611.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
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PI=PI
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125736
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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FILENAME=spectra_from_json.mgf
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287.055908	125816.5
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384.018402	9676.030273
510.28949	9120.139648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125738
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
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PI=PI
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006125739
PEPMASS=611.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Neohesperidin dihydrochalcone - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125739
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125739
SCANS=6128
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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NAME=Neohesperidin dihydrochalcone - 40.0 eV [M-H]-
PI=PI
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INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006125741
PEPMASS=611.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Neohesperidin dihydrochalcone - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
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SPECTRUMID=CCMSLIB00006125741
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006125742
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
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PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(C(=O)O)N
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INCHIAUX=JINBYESILADKFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125742
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125742
SCANS=6131
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173.5177	5537.790039
180.839996	3943.310059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125743
PEPMASS=118.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminomalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(C(=O)O)N
INCHI=InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)
INCHIAUX=JINBYESILADKFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125743
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125743
SCANS=6132
56.014198	5454.209961
65.785896	3443.100098
72.008904	24120.039062
74.019402	48987.558594
74.024498	1397341.0
74.0298	213655.296875
74.032303	51618.070312
85.775803	3326.129883
88.387001	4183.509766
95.943802	3471.709961
118.014397	119808.398438
169.237503	4275.049805
172.091293	3573.350098
173.519104	4388.850098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125744
PEPMASS=118.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminomalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(C(=O)O)N
INCHI=InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)
INCHIAUX=JINBYESILADKFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125744
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125744
SCANS=6133
50.124298	3234.209961
56.014198	4886.680176
56.971199	3584.310059
71.4217	4050.620117
72.008797	25210.199219
74.019302	39137.890625
74.024498	1162642.0
74.0298	199269.703125
74.032402	44218.128906
80.333801	3779.0
89.077103	3747.330078
96.138298	3589.699951
116.759903	3477.399902
118.014397	114971.898438
118.024902	10892.639648
129.850494	4632.680176
147.822693	3400.73999
154.233002	3742.620117
159.010803	3857.409912
169.856506	3259.23999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125745
PEPMASS=118.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminomalonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(C(=O)O)N
INCHI=InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)
INCHIAUX=JINBYESILADKFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125745
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125745
SCANS=6134
72.008904	28558.460938
74.019302	41764.0
74.024498	1260640.0
74.0298	184992.09375
74.032303	48088.789062
87.699303	4162.890137
90.1511	3456.419922
90.303802	3730.340088
123.750397	3427.0
173.500595	5329.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125746
PEPMASS=118.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminomalonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(C(=O)O)N
INCHI=InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)
INCHIAUX=JINBYESILADKFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125746
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125746
SCANS=6135
50.41	3445.709961
60.151798	3775.25
64.740402	3006.939941
72.008904	40966.828125
74.019302	60491.199219
74.024498	1798713.0
74.0298	254001.203125
74.032303	65578.59375
82.894203	3633.570068
89.820099	3581.350098
91.295898	4003.899902
111.651199	3620.889893
113.261597	3776.409912
113.537903	3303.280029
156.735596	3850.860107
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125747
PEPMASS=118.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminomalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(C(=O)O)N
INCHI=InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)
INCHIAUX=JINBYESILADKFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125747
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125747
SCANS=6136
50.506599	3788.040039
56.013699	16102.519531
59.0135	42518.210938
72.008797	17958.560547
74.024399	1742943.0
100.925598	384835.0
100.936699	6463.930176
117.928299	263995.6875
118.0056	6789.299805
118.014297	90546.398438
126.242798	3321.310059
143.638107	3584.689941
173.485199	4593.279785
201.070801	5087.069824
201.291	9444.900391
202.871201	8884.469727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125748
PEPMASS=118.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminomalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(C(=O)O)N
INCHI=InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)
INCHIAUX=JINBYESILADKFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125748
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125748
SCANS=6137
50.061798	3450.790039
52.192402	3263.159912
53.441601	3812.909912
56.013802	11282.709961
56.191502	3009.379883
59.0135	41147.660156
72.008698	17729.5
73.849098	4738.919922
74.024399	1650681.0
74.2005	4438.310059
77.883301	3435.580078
99.925201	3833.370117
100.925598	406293.09375
117.928398	254147.5
118.005501	7104.700195
118.014297	103141.203125
118.029602	7450.490234
141.772903	3213.73999
201.288803	15165.580078
202.873093	12612.860352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125749
PEPMASS=118.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminomalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(C(=O)O)N
INCHI=InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)
INCHIAUX=JINBYESILADKFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125749
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125749
SCANS=6138
52.5569	3722.820068
56.013901	10673.580078
56.284302	3181.320068
59.0135	40234.738281
59.018799	3818.939941
72.008797	20816.470703
74.024399	1677858.0
77.760201	3336.939941
85.474197	4061.629883
100.925598	433139.3125
111.018402	3898.469971
117.928398	285184.8125
117.986397	5993.879883
118.014297	91616.390625
118.029297	7270.410156
201.071701	8811.94043
201.288696	5629.640137
202.873703	4230.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125750
PEPMASS=118.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminomalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(C(=O)O)N
INCHI=InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)
INCHIAUX=JINBYESILADKFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125750
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125750
SCANS=6139
55.0853	3450.209961
56.013802	13304.959961
59.0135	42007.929688
62.292801	4283.759766
72.008797	20379.480469
74.024399	1604602.0
91.1222	3573.26001
100.925598	394722.6875
117.928398	279001.6875
117.986298	4361.779785
118.005501	6394.720215
118.014297	98474.953125
127.132401	3361.840088
173.501999	4815.740234
201.070099	5275.180176
201.289093	10283.919922
202.872299	11967.129883
203.443497	4160.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125751
PEPMASS=118.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminomalonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(C(=O)O)N
INCHI=InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)
INCHIAUX=JINBYESILADKFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125751
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125751
SCANS=6140
56.013901	12496.230469
58.380001	3808.830078
59.0135	39434.050781
72.008797	18894.619141
74.024399	1567547.0
77.838097	3173.649902
100.925598	439971.59375
101.019699	3560.909912
117.928398	281507.59375
117.986	5890.279785
118.0056	6042.669922
118.014397	92995.921875
118.029404	7675.330078
120.044601	3636.189941
172.010406	4189.359863
172.206497	3945.899902
173.485306	5572.310059
183.750107	4172.97998
201.071304	6911.75
201.289398	8599.169922
202.873795	6993.149902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125752
PEPMASS=118.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminomalonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(C(=O)O)N
INCHI=InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)
INCHIAUX=JINBYESILADKFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125752
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125752
SCANS=6141
54.2995	3370.219971
55.030399	3780.639893
56.542	4343.490234
60.002998	3366.340088
72.008797	21534.789062
74.024399	1813417.0
82.334297	3735.689941
111.2043	4380.259766
136.384995	4460.589844
201.071304	6413.299805
201.289993	8083.669922
202.873001	6896.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125753
PEPMASS=118.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminomalonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(C(=O)O)N
INCHI=InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)
INCHIAUX=JINBYESILADKFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125753
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125753
SCANS=6142
72.008904	19715.279297
74.024399	1811887.0
99.788696	3278.790039
181.734894	4202.97998
201.070694	7721.080078
201.290207	8594.169922
202.871796	8116.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125754
PEPMASS=118.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminomalonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(C(=O)O)N
INCHI=InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)
INCHIAUX=JINBYESILADKFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125754
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125754
SCANS=6143
72.008797	21553.650391
74.024399	1771792.0
99.832298	3461.52002
106.957901	3518.360107
136.707001	3485.75
148.037292	3801.02002
178.343399	4128.609863
201.071106	6334.47998
201.289398	4905.720215
202.872101	7226.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125755
PEPMASS=118.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminomalonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(C(=O)O)N
INCHI=InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)
INCHIAUX=JINBYESILADKFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125755
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125755
SCANS=6144
66.589203	3905.209961
72.008904	17322.199219
74.024597	1585524.0
74.823303	3741.699951
78.231903	3643.72998
131.794998	4114.0
201.070602	5003.459961
201.290207	14926.370117
202.871796	16063.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125756
PEPMASS=118.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminomalonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(C(=O)O)N
INCHI=InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)
INCHIAUX=JINBYESILADKFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125756
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125756
SCANS=6145
63.233601	3659.820068
64.334099	4109.490234
72.008904	12980.169922
74.024399	1091987.0
90.508698	3741.919922
93.957397	3546.320068
95.1119	3175.909912
115.749199	3436.959961
201.070297	8474.839844
201.289993	9934.820312
202.872498	10853.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125757
PEPMASS=129.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-Glutaconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(/C=C/C(=O)O)C(=O)O
INCHI=InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+
INCHIAUX=XVOUMQNXTGKGMA-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125757
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125757
SCANS=6146
53.629501	3475.469971
60.111	3415.600098
67.018898	8351.80957
67.022499	3775.800049
70.264198	3519.469971
73.3321	4006.469971
84.985001	13546.400391
84.990402	6217.100098
85.029198	384222.40625
85.035698	48823.929688
85.038803	13315.870117
89.322403	3216.310059
97.931503	7160.5
98.938904	25889.160156
116.3647	3627.310059
121.672501	3513.810059
122.521797	3757.929932
177.946396	3384.72998
193.341293	3377.830078
202.101303	325.809998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125758
PEPMASS=144.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-ACETAMIDOBUTYRIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125758
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125758
SCANS=6147
52.019199	170447.296875
54.034698	1706682.0
54.037998	356834.0
57.7033	91305.140625
58.029598	5292373.0
58.033298	1077471.0
84.045197	689034.8125
85.029404	129921.796875
91.240799	108631.398438
94.459	104032.0
98.060898	543118.8125
100.076599	8738559.0
100.084801	904664.125
100.088402	332015.6875
102.055801	12653440.0
102.064201	1286723.0
102.0681	438845.0
126.056	2517797.0
126.067299	196363.703125
144.066406	7432659.0
144.080399	524938.8125
171.052902	122484.296875
173.496002	233198.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125759
PEPMASS=144.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-ACETAMIDOBUTYRIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125759
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125759
SCANS=6148
51.105099	113991.296875
52.019199	217026.203125
52.021702	177988.796875
54.034599	1595717.0
54.037998	366469.40625
57.823799	107893.398438
58.029598	6382240.0
58.033298	1311297.0
84.045197	844580.875
85.0298	183274.59375
95.476196	114067.0
98.060799	598722.625
98.158798	126590.398438
100.0765	10828350.0
100.084702	1093639.0
100.088799	324196.59375
100.684898	107511.296875
102.055702	15625580.0
102.064201	1523265.0
102.0681	603939.3125
113.786003	116254.398438
126.055901	2985014.0
126.067299	174891.90625
127.064598	126045.101562
144.066406	9464362.0
144.0802	610318.8125
146.516006	113677.0
176.587097	115763.703125
202.101196	283.690002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125760
PEPMASS=144.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-ACETAMIDOBUTYRIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125760
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125760
SCANS=6149
52.019199	218896.09375
52.021702	129818.101562
54.034599	2025152.0
54.037998	474814.8125
55.262798	108930.398438
56.748501	135202.5
58.029598	6583782.0
58.033199	1411403.0
69.4123	112717.101562
71.0504	118978.703125
84.045197	877619.5
85.0299	189835.703125
98.060799	684451.375
100.0765	11673640.0
100.084702	1233691.0
100.088303	392739.90625
102.055702	16517610.0
102.064201	1694791.0
102.0681	565731.125
126.055801	3096301.0
126.067001	195482.796875
134.958206	116989.898438
144.066299	10211560.0
144.0802	683453.8125
144.086502	354354.1875
173.495407	227780.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125761
PEPMASS=144.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-ACETAMIDOBUTYRIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125761
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125761
SCANS=6150
52.0191	334005.5
54.034698	1458991.0
54.037998	350471.1875
56.6861	112105.5
58.029598	4669486.0
58.033298	1009082.0
84.045197	746178.875
85.0298	157825.40625
88.367897	106153.203125
98.060997	526139.0
100.0765	8889796.0
100.084801	941658.875
102.055801	12816040.0
102.064301	1299373.0
126.055901	2461111.0
126.067001	208879.796875
144.066406	7669988.0
144.080307	547527.5
173.519394	315820.8125
195.156693	130476.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125762
PEPMASS=144.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-ACETAMIDOBUTYRIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125762
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125762
SCANS=6151
52.019199	210390.90625
54.034698	1090189.0
58.029598	4112787.0
58.033298	762995.3125
70.700203	106420.296875
84.045097	488206.6875
86.162804	106203.796875
98.060699	397205.1875
100.076599	7301783.0
100.084801	688019.3125
102.055801	10159400.0
102.064201	971161.5
102.067902	330736.40625
126.055901	1672975.0
126.0672	120399.5
144.066406	5718127.0
144.0802	341274.8125
150.356796	109487.203125
173.519302	282924.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125763
PEPMASS=144.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-ACETAMIDOBUTYRIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125763
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125763
SCANS=6152
58.029598	817127.375
58.0331	149209.203125
72.227203	90029.421875
84.045197	851740.3125
100.076599	2969601.0
100.084801	294306.1875
102.055801	36289192.0
102.064201	3330222.0
102.068001	1279568.0
126.055901	11518780.0
126.067398	769678.5
126.072304	407840.59375
202.1017	370.950012
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125764
PEPMASS=144.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-ACETAMIDOBUTYRIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125764
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125764
SCANS=6153
51.694099	115210.703125
58.029598	883488.1875
58.0331	165074.296875
84.045303	679701.375
96.6651	102061.703125
97.395699	101946.703125
100.076599	3242426.0
100.0849	333662.5
102.055801	38746380.0
102.064201	3668171.0
102.068001	1352293.0
126.055901	12206160.0
126.067497	758671.125
126.072304	515783.5
172.403503	100733.203125
202.102097	467.570007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125765
PEPMASS=144.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-ACETAMIDOBUTYRIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125765
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125765
SCANS=6154
50.669899	106787.398438
58.029598	821831.0
68.220398	126557.296875
84.045097	736807.5
100.076599	3006486.0
100.084702	264720.40625
102.055801	33168040.0
102.064201	3012159.0
102.068001	1218211.0
126.055901	10084190.0
126.067497	688169.8125
126.072701	233702.5
128.660294	121196.203125
150.130203	125597.296875
155.231506	133399.90625
171.180603	122491.203125
173.496094	404090.0
202.101807	418.339996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125766
PEPMASS=144.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-ACETAMIDOBUTYRIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125766
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125766
SCANS=6155
55.674301	104036.0
56.605099	109043.703125
58.029598	391443.6875
84.045197	426296.90625
100.076599	1679418.0
100.084602	167868.203125
102.055801	18954480.0
102.064201	1701473.0
102.068001	737173.125
119.638	107229.0
126.055901	6406887.0
126.067398	444820.8125
173.495499	225256.296875
188.716202	107164.898438
202.102097	490.140015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125767
PEPMASS=144.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-ACETAMIDOBUTYRIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125767
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125767
SCANS=6156
56.2351	46097.878906
56.462799	64894.730469
58.029598	116261.5
60.368401	50958.480469
71.017097	53226.46875
76.4375	50784.03125
84.045601	108581.398438
97.088997	63573.699219
100.0765	352512.40625
102.055801	4722702.0
102.064201	443968.90625
108.780296	61243.359375
112.239601	57340.03125
115.815399	71227.96875
126.055901	1379609.0
126.067101	90337.773438
134.085602	52136.089844
202.101898	521.789978
204.475296	56866.011719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125768
PEPMASS=144.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-ACETAMIDOBUTYRIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125768
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125768
SCANS=6157
52.018902	1362372.0
54.034599	14225230.0
54.202801	182450.296875
55.937901	171488.90625
56.050201	1142232.0
58.029499	27234810.0
59.013802	224158.796875
71.049896	355300.40625
82.029404	336784.6875
82.065804	335974.5
84.040398	235042.90625
84.045097	3945795.0
84.666801	209930.796875
85.029198	894655.0
98.060699	2752396.0
100.076401	44256860.0
102.055702	61739020.0
126.055901	9767559.0
128.849792	204174.203125
144.066406	23824410.0
184.404495	211674.90625
203.035797	180258.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125769
PEPMASS=144.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-ACETAMIDOBUTYRIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125769
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125769
SCANS=6158
52.018902	1309227.0
54.0345	14868810.0
56.050201	1182275.0
58.029499	31072160.0
71.050102	390531.40625
80.194099	202816.59375
82.029602	374710.5
82.0662	296445.0
84.045097	4307299.0
85.029099	1300507.0
94.897102	205395.5
98.054298	291967.8125
98.060699	3129617.0
100.076401	49015540.0
102.055702	67381688.0
126.055901	10790640.0
144.066406	25205370.0
144.077698	347936.3125
144.0802	517699.09375
201.070694	288842.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125770
PEPMASS=144.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-ACETAMIDOBUTYRIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125770
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125770
SCANS=6159
52.018902	1291666.0
53.309101	250476.40625
54.034599	13665440.0
56.050201	1229456.0
58.029499	27334570.0
58.0345	706376.375
71.049797	519668.3125
77.316002	263993.40625
82.065804	294357.09375
84.040298	295487.09375
84.045097	3723422.0
85.029099	743084.125
94.992302	228903.40625
98.060699	2727424.0
100.076401	44006880.0
102.055702	63266240.0
126.055801	9520515.0
130.843903	293977.1875
137.838303	253458.59375
144.066406	22769070.0
201.071396	350770.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125771
PEPMASS=144.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-ACETAMIDOBUTYRIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125771
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125771
SCANS=6160
51.493	205342.0
52.018902	948366.875
53.699699	217392.5
54.0345	12116210.0
56.050201	1138808.0
58.029499	22929460.0
71.050102	507706.59375
82.066299	427436.90625
84.045097	2694721.0
85.029198	541369.875
98.060699	2144735.0
100.076401	35184632.0
102.055702	48583500.0
106.656197	265996.6875
116.541496	253909.40625
126.045799	420091.0
126.055801	8393385.0
136.730804	224517.5
144.066299	19364070.0
166.027206	308158.3125
173.503098	353524.6875
201.291595	315820.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125772
PEPMASS=144.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-ACETAMIDOBUTYRIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125772
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125772
SCANS=6161
52.0191	680439.125
54.034698	8186437.0
55.408501	158977.40625
56.0504	965348.0
58.029701	15891560.0
62.377602	191819.703125
64.887299	179035.796875
82.066498	205112.203125
84.045303	1907323.0
85.029198	501797.09375
98.060898	1292343.0
100.076599	24726770.0
102.055901	34763088.0
121.4748	179482.59375
126.056099	5881453.0
144.066498	13283620.0
165.259506	200226.5
201.070908	330349.0
201.291107	241287.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125773
PEPMASS=144.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-ACETAMIDOBUTYRIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125773
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125773
SCANS=6162
58.029499	2238867.0
59.013599	55446.550781
78.569603	58894.71875
84.004601	68711.25
84.045097	1496548.0
85.029099	321024.3125
85.033997	54059.21875
100.076401	9046754.0
101.772499	139433.0
102.055702	95249480.0
102.340302	161767.59375
104.043999	57526.078125
110.908302	59307.929688
119.313797	68591.71875
126.055801	28052870.0
144.066498	311419.40625
144.385193	66198.3125
201.289597	171129.09375
202.872192	159635.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125774
PEPMASS=144.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-ACETAMIDOBUTYRIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125774
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125774
SCANS=6163
54.105301	150856.203125
58.029499	4197890.0
59.390999	129688.703125
65.4645	134451.703125
72.863297	134884.90625
81.877098	129655.601562
84.040497	185630.203125
84.044998	2432054.0
85.028999	584735.1875
87.221901	136237.90625
94.2258	151395.0
100.076401	13226520.0
102.055702	153643504.0
104.1595	165685.90625
125.078796	150512.0
126.055801	44564672.0
201.070908	250085.296875
201.288406	264273.90625
202.873398	318124.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125775
PEPMASS=144.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-ACETAMIDOBUTYRIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125775
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125775
SCANS=6164
56.5723	221622.5
56.772499	206613.5
58.029701	5052704.0
73.940804	216956.296875
84.045403	2497053.0
85.029297	676002.125
100.076599	16549280.0
101.772903	380807.09375
102.055901	192603200.0
102.340202	524918.125
121.5783	229085.5
126.056099	51949180.0
201.071899	420170.09375
201.290207	1369918.0
202.871704	1262833.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125776
PEPMASS=144.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-ACETAMIDOBUTYRIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125776
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125776
SCANS=6165
51.009899	204023.0
58.029499	2669924.0
64.183502	204453.203125
64.724297	242185.0
66.876099	227742.90625
67.523903	211845.796875
84.045197	1437336.0
85.029198	397583.5
92.0793	226503.90625
100.076401	8504149.0
102.055702	100180096.0
126.055901	28424830.0
126.065399	353770.8125
126.071404	331689.3125
190.509506	224516.296875
192.407303	271606.90625
201.071198	274304.8125
201.291199	890808.8125
202.871094	1001392.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125777
PEPMASS=144.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-ACETAMIDOBUTYRIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)NCCCC(=O)O
INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125777
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125777
SCANS=6166
58.029499	760391.875
61.4725	108098.203125
65.001404	103747.5
75.583099	98263.226562
84.044998	558111.5
84.050301	112641.101562
100.069603	182086.90625
100.076401	2955426.0
102.055702	33114920.0
126.055901	9440083.0
201.070602	245440.796875
201.289795	517633.90625
202.871796	475396.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125778
PEPMASS=149.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenylglyoxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)C(=O)O
INCHI=InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
INCHIAUX=FAQJJMHZNSSFSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125778
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125778
SCANS=6167
67.367599	181152.0
103.947304	186952.59375
105.034897	364018.90625
121.030098	416035.3125
149.0242	7540321.0
202.1017	272.600006
204.1604	208719.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125779
PEPMASS=149.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenylglyoxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)C(=O)O
INCHI=InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
INCHIAUX=FAQJJMHZNSSFSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125779
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125779
SCANS=6168
52.682999	221971.203125
55.089199	265619.8125
57.499599	217243.203125
82.946297	484468.6875
105.034302	2882325.0
121.029297	1546617.0
123.045097	854243.625
142.779495	217312.296875
172.2164	238251.40625
202.101501	250.979996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125780
PEPMASS=149.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenylglyoxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)C(=O)O
INCHI=InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
INCHIAUX=FAQJJMHZNSSFSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125780
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125780
SCANS=6169
58.517399	316754.40625
65.6241	355058.90625
105.0345	1775607.0
121.029297	1021418.0
123.046501	408741.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125781
PEPMASS=149.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenylglyoxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)C(=O)O
INCHI=InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
INCHIAUX=FAQJJMHZNSSFSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125781
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125781
SCANS=6170
70.656601	692164.5
88.068298	948641.8125
105.034401	1222706.0
121.028999	1231134.0
149.0242	13646400.0
201.070496	1815290.0
201.291901	1589897.0
202.870697	1466209.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125782
PEPMASS=149.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenylglyoxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)C(=O)O
INCHI=InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
INCHIAUX=FAQJJMHZNSSFSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125782
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125782
SCANS=6171
77.039497	1103650.0
82.9459	1149217.0
84.942802	918030.875
93.151001	802827.1875
105.034302	37074800.0
121.029198	8370512.0
123.044998	8767702.0
190.906006	845721.8125
201.070206	1136747.0
201.290894	2441788.0
202.870193	2398600.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125783
PEPMASS=149.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Phenylglyoxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)C(=O)O
INCHI=InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
INCHIAUX=FAQJJMHZNSSFSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125783
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125783
SCANS=6172
61.794701	780862.3125
70.2584	641825.0
72.4049	776677.6875
77.039497	1227925.0
87.863899	709202.125
91.504402	692228.3125
98.383499	780266.8125
105.034302	34869608.0
117.478401	725322.875
119.024002	789677.625
121.029198	8376345.0
123.0448	9792741.0
131.786896	688192.6875
138.404205	764284.1875
173.501205	867102.375
201.071503	1006045.0
201.288803	2544702.0
202.873795	2276412.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125784
PEPMASS=156.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL PROLINE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125784
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125784
SCANS=6173
58.871101	43808.429688
96.219101	42171.539062
114.055901	15119340.0
114.065903	1308496.0
114.070198	557305.125
151.094498	44606.929688
156.066498	1670199.0
202.1017	272.130005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125785
PEPMASS=156.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL PROLINE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125785
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125785
SCANS=6174
55.952702	7891.140137
57.034199	9725.75
57.5075	7180.160156
66.035004	9453.799805
66.564598	8110.720215
68.050499	18149.179688
84.045502	19595.619141
86.024498	22983.539062
105.1605	8044.850098
112.076401	8623.900391
114.055901	10379240.0
114.065804	912976.5
114.070198	387933.6875
156.066498	1218763.0
156.082306	70254.46875
156.088806	39478.078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125786
PEPMASS=156.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL PROLINE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125786
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125786
SCANS=6175
56.062599	8146.669922
66.035103	15634.169922
68.050598	10579.400391
84.0457	16158.5
86.024696	22098.109375
86.0298	10121.339844
86.377701	8705.929688
112.0401	15117.480469
114.055801	10989770.0
114.065804	943720.0
114.070099	401297.59375
156.066406	1329128.0
156.082199	77618.328125
156.088806	41832.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125787
PEPMASS=156.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL PROLINE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125787
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125787
SCANS=6176
57.0345	10640.959961
60.1987	7187.759766
62.8573	7642.490234
66.034897	16377.150391
68.050598	11714.469727
82.544998	7794.0
84.045601	16351.209961
86.024399	25722.640625
107.844597	8403.129883
112.040604	14671.5
112.076599	12524.480469
114.055801	11241580.0
114.065804	996943.0
114.070099	412581.5
116.667198	7411.970215
156.066406	1262273.0
156.082306	74713.078125
156.088806	39143.621094
179.054504	7919.049805
193.607193	7917.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125788
PEPMASS=156.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL PROLINE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125788
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125788
SCANS=6177
51.5816	7893.419922
66.035004	15352.540039
68.050697	15639.179688
72.216499	8886.160156
84.045601	12687.089844
86.024696	18693.369141
112.0411	14637.129883
112.076599	9984.400391
114.055901	9680506.0
114.065903	834560.375
114.070198	339996.59375
156.066498	1119987.0
156.082397	64386.070312
156.088699	38545.199219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125789
PEPMASS=156.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL PROLINE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125789
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125789
SCANS=6178
54.240299	21646.740234
56.640202	24589.449219
56.7864	22402.630859
59.783401	22018.419922
74.270203	24139.179688
114.055901	26886280.0
114.065804	2072562.0
114.070099	991350.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125790
PEPMASS=156.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL PROLINE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125790
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125790
SCANS=6179
56.114899	46743.769531
69.2071	45923.828125
75.134499	45073.921875
82.028099	44804.128906
96.572701	45805.691406
112.209503	46159.460938
114.055901	24337670.0
114.065903	1896398.0
114.070099	898387.8125
128.030304	42865.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125791
PEPMASS=156.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL PROLINE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125791
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125791
SCANS=6180
52.756802	8420.05957
59.560902	7506.640137
64.690102	8028.0
66.612602	8447.80957
66.739304	7503.830078
79.510101	7932.089844
114.055901	15559480.0
114.065804	1228728.0
114.070099	563361.3125
114.415398	8624.650391
173.497192	15399.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125792
PEPMASS=156.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL PROLINE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125792
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125792
SCANS=6181
70.4328	8393.860352
114.055901	13801690.0
114.065903	1127406.0
114.070099	487916.3125
156.066605	11870.549805
202.101395	207.720001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125793
PEPMASS=156.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL PROLINE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125793
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125793
SCANS=6182
54.477402	7421.47998
55.473801	7983.439941
56.829601	8467.849609
80.415298	8987.75
87.198601	7875.350098
94.429703	7333.990234
104.670998	8496.160156
114.055901	8249260.0
114.065804	647710.125
114.070099	300798.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125794
PEPMASS=156.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL PROLINE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125794
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125794
SCANS=6183
59.013599	441260.09375
60.016899	176130.703125
60.124599	27659.210938
68.0504	103113.5
71.598	25693.0
80.986397	27802.560547
84.045197	50851.320312
86.024597	95979.117188
112.040298	67380.65625
113.721001	40974.761719
114.055901	25884080.0
114.3918	33202.980469
114.934303	31325.710938
147.309097	29803.830078
156.066696	1925303.0
193.536697	31938.660156
201.290207	71660.84375
202.872604	58639.261719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125795
PEPMASS=156.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL PROLINE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125795
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125795
SCANS=6184
57.034599	56316.519531
59.013599	526158.125
60.016899	202547.796875
68.0504	163366.0
86.024597	69990.953125
113.721199	65862.5
114.055901	34187400.0
114.391998	72778.351562
114.934097	51239.75
142.213806	50048.878906
150.593597	38612.488281
156.066605	2465362.0
201.071198	88701.75
201.290497	156403.703125
202.871902	134154.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125796
PEPMASS=156.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL PROLINE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125796
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125796
SCANS=6185
54.151001	51645.03125
59.013802	620898.8125
60.017101	217908.59375
65.336899	46001.640625
68.050499	129887.5
86.024498	62961.191406
92.199203	44964.339844
112.0411	70678.328125
113.721199	70786.210938
114.056099	34575140.0
156.066696	2383960.0
201.071701	69655.203125
201.289505	164222.0
202.872299	188465.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125797
PEPMASS=156.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL PROLINE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125797
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125797
SCANS=6186
56.447498	51506.128906
57.0345	59656.921875
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60.017101	203952.796875
64.741798	42035.160156
68.050499	170506.40625
84.045502	51561.960938
86.024498	119296.398438
96.635498	37324.089844
97.931702	47324.578125
102.993202	54153.910156
114.056	28795320.0
114.933098	48283.960938
117.048798	44908.378906
156.066696	1901409.0
201.070999	52016.21875
201.287903	93832.632812
202.874207	55459.71875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125798
PEPMASS=156.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL PROLINE - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125798
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125798
SCANS=6187
59.013599	480716.40625
60.016998	179543.5
68.0504	90720.15625
72.464996	41104.488281
73.7593	35965.519531
84.045197	56141.390625
86.024399	59278.070312
87.696503	41869.769531
97.931801	45649.941406
111.300499	35241.480469
114.055901	22536720.0
114.3936	41892.628906
120.446602	35848.640625
156.066696	1486232.0
188.631393	39601.921875
201.069504	58151.648438
201.287704	115277.5
202.874802	107647.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125799
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL PROLINE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125799
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125799
SCANS=6188
59.013401	49698.640625
71.4533	16320.639648
92.030899	15988.700195
107.792503	16759.279297
113.721298	47090.460938
114.055702	32890700.0
114.391701	44162.839844
114.8283	17725.570312
129.287994	17869.289062
173.500198	29574.859375
201.289307	38623.230469
202.872498	36668.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125800
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL PROLINE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125800
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125800
SCANS=6189
53.2859	36826.5
59.013699	65881.882812
61.841099	38663.589844
64.6558	32248.220703
88.032204	34216.171875
113.721001	70857.726562
114.055801	55979660.0
114.391701	71220.742188
173.501205	48442.179688
201.071899	48944.070312
201.290405	80262.46875
202.870499	83793.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125801
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL PROLINE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125801
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125801
SCANS=6190
55.097698	39781.839844
59.013599	92959.476562
63.805698	42709.820312
64.1446	44964.96875
86.861099	41536.429688
113.722198	71129.773438
114.055801	41013832.0
114.391602	97128.40625
173.501694	102165.203125
201.069595	60712.871094
201.291901	160133.09375
202.870499	155700.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125802
PEPMASS=156.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL PROLINE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125802
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125802
SCANS=6191
51.656502	33474.519531
59.013599	37398.300781
65.264397	31811.089844
112.814796	34160.050781
113.7192	51701.101562
114.055801	27040370.0
114.393402	49578.429688
120.418701	41932.660156
139.988693	42524.308594
148.444397	33014.421875
195.431107	35012.609375
201.069901	87410.117188
201.287003	82314.226562
202.876495	99627.953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125803
PEPMASS=156.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ACETYL PROLINE - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N1CCC[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
INCHIAUX=GNMSLDIYJOSUSW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125803
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125803
SCANS=6192
53.685699	21373.640625
54.942799	23941.240234
59.013699	139349.703125
99.3825	25411.029297
114.055901	18463150.0
173.4841	51360.460938
179.594299	32932.851562
192.704193	25338.080078
201.071304	51790.890625
201.289398	71400.132812
202.873398	66303.828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125804
PEPMASS=161.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acesulfame - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=CC(=O)NS(=O)(=O)O1
INCHI=InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)
INCHIAUX=YGCFIWIQZPHFLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125804
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125804
SCANS=6193
51.145699	176906.59375
54.450699	154708.703125
57.134399	187507.0
63.962502	334413.09375
64.018997	692695.0
65.998497	307939.59375
67.006401	408102.6875
70.029602	1085777.0
74.897903	185528.40625
75.492996	175194.90625
77.965302	27969570.0
77.971001	3985910.0
77.973701	1194524.0
79.957703	371994.8125
82.023499	2531807.0
82.029602	81645344.0
82.035698	11080090.0
82.038696	2996262.0
98.024498	674165.8125
98.030998	304619.1875
101.965599	317692.5
118.981499	213916.59375
125.019402	167957.703125
148.079407	202072.703125
161.986603	26517440.0
162.003296	1426342.0
162.010406	1020256.0
202.100906	267.049988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125805
PEPMASS=161.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acesulfame - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=CC(=O)NS(=O)(=O)O1
INCHI=InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)
INCHIAUX=YGCFIWIQZPHFLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125805
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125805
SCANS=6194
63.9622	547521.625
64.018898	661015.625
64.022598	330935.09375
65.998398	244202.203125
66.156303	184314.203125
67.0065	415315.8125
70.029602	922890.375
76.204498	197358.90625
77.7687	217972.90625
77.959702	1120664.0
77.965302	31975740.0
77.971001	4518020.0
77.973602	1227467.0
79.957703	457204.09375
82.023598	3189758.0
82.029602	89279264.0
82.035698	11903260.0
82.038597	3057916.0
98.024498	873727.8125
101.965698	402014.09375
114.2239	221527.59375
120.533897	250115.296875
126.269501	183174.703125
133.947495	221617.5
161.986603	27902010.0
162.003296	1397223.0
162.0103	1003904.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125806
PEPMASS=161.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acesulfame - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=CC(=O)NS(=O)(=O)O1
INCHI=InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)
INCHIAUX=YGCFIWIQZPHFLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125806
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125806
SCANS=6195
63.962399	524603.625
64.018997	652714.3125
67.006203	550044.125
70.029602	998904.625
77.965302	29971140.0
77.971001	4398251.0
77.973701	1102428.0
79.957497	439120.0
82.023499	2802803.0
82.029602	82593760.0
82.035698	11573170.0
82.038696	2932077.0
98.024597	672030.625
101.965401	371598.3125
119.9767	258957.59375
137.192993	220511.796875
161.986603	28201390.0
162.003296	1582147.0
162.010406	974497.125
173.519302	383085.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125807
PEPMASS=161.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acesulfame - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=CC(=O)NS(=O)(=O)O1
INCHI=InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)
INCHIAUX=YGCFIWIQZPHFLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125807
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125807
SCANS=6196
56.260601	141545.296875
58.7057	152428.796875
63.9622	573958.8125
64.018997	667045.375
65.188103	178857.5
65.998497	213504.703125
67.006401	375900.1875
67.010101	187293.09375
67.605202	136439.09375
67.795403	178571.40625
70.029602	1082393.0
74.113098	158112.296875
77.965202	28565480.0
77.971001	4291685.0
77.973701	1090283.0
79.957001	542504.1875
82.023499	2634228.0
82.029602	80833032.0
82.035698	11303800.0
82.038597	2937443.0
82.757599	177926.0
98.024696	650792.6875
101.965897	353940.8125
161.986603	27455890.0
162.003296	1625894.0
162.010406	844613.375
174.802704	177075.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125808
PEPMASS=161.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acesulfame - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=CC(=O)NS(=O)(=O)O1
INCHI=InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)
INCHIAUX=YGCFIWIQZPHFLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125808
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125808
SCANS=6197
55.019001	305048.5
61.4716	197007.703125
62.318401	206973.40625
63.962399	534676.875
63.965698	199811.09375
64.019096	996394.6875
65.943604	185089.296875
65.998497	356951.6875
67.006599	353918.09375
70.029602	1116269.0
77.965302	32725700.0
77.971001	4468519.0
77.973701	1254148.0
79.957397	518912.6875
82.023499	2742978.0
82.029602	88635800.0
82.035698	11419290.0
82.038597	3279555.0
85.792	227740.09375
98.024399	748472.125
101.965599	382176.0
111.3508	188383.90625
161.986603	28385230.0
162.003296	1441017.0
162.010406	1112818.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125809
PEPMASS=161.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acesulfame - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=CC(=O)NS(=O)(=O)O1
INCHI=InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)
INCHIAUX=YGCFIWIQZPHFLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125809
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125809
SCANS=6198
71.861702	176939.796875
77.965302	187049.296875
82.023499	2189611.0
82.029602	63934460.0
82.035698	7729937.0
82.038498	2226719.0
98.024498	1743010.0
101.965302	1884218.0
105.688202	219300.59375
119.975998	539780.3125
130.007599	195294.90625
148.783905	167690.5
202.101593	228.630005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125810
PEPMASS=161.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acesulfame - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=CC(=O)NS(=O)(=O)O1
INCHI=InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)
INCHIAUX=YGCFIWIQZPHFLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125810
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125810
SCANS=6199
75.315903	190464.90625
77.6035	192871.296875
82.023499	2017337.0
82.029602	64308740.0
82.035797	7541281.0
82.038498	2410707.0
98.024597	1647868.0
101.965302	1425919.0
119.9758	605684.5
140.624802	209593.90625
144.509094	194844.59375
161.987396	276635.1875
164.277802	184599.0
177.763107	225221.203125
185.414795	190722.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125811
PEPMASS=161.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acesulfame - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=CC(=O)NS(=O)(=O)O1
INCHI=InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)
INCHIAUX=YGCFIWIQZPHFLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125811
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125811
SCANS=6200
51.4529	171586.90625
60.137402	177751.0
62.388302	225722.40625
67.233704	179121.59375
68.834801	191267.5
70.0299	503577.5
82.023499	2233834.0
82.029602	62514392.0
82.035698	7823749.0
82.038597	2306359.0
89.980202	184921.40625
96.7967	220859.703125
98.024498	1333753.0
101.965202	1658264.0
103.708603	222397.703125
104.467796	188963.0
119.976303	504302.8125
161.986801	271411.5
202.101395	239.380005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125812
PEPMASS=161.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acesulfame - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=CC(=O)NS(=O)(=O)O1
INCHI=InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)
INCHIAUX=YGCFIWIQZPHFLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125812
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125812
SCANS=6201
70.0298	219612.90625
82.023499	1915112.0
82.029602	60100768.0
82.035698	7481125.0
82.038597	2210093.0
98.024597	1549485.0
98.032402	378238.1875
101.094803	198553.796875
101.965302	1851160.0
119.975899	703054.375
149.521103	209681.0
181.601807	169595.296875
202.101501	260.040009
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125813
PEPMASS=161.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acesulfame - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=CC(=O)NS(=O)(=O)O1
INCHI=InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)
INCHIAUX=YGCFIWIQZPHFLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125813
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125813
SCANS=6202
53.0168	215375.203125
65.396698	171004.796875
67.246101	197331.5
82.023499	1751030.0
82.029602	56750640.0
82.035797	7608701.0
82.038597	2237420.0
98.0243	1234467.0
101.965302	1392289.0
107.407997	180230.90625
119.975998	664728.375
156.0952	214320.703125
202.101501	301.880005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125814
PEPMASS=171.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=p-Toluenesulfonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)O
INCHI=InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
INCHIAUX=JOXIMZWYDAKGHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125814
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125814
SCANS=6203
79.951302	9410247.0
79.9571	264559504.0
79.962997	35799840.0
79.965797	9288788.0
80.964996	2414651.0
95.050499	1723455.0
106.042397	3790121.0
107.050003	95135584.0
107.059097	8763086.0
107.063103	3107400.0
113.419998	689074.125
117.4786	758332.3125
123.044998	3723182.0
158.567993	881630.875
171.011993	406516800.0
171.030197	19524840.0
171.037399	13291120.0
173.519394	1347438.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125815
PEPMASS=171.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=p-Toluenesulfonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)O
INCHI=InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
INCHIAUX=JOXIMZWYDAKGHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125815
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125815
SCANS=6204
50.050499	767900.625
56.915699	614806.625
74.590698	670236.625
79.951302	8995532.0
79.9571	261667600.0
79.962997	34947780.0
79.965797	10124740.0
80.964996	3227117.0
80.970703	1084130.0
84.415802	631830.875
95.050201	1313006.0
106.042198	3075754.0
106.049896	1241399.0
107.050102	98517320.0
107.059196	8941464.0
107.063103	3406876.0
110.742699	677823.125
116.913902	690210.5
123.045097	3988463.0
137.468796	653799.875
148.441498	623634.8125
149.422897	641903.0
171.0121	419555584.0
171.030304	19548360.0
171.037506	14259530.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125816
PEPMASS=171.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=p-Toluenesulfonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)O
INCHI=InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
INCHIAUX=JOXIMZWYDAKGHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125816
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125816
SCANS=6205
54.787102	757110.8125
60.296001	669108.8125
62.253502	697841.1875
79.951401	8610317.0
79.9571	240189504.0
79.962997	38398240.0
79.966003	8943293.0
80.965103	2021303.0
95.050102	1227427.0
106.042297	3462598.0
107.050003	85057664.0
107.059097	9444055.0
107.063202	2652740.0
123.045097	3613077.0
150.499802	663980.0
152.992294	796469.8125
171.011993	369413088.0
171.030197	21291710.0
171.037704	12537240.0
202.101303	284.98999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125817
PEPMASS=171.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=p-Toluenesulfonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)O
INCHI=InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
INCHIAUX=JOXIMZWYDAKGHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125817
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125817
SCANS=6206
50.1063	599899.375
51.370701	808947.375
79.951302	6647561.0
79.9571	199522800.0
79.962997	27085690.0
79.965797	7217370.0
80.965202	1916260.0
80.970001	742247.6875
103.133301	698614.375
106.041901	2072807.0
107.050003	71778120.0
107.059196	6395254.0
107.062698	2117422.0
108.484299	758652.5
120.214401	771284.3125
123.044998	2482843.0
131.970795	758379.125
171.011993	336442912.0
171.030197	16452330.0
171.037506	11709950.0
183.903503	669469.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125818
PEPMASS=171.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=p-Toluenesulfonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)O
INCHI=InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
INCHIAUX=JOXIMZWYDAKGHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125818
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125818
SCANS=6207
79.951302	6285311.0
79.9571	177406704.0
79.962997	26433330.0
79.965897	6190027.0
80.964897	2277002.0
95.050499	1607886.0
106.042099	2304066.0
107.050003	60128992.0
107.059196	6068304.0
112.238403	861312.875
123.045097	2808418.0
159.664505	669768.3125
160.710999	681029.3125
171.011993	297838496.0
171.030197	15883110.0
171.037598	10180030.0
202.101395	283.839996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125819
PEPMASS=171.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=p-Toluenesulfonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)O
INCHI=InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
INCHIAUX=JOXIMZWYDAKGHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125819
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125819
SCANS=6208
57.5881	20094.740234
75.041603	21242.650391
79.957298	366439.40625
86.013496	19086.699219
107.050102	3158887.0
107.059196	271980.90625
107.063004	97006.507812
166.356796	22016.449219
171.011993	14805150.0
171.030304	661558.625
171.037506	475797.09375
202.101593	327.279999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125820
PEPMASS=171.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=p-Toluenesulfonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)O
INCHI=InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
INCHIAUX=JOXIMZWYDAKGHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125820
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125820
SCANS=6209
75.599602	480587.0
79.957199	1735092.0
101.060204	478718.90625
107.050003	16633720.0
107.059097	1584174.0
115.014801	462583.40625
145.7966	537453.8125
171.011993	41968560.0
171.030396	1754965.0
171.036896	1432426.0
202.101593	239.699997
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125821
PEPMASS=171.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=p-Toluenesulfonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1ccc(cc1)S(=O)(=O)O
INCHI=InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
INCHIAUX=JOXIMZWYDAKGHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125821
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125821
SCANS=6210
58.882	955444.3125
73.1688	687306.8125
77.749802	676424.3125
79.957497	985536.375
107.050102	13747310.0
107.058899	1118365.0
107.125504	767037.625
135.140106	745823.8125
171.0121	34904940.0
171.030594	2085687.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125822
PEPMASS=176.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fMet - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125822
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125822
SCANS=6211
52.0191	42415.171875
52.022099	15179.150391
54.034698	69052.023438
54.037998	17600.730469
55.688099	7930.910156
57.034302	237957.703125
57.037899	46975.859375
58.029499	31367.019531
58.9958	51989.769531
66.034897	18981.509766
68.014297	9076.219727
70.029602	801947.8125
70.0345	124914.898438
70.036797	34302.859375
72.009201	10830.69043
74.477402	8357.139648
82.029602	61513.5
84.038902	59009.730469
84.045197	1737376.0
84.051598	221159.296875
84.054497	59920.191406
98.016502	167217.90625
98.024498	5288709.0
98.032501	541666.125
98.036003	202428.296875
111.176399	9161.55957
128.035095	3626486.0
128.046906	254702.703125
128.052094	122251.296875
132.048706	226152.703125
146.025803	8896.450195
148.043594	26703.0
176.038696	2810087.0
176.057495	133627.296875
176.065201	87652.328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125823
PEPMASS=176.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fMet - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125823
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125823
SCANS=6212
52.0191	51586.898438
54.034698	66394.546875
54.037998	19543.689453
57.034401	239265.09375
57.037998	48359.488281
58.029598	33991.628906
58.995899	52363.929688
62.750999	9297.379883
66.035103	18811.0
70.029602	864282.125
70.0345	136793.90625
71.432404	10049.450195
72.009399	12524.929688
74.179497	8201.950195
82.029602	71759.726562
83.422203	8538.450195
84.039001	71366.507812
84.045303	1985211.0
84.051697	261194.5
84.054604	69379.851562
84.547699	10206.379883
98.016602	187418.703125
98.024597	5996192.0
98.0326	625719.875
98.036102	226801.90625
119.427803	8679.980469
128.035202	4208113.0
128.046997	304320.90625
128.0522	143107.40625
132.048798	259095.796875
146.025604	9850.55957
148.0439	22471.160156
173.517899	15523.450195
174.024002	13759.959961
176.038803	3331186.0
176.057693	162563.59375
176.065399	108976.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125824
PEPMASS=176.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fMet - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125824
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125824
SCANS=6213
52.019001	62742.648438
52.022099	22326.910156
54.034698	86474.710938
57.034302	255410.203125
57.037899	62189.730469
58.029499	36141.128906
58.032902	21971.949219
58.995899	53320.21875
66.034798	21154.529297
70.029602	875221.6875
70.0345	144236.0
72.008797	16013.740234
82.029503	60855.460938
84.045197	1974712.0
84.051598	259143.796875
84.054497	73552.789062
89.175499	11104.290039
98.016602	202843.0
98.024498	6271272.0
98.032402	673948.375
98.036102	233549.59375
128.035095	4577156.0
128.046906	337815.3125
128.052094	157890.796875
131.380798	10849.780273
132.048706	293067.90625
132.060898	19591.449219
139.979294	14356.860352
146.025497	15340.639648
148.043793	34667.519531
176.038696	3647994.0
176.057495	178616.90625
176.065308	120612.398438
203.991806	11279.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125825
PEPMASS=176.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fMet - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125825
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125825
SCANS=6214
55.044498	207652.09375
57.0345	395877.40625
70.029602	1845269.0
84.045197	3726881.0
84.051498	485606.40625
98.024399	12375000.0
98.032402	1345383.0
108.832603	222859.40625
114.747704	190974.5
128.035095	9663492.0
128.046906	812945.625
132.048492	607451.5
173.517807	360003.6875
176.038696	7466759.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125826
PEPMASS=176.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fMet - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125826
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125826
SCANS=6215
52.754501	162130.703125
57.0345	360434.1875
70.029602	923581.625
73.8703	169443.703125
84.045197	2204506.0
84.051498	327105.59375
98.024498	7911574.0
98.032303	887855.125
128.035095	5956756.0
132.049606	364623.5
158.037003	188061.09375
176.038605	5018264.0
195.135406	183469.703125
197.692902	196562.90625
202.101593	231.419998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125827
PEPMASS=176.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fMet - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125827
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125827
SCANS=6216
54.034698	834560.625
57.034401	1990590.0
57.987301	328195.8125
58.029701	917165.3125
58.995998	384804.8125
60.512199	330165.90625
70.029602	7241613.0
82.0298	600134.625
84.045197	16325310.0
95.220497	348694.8125
98.024399	47540952.0
100.414497	306108.8125
128.035294	30703490.0
132.048904	1705647.0
134.419205	403881.59375
169.898804	405017.5
176.038605	18242100.0
201.071198	702301.625
201.288101	769566.375
202.874298	665350.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125828
PEPMASS=176.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fMet - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125828
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125828
SCANS=6217
52.019199	359044.40625
52.396599	332290.90625
54.034599	1066086.0
57.034401	2407578.0
58.029598	805037.875
70.029602	7566516.0
73.102997	362068.8125
82.029404	897968.875
84.045197	16257730.0
98.024399	50011660.0
102.136398	370156.59375
128.035294	29333140.0
132.048798	1943280.0
141.581406	428129.59375
175.636093	399822.1875
176.038605	19970920.0
178.218597	428198.59375
188.337708	452425.40625
201.068695	585802.875
201.2892	579702.8125
202.873093	598119.375
205.879303	360142.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125829
PEPMASS=176.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fMet - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125829
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125829
SCANS=6218
52.019001	497540.1875
54.034698	1594509.0
57.034401	2418714.0
58.029598	1017429.0
64.464798	357030.8125
66.920502	352181.59375
70.029602	8145684.0
82.029602	1140906.0
84.045197	17580510.0
98.024399	55610120.0
100.039803	379388.8125
125.497704	377234.5
128.035202	33797800.0
132.048904	2124191.0
158.783707	378288.1875
159.674301	370128.09375
176.038605	20680900.0
201.071198	831243.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125830
PEPMASS=176.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fMet - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125830
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125830
SCANS=6219
52.5714	351480.3125
52.877399	390370.8125
54.034801	826087.3125
55.945999	308589.90625
57.034401	2177897.0
58.029701	708123.0
70.029602	7115270.0
81.845497	351374.3125
82.029602	1041109.0
84.045197	14038040.0
98.024399	46639180.0
128.035294	28191580.0
132.048798	2034795.0
176.038605	17760050.0
201.071793	538154.125
201.287796	1165914.0
202.873505	1309481.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125831
PEPMASS=176.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fMet - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125831
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125831
SCANS=6220
54.034599	882628.125
54.9352	293500.59375
57.034401	1783504.0
58.0298	670437.375
70.029602	5631570.0
70.0364	379433.3125
71.822998	304254.3125
80.766998	355444.5
82.029701	601552.875
84.045197	10305430.0
98.024399	34498300.0
128.035294	21554100.0
132.048996	1174321.0
176.038498	13381710.0
176.056198	671759.6875
201.071701	587618.1875
201.289795	801415.3125
202.872192	751590.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125832
PEPMASS=176.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fMet - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125832
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125832
SCANS=6221
56.5317	245053.40625
57.034401	417322.0
70.0298	349925.0
71.380501	249648.796875
74.022202	303635.6875
84.039703	541999.1875
84.045097	14932480.0
98.0243	47345180.0
127.638603	275779.5
128.035095	253116192.0
132.048599	3175593.0
201.071304	799008.125
201.291107	857717.5
202.870804	834193.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125833
PEPMASS=176.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fMet - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125833
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125833
SCANS=6222
54.966702	294029.5
56.452301	309064.59375
57.476002	322896.0
60.8521	282263.5
64.993599	348910.3125
70.0298	471015.6875
83.884201	296181.1875
84.039703	541181.125
84.045097	17130000.0
98.0243	50293608.0
100.535301	297608.3125
125.492599	317926.59375
127.638397	463996.3125
128.035095	272349600.0
128.434998	315812.3125
132.038895	387272.09375
132.048706	3306644.0
148.043793	587722.375
188.815598	329424.59375
201.070801	486907.0
201.291595	971975.3125
202.869598	1071575.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125834
PEPMASS=176.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fMet - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125834
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125834
SCANS=6223
70.029701	504912.5
82.145599	355275.1875
84.039803	576658.1875
84.045097	16816080.0
98.0243	47589360.0
98.927597	373498.59375
112.277802	352289.0
128.035095	268049504.0
132.048706	2644888.0
201.071503	1081026.0
201.291901	1042786.0
202.869598	961695.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125835
PEPMASS=176.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=fMet - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)NC=O
INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
INCHIAUX=PYUSHNKNPOHWEZ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125835
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125835
SCANS=6224
50.080101	213155.59375
84.040604	285299.40625
84.045097	4136391.0
98.0243	11695900.0
128.035095	71187296.0
132.048798	1094309.0
141.748398	264347.8125
173.501907	540185.1875
193.896606	278240.5
201.071198	290620.09375
201.290604	1239293.0
202.871399	1244617.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125836
PEPMASS=180.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YP2278000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125836
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125836
SCANS=6225
58.0298	14170.009766
65.039497	24973.099609
67.019302	13229.990234
72.008797	378090.40625
72.014	59643.988281
79.055603	12891.44043
83.745399	8325.200195
84.707298	7538.919922
86.444397	9199.730469
91.055099	89814.46875
91.061996	13219.730469
93.034302	83881.15625
94.065903	44518.5
100.076401	35207.929688
102.055702	43599.238281
106.042198	14380.709961
107.050102	137427.0
107.0588	13554.669922
117.035202	16549.919922
119.050003	2124799.0
119.060699	166581.90625
119.065201	68749.273438
126.056702	8615.610352
127.825302	8897.169922
134.061096	83122.976562
136.076599	100680.703125
144.066406	170340.203125
146.238297	14296.990234
162.056305	9184.780273
163.039902	1073102.0
163.056595	55109.089844
163.063705	38663.039062
180.066498	767774.125
180.086197	31439.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125837
PEPMASS=180.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YP2278000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125837
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125837
SCANS=6226
58.0298	17919.779297
58.032799	7987.169922
65.039597	21361.160156
67.018997	18722.830078
68.0504	13539.570312
72.008904	372899.8125
72.013901	58075.539062
72.016602	15850.320312
91.055199	106057.203125
93.034401	90878.632812
93.041496	17359.740234
94.066002	33532.800781
100.0765	31707.710938
102.055801	64000.300781
106.042702	13293.759766
107.050102	152857.0
107.0588	13718.019531
115.937599	7530.939941
117.034599	17315.029297
119.050102	2054939.0
119.060799	173435.796875
119.0653	63921.480469
134.061096	75556.101562
136.076599	90642.34375
144.066498	202951.09375
146.238495	11020.339844
150.912796	7698.939941
163.039993	993122.125
163.056793	60857.5
163.064194	25020.849609
169.650406	8490.139648
179.727097	8364.589844
180.066498	773450.3125
180.086395	37673.429688
202.101105	255.139999
205.888107	8317.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125838
PEPMASS=180.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YP2278000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125838
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125838
SCANS=6227
54.034801	10886.94043
58.0299	17204.259766
59.005299	6887.22998
65.039497	20971.980469
65.0429	8566.009766
67.018997	15624.030273
72.008904	336144.8125
72.013901	55059.519531
91.055099	74684.78125
93.034401	72041.640625
94.066101	43548.699219
100.0765	37042.621094
102.055801	64179.820312
107.050102	128702.0
107.058998	13281.019531
117.035202	10965.209961
119.050102	1831339.0
119.060799	149681.703125
119.0653	57609.699219
134.060898	73649.929688
136.076599	94618.320312
144.066498	231654.5
162.055695	9449.679688
163.039993	962979.5
163.056793	56312.921875
163.064102	25194.390625
173.498703	10943.360352
180.066498	755507.375
180.086395	36831.269531
191.194504	8476.589844
200.577896	8716.089844
202.101501	263.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125839
PEPMASS=180.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YP2278000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125839
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125839
SCANS=6228
58.029598	25040.519531
65.039803	18336.519531
67.019203	11554.25
72.008904	286322.0
72.014	44172.148438
72.016403	11869.240234
72.673599	7803.839844
73.209099	8231.459961
82.495796	7601.939941
91.055099	85060.6875
93.034401	68089.101562
94.066002	33183.871094
97.596497	7990.129883
100.076401	32826.660156
102.055801	46241.191406
106.042702	12814.80957
107.050102	124128.398438
119.050102	1636185.0
119.060799	130865.203125
119.0653	49585.578125
126.056396	16693.650391
134.060898	59364.921875
136.076797	65499.800781
144.066498	212735.5
163.039993	776132.6875
163.056702	41597.109375
163.064194	25915.310547
180.066605	586327.8125
180.086395	26086.539062
202.101501	217.839996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125840
PEPMASS=180.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YP2278000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125840
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125840
SCANS=6229
58.0298	18847.439453
65.039902	12327.75
72.008797	186194.796875
72.013901	31430.070312
91.055099	34693.921875
93.034302	44394.460938
94.065804	22042.560547
97.835098	10000.549805
100.076698	27555.550781
102.055801	58258.890625
106.043602	7406.72998
107.050102	75044.398438
119.050003	999062.6875
119.060699	79756.90625
119.065201	36567.089844
131.970703	7971.990234
134.061096	42190.089844
136.076706	39911.839844
144.066498	212175.0
159.692795	7814.870117
163.039902	543880.625
163.056702	27068.839844
168.073395	9310.919922
180.066498	412063.90625
202.1017	235.850006
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125841
PEPMASS=180.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YP2278000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125841
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125841
SCANS=6230
69.140503	4302.77002
72.009201	5073.180176
78.508102	3966.530029
79.566299	4342.339844
80.504402	4204.580078
83.8004	4429.560059
93.034599	8932.709961
136.076599	27051.75
144.066498	38132.820312
151.597595	4757.109863
163.039902	110658.898438
173.497894	9278.860352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125842
PEPMASS=180.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YP2278000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125842
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125842
SCANS=6231
51.749901	7972.180176
55.480801	7343.0
59.013699	8006.629883
65.039597	71777.023438
67.018898	40960.089844
68.050598	19530.080078
72.009003	976216.0
72.371902	9181.80957
79.055199	17787.730469
91.055298	262536.6875
92.026604	15207.469727
93.0345	193270.40625
94.0662	117412.898438
104.027199	12498.110352
106.042603	32605.279297
107.050301	362756.8125
109.065804	15536.280273
117.034698	22663.390625
119.050201	4961615.0
134.061203	125577.898438
136.076797	268708.6875
144.066696	19357.960938
145.052795	9483.30957
162.056702	17865.150391
163.040207	2260499.0
180.066498	1345109.0
197.781296	11020.209961
198.077301	11274.610352
201.071198	11584.049805
201.287903	15535.070312
202.873703	13744.879883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125843
PEPMASS=180.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YP2278000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125843
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125843
SCANS=6232
57.034401	12987.769531
59.013599	8459.80957
65.039597	86252.960938
66.034897	12461.589844
67.018898	41864.75
68.050598	24412.279297
70.004501	8189.359863
72.009003	1102838.0
79.055199	17844.400391
83.8881	9387.919922
91.055298	264196.09375
92.026497	14126.450195
93.0345	218187.703125
94.066101	138913.703125
104.026901	14071.419922
106.042397	40479.28125
107.050301	429647.40625
109.0662	21274.179688
116.239403	9161.040039
117.034599	33463.519531
119.050201	5232160.0
120.054298	9263.009766
134.061203	138528.203125
136.076797	298610.09375
144.065704	10706.530273
162.056305	26289.310547
163.040207	2432776.0
180.066498	1453756.0
201.070297	13041.759766
201.291199	14092.099609
202.869904	17030.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125844
PEPMASS=180.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YP2278000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125844
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125844
SCANS=6233
50.331799	15746.19043
51.1362	19195.050781
65.039597	113086.398438
66.635399	18642.009766
67.019096	42986.761719
68.050598	18491.859375
70.0756	16948.650391
72.009003	1188524.0
91.055199	247278.703125
93.0345	218390.296875
93.959099	18558.050781
94.066101	118905.296875
104.026703	25487.449219
107.050301	422105.8125
117.035202	28086.689453
119.050201	5603753.0
120.622597	17176.150391
134.061096	128166.703125
136.076797	275867.8125
163.040207	2491622.0
180.066498	1507261.0
201.287292	52165.050781
202.874298	46847.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125845
PEPMASS=180.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YP2278000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125845
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125845
SCANS=6234
50.114601	8036.220215
57.034801	7916.27002
59.1474	10436.540039
65.039597	56495.621094
67.018898	27913.679688
68.050499	17902.880859
72.009003	767100.625
74.366402	9377.860352
79.055496	11748.269531
83.549301	8130.060059
91.055199	188076.0
92.159103	8019.819824
93.0345	143476.5
94.066101	88404.523438
104.026604	14422.139648
106.042198	22349.050781
107.050301	292466.40625
109.066101	11337.69043
117.0345	29319.720703
118.693398	11668.459961
119.050201	3811086.0
120.054901	8935.980469
132.082703	8329.089844
134.061295	97738.8125
136.076797	193904.59375
160.432907	8961.209961
162.056503	12393.740234
163.040207	1620495.0
180.066498	992240.1875
201.071304	14894.740234
201.291397	31790.259766
202.870895	34436.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125846
PEPMASS=180.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YP2278000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125846
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125846
SCANS=6235
53.201801	7934.620117
58.348499	8401.669922
65.039597	58474.589844
67.018997	20806.349609
68.0504	12189.330078
72.009102	710798.625
79.055702	8843.240234
79.871201	9130.5
91.048897	8989.540039
91.055298	185725.09375
92.026901	13818.929688
93.0345	128210.0
94.066101	88111.210938
104.026398	11109.070312
106.042702	23967.830078
107.0504	274656.5
117.0345	24533.470703
119.050201	3423324.0
134.061401	86022.25
136.076797	190931.0
162.056	15581.30957
163.040207	1501431.0
173.486603	17467.279297
180.066498	883358.8125
201.070801	19575.050781
201.289398	36180.78125
202.872604	33615.621094
202.968307	9687.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125847
PEPMASS=180.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YP2278000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125847
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125847
SCANS=6236
54.3283	8272.139648
67.018898	25125.400391
72.009003	325699.0
85.408302	7477.319824
93.0345	449046.8125
94.066101	171912.59375
107.0504	18513.689453
109.066101	12050.040039
119.0504	134609.59375
134.061203	104090.296875
136.076797	1400785.0
162.056503	36632.609375
163.0401	5622898.0
163.614502	8574.540039
164.043396	14400.929688
180.065598	15791.330078
201.070908	15320.889648
201.290298	20140.720703
202.873596	16044.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125848
PEPMASS=180.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YP2278000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125848
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125848
SCANS=6237
55.470001	7226.569824
65.079903	8636.969727
65.755798	11729.070312
67.018799	9161.860352
71.419502	7624.799805
72.009003	187412.40625
72.245201	8494.410156
83.246803	7805.419922
85.621803	8321.900391
93.0345	295877.90625
93.732399	9307.700195
94.0662	127193.5
103.289597	7809.089844
119.050201	78172.453125
134.061096	84797.953125
136.076797	924532.3125
154.165298	9848.780273
163.040207	3592241.0
164.044205	11020.349609
185.509094	7968.790039
190.173599	8736.780273
201.070908	13752.509766
201.290802	25081.589844
202.870697	27301.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125849
PEPMASS=180.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YP2278000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CC(C(=O)O)N
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)
INCHIAUX=JZKXXXDKRQWDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125849
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125849
SCANS=6238
54.680099	8578.610352
72.009003	111416.0
78.932503	8279.330078
93.0345	147184.703125
94.066101	63839.730469
95.4048	7988.040039
119.0504	41331.058594
121.887299	8585.150391
132.869995	8575.169922
134.061401	38602.730469
136.076797	504833.40625
162.057205	11574.0
163.040207	1837948.0
201.288895	29876.080078
202.873093	30518.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125850
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Leu - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125850
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125850
SCANS=6239
58.0299	9076.320312
65.428101	7200.97998
66.034798	22069.539062
66.038399	9586.360352
73.0355	63257.730469
73.040497	1752427.0
73.0457	274125.8125
73.048203	65105.300781
75.005898	8746.139648
82.066002	70209.9375
83.024902	24306.810547
84.081596	24017.609375
114.0923	92622.1875
117.9039	8726.580078
126.093399	12838.019531
130.087204	5493597.0
130.099503	375924.3125
130.104507	183173.5
141.103302	92108.09375
143.118896	3066059.0
143.132706	190419.09375
143.138702	101860.703125
154.962601	8527.139648
169.098297	39004.429688
173.495102	14214.330078
187.108795	5389281.0
187.129593	239286.5
187.137802	172808.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125851
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Leu - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125851
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125851
SCANS=6240
73.040398	3123514.0
73.045601	474506.09375
82.065697	79157.226562
84.0821	76348.179688
98.365997	77355.960938
110.8843	79384.34375
114.0933	146316.59375
130.087097	9614710.0
130.099396	640824.5
130.104202	302153.40625
139.547302	83030.476562
141.103394	226293.0
143.118805	5338138.0
143.132599	350532.09375
187.108704	9585108.0
187.129395	395386.8125
187.138	335699.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125852
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Leu - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125852
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125852
SCANS=6241
73.040497	2793053.0
73.0457	476899.40625
82.066399	137924.796875
114.092796	175884.296875
122.588402	87572.15625
129.044403	83032.859375
130.087097	9336732.0
130.099396	656118.875
130.104294	319290.6875
132.726501	80586.4375
133.360397	72211.382812
135.714005	73003.078125
141.033401	78345.53125
141.103607	142910.0
143.118805	4874090.0
143.132599	309716.8125
150.830795	83140.609375
162.990707	81816.523438
187.108795	9381808.0
187.129395	402424.59375
187.138199	314356.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125853
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Leu - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125853
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125853
SCANS=6242
58.188202	75166.179688
59.090599	64014.730469
68.481201	92651.523438
73.040497	2291911.0
73.0457	379143.59375
73.047897	94691.609375
74.032303	81261.023438
80.658798	74567.71875
82.066101	93710.65625
113.643501	83865.109375
114.092796	122431.296875
130.087097	7778791.0
130.099396	594608.375
135.3228	71932.351562
141.103897	173230.40625
143.118805	4210471.0
143.132797	273868.09375
173.495895	183342.59375
187.108795	8248239.0
187.129303	374258.3125
187.137497	279236.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125854
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Leu - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125854
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125854
SCANS=6243
54.400002	58530.828125
73.040497	1611169.0
73.0457	231768.59375
99.514	74461.296875
102.487503	64154.0
114.093399	91851.398438
120.640602	62691.058594
121.3722	67351.6875
130.087097	5523911.0
130.099304	414799.0
130.104904	188936.90625
141.104095	112809.601562
143.118805	2886172.0
143.132599	205709.796875
173.518997	214410.40625
187.108704	6014243.0
187.129105	261823.90625
187.137497	179858.796875
202.1017	244.860001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125855
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Leu - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125855
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125855
SCANS=6244
51.314098	68916.023438
53.6059	68920.757812
73.040497	1590954.0
73.045601	208007.0
114.093002	156327.90625
130.087204	25301960.0
130.099396	1633239.0
130.104401	833369.3125
143.118896	9651136.0
143.132797	588026.625
143.138702	270769.1875
169.098602	159697.40625
187.1091	245518.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125856
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Leu - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125856
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125856
SCANS=6245
51.944801	95493.617188
63.078701	89000.382812
63.2565	83183.140625
63.809502	86196.757812
69.118896	87485.34375
69.356598	88779.476562
73.040497	732878.375
75.145599	84892.773438
119.792	96385.882812
130.087204	13068330.0
130.099396	828060.0
130.104294	440171.40625
143.118805	5475255.0
143.132507	345297.8125
158.634506	93889.101562
173.497803	256952.5
186.204102	117391.796875
187.105606	99550.046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125857
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Leu - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125857
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125857
SCANS=6246
66.487503	39205.300781
69.9105	41147.121094
73.040497	215373.703125
81.6315	37387.121094
83.348999	44027.640625
102.913498	42362.019531
130.087204	3504257.0
130.099396	217693.0
130.104797	122986.296875
143.118805	1298637.0
173.498596	187221.09375
174.0802	39087.601562
180.185303	42942.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125858
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Leu - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125858
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125858
SCANS=6247
61.858799	10959.049805
65.793404	10777.910156
72.884499	10061.5
73.040398	34203.03125
117.647797	11307.69043
130.087204	608936.375
143.118805	238581.90625
168.848907	10782.879883
173.519394	22683.009766
189.620499	9365.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125859
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Leu - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125859
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125859
SCANS=6248
58.029598	19655.160156
66.034698	35143.019531
73.040497	2810226.0
82.066002	95885.773438
83.024902	49596.390625
84.081703	37622.429688
113.060402	12736.610352
114.0923	179006.203125
126.0924	16936.400391
129.680099	13693.419922
130.087204	7617353.0
130.496796	16855.419922
131.0905	11761.480469
139.087799	15846.589844
141.103195	123281.5
143.118805	4444646.0
143.591095	11724.200195
169.098404	33610.980469
186.406906	13124.150391
187.108597	6368300.0
188.112305	13075.419922
201.071198	9360.299805
201.290802	24316.259766
202.871704	20317.380859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125860
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Leu - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125860
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125860
SCANS=6249
53.712898	31138.5
73.040497	3834465.0
73.864601	32968.449219
73.925797	30029.449219
82.066002	153403.59375
83.024803	59736.378906
84.081596	44106.960938
98.816597	30962.289062
114.0923	227886.703125
130.087296	10016130.0
141.103302	154596.40625
143.118805	5751385.0
144.101303	35720.078125
169.098694	45732.238281
173.502502	53056.339844
187.108704	8337932.0
201.069702	40622.839844
201.289703	106750.296875
202.871902	110896.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125861
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Leu - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125861
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125861
SCANS=6250
73.040703	3068846.0
82.066101	98069.609375
105.787102	47827.808594
109.743301	56831.191406
114.0924	164356.203125
130.087494	8285795.0
141.1035	146144.296875
143.119003	4722350.0
187.108795	7293313.0
201.071396	99898.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125862
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Leu - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125862
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125862
SCANS=6251
58.029499	23905.820312
66.034698	22618.529297
73.040497	2307359.0
73.047897	71335.796875
82.061501	8903.679688
82.066002	91893.476562
82.316299	8179.970215
83.024902	33429.480469
84.081902	23988.089844
113.060699	12872.299805
114.0923	129345.0
129.677994	11395.80957
130.087296	5922547.0
131.090103	15945.070312
139.088394	11297.570312
141.092697	12192.790039
141.103302	101176.0
143.118805	3305943.0
151.229599	10046.669922
169.098801	28911.669922
186.402893	8645.30957
187.108704	4751802.0
188.113495	13867.990234
201.070801	12908.780273
201.287704	18412.740234
202.874603	19066.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125863
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Leu - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125863
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125863
SCANS=6252
50.797001	8711.240234
55.8064	7549.180176
58.0299	12411.69043
58.736698	7524.589844
66.034798	18825.560547
71.025299	9520.769531
73.040497	1973061.0
73.047897	53859.371094
77.588303	8491.69043
82.066002	73802.382812
83.024696	31561.830078
84.081596	27370.939453
98.842499	8876.209961
103.712402	7868.330078
110.377602	9751.55957
111.958702	8379.419922
113.060699	10685.530273
114.092201	120802.796875
126.093102	12741.94043
130.087204	5012178.0
132.8405	9362.730469
139.089203	10620.740234
141.103195	88936.09375
143.118805	2785854.0
156.297607	8185.370117
169.098999	14123.139648
173.488098	12636.830078
187.108704	4034664.0
201.070297	14159.790039
201.292007	16269.799805
202.871094	10178.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125864
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Leu - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125864
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125864
SCANS=6253
57.300999	7746.25
73.040298	910836.5
114.092102	86972.289062
125.097298	15284.75
129.680099	22661.910156
130.087097	12411840.0
130.496704	25957.619141
137.978302	7984.029785
141.103806	11794.910156
142.6483	10043.290039
143.118698	4958485.0
156.871307	9050.910156
169.098099	106594.898438
173.502106	11781.980469
187.108597	503924.90625
188.112106	62571.460938
201.068695	10073.330078
201.289001	19473.310547
202.871399	22173.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125865
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Leu - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125865
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125865
SCANS=6254
60.360001	7925.75
66.037399	8179.180176
66.670502	8469.160156
73.040497	1304151.0
103.463203	9292.089844
114.0923	119178.296875
125.096901	14944.980469
129.676697	15856.05957
130.087204	17195680.0
130.498596	16007.169922
141.102997	22635.859375
142.647095	8367.629883
143.118805	7032675.0
150.037399	8270.589844
150.496002	9325.549805
155.960007	9607.889648
169.098206	132010.90625
173.483795	9874.269531
187.108597	2309476.0
188.112	89501.882812
201.285706	9682.139648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125866
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Leu - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125866
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125866
SCANS=6255
50.718899	33141.660156
66.633202	34353.160156
73.040298	1810474.0
104.204803	40693.0
113.108299	38532.25
114.0923	180112.5
130.087097	25211490.0
130.497406	42448.78125
131.090607	55710.140625
143.118698	9443776.0
169.098206	209570.203125
173.486893	40520.679688
187.108398	135478.0
201.071304	70355.898438
201.288406	110755.601562
202.872894	120759.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125867
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Leu - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125867
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125867
SCANS=6256
73.040398	939264.875
94.904297	7702.990234
104.9431	8718.950195
114.092102	96215.398438
121.028801	12210.160156
125.096603	15878.150391
130.087097	12869770.0
141.103806	12505.620117
143.118698	5038967.0
169.098007	105298.101562
187.108597	411055.09375
188.111801	60554.941406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125868
PEPMASS=187.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Leu - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C[C@@H](C(=O)O)NC(=O)CN
INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125868
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125868
SCANS=6257
51.153999	7662.299805
65.882401	8430.80957
73.040398	328578.59375
98.124199	9137.290039
114.092102	38300.890625
121.0289	15065.209961
125.097298	22378.140625
130.087097	4494195.0
131.430603	8013.850098
143.118698	1738170.0
169.098495	30991.679688
183.515594	8775.790039
187.1091	21598.480469
201.071396	13308.769531
201.288193	23923.480469
202.874207	22055.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125869
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Provitamin C - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m1/s1
INCHIAUX=VBUYCZFBVCCYFD-FLRLBIABSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125869
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125869
SCANS=6258
55.0187	295727.59375
55.0219	72234.9375
57.034302	383734.40625
57.037899	89323.59375
59.009998	206647.5
59.013599	5114520.0
59.017399	1126094.0
59.019299	220268.296875
67.018898	72454.929688
69.034798	46613.050781
71.013603	2394451.0
71.0186	416557.59375
72.987801	161151.796875
72.992897	4854359.0
72.998001	829534.3125
73.000702	185982.796875
73.029198	1276041.0
73.034401	223222.90625
74.9767	31418.949219
75.008797	85841.546875
75.012901	32506.460938
80.683601	33123.308594
83.013603	236410.5
84.021896	65381.429688
85.029198	1928776.0
85.035698	282878.0
87.009102	56115.351562
89.024101	605098.6875
95.013702	259772.296875
99.009102	84100.203125
101.024101	1377364.0
101.032501	158871.59375
101.036697	57082.570312
103.003403	416630.09375
103.011803	73604.117188
113.0242	2652334.0
113.034103	236351.703125
131.034897	566414.375
133.014496	99296.203125
157.013794	147804.40625
173.520203	121561.703125
175.024704	93019.75
193.035202	666452.875
202.101593	249.089996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125870
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Provitamin C - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m1/s1
INCHIAUX=VBUYCZFBVCCYFD-FLRLBIABSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125870
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125870
SCANS=6259
54.948399	58272.289062
55.0187	306861.8125
57.034302	353790.8125
57.0378	83631.351562
59.009998	221971.203125
59.013599	4593831.0
59.017399	949699.125
67.018997	96548.84375
69.034698	74157.023438
71.013603	2159624.0
71.018501	348185.6875
72.992897	4216309.0
72.998001	672007.5
73.029198	1241118.0
73.034401	171596.09375
75.009003	126866.296875
83.013603	180272.703125
85.029198	1632483.0
85.035698	212234.796875
89.024101	611972.125
89.030701	81266.828125
95.013397	233473.203125
99.009003	61329.191406
101.024101	1216106.0
103.003403	398664.90625
113.0243	2401139.0
113.033997	204572.296875
131.034897	516378.40625
144.274307	56627.960938
146.281296	64080.480469
157.014297	141440.703125
163.025604	91277.03125
175.025299	119622.203125
193.0354	635810.6875
202.101593	236.559998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125871
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Provitamin C - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m1/s1
INCHIAUX=VBUYCZFBVCCYFD-FLRLBIABSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125871
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125871
SCANS=6260
55.0187	231658.703125
57.034302	309629.40625
59.013599	3916207.0
59.017399	787143.8125
59.019402	159354.40625
67.018799	81289.65625
69.034698	60428.75
71.013603	1874171.0
71.0186	309928.0
72.992897	3819958.0
72.998001	601551.625
73.029198	965777.125
73.034302	135591.09375
75.008904	89853.617188
79.314796	48323.039062
83.013702	169745.40625
85.029198	1364465.0
85.035698	180294.40625
89.024101	537546.875
95.013496	203257.09375
99.008797	59788.378906
101.024101	1105471.0
103.003403	339509.0
103.011703	90442.703125
108.459	46103.5
113.0242	1987128.0
113.033997	168508.0
124.423302	49076.460938
131.034897	423381.3125
133.014099	82743.140625
135.095398	53104.808594
144.475098	52833.910156
173.496094	119709.101562
175.026306	115142.101562
182.747101	49467.25
193.035095	505836.6875
202.101593	240.940002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125872
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Provitamin C - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m1/s1
INCHIAUX=VBUYCZFBVCCYFD-FLRLBIABSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125872
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125872
SCANS=6261
55.0187	181645.59375
55.0219	65139.988281
57.034401	212141.5
59.013599	3441762.0
59.017399	707831.5
59.019402	129183.0
71.013603	1587990.0
71.0186	248034.703125
72.987801	109234.398438
72.992798	3122492.0
72.998001	521644.1875
73.029198	877012.1875
73.034401	125928.203125
75.008598	58962.851562
79.584297	36369.421875
83.013496	134977.40625
83.019096	47999.640625
85.029198	1242966.0
85.035698	165292.40625
85.470596	33852.609375
87.008698	50462.019531
89.024101	459795.09375
95.013496	176217.296875
99.008797	82074.296875
100.765602	41578.929688
101.024101	876080.875
103.003502	237752.296875
108.055901	39692.828125
113.0242	1783520.0
113.034103	172364.90625
131.034805	319730.0
133.014206	103819.296875
149.010406	39913.710938
157.014206	88589.726562
163.024902	47836.261719
173.519699	145110.90625
175.024994	90162.921875
193.035095	391040.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125873
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Provitamin C - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m1/s1
INCHIAUX=VBUYCZFBVCCYFD-FLRLBIABSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125873
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125873
SCANS=6262
55.0187	186371.796875
57.034302	241542.203125
57.0378	50009.578125
59.013599	3163231.0
59.017399	648297.125
59.019299	124662.203125
67.018997	51468.429688
69.0345	41798.199219
71.013603	1432326.0
71.0186	210523.90625
72.987801	91200.5625
72.992897	2935612.0
72.998001	478395.0
73.029198	806325.125
73.034401	130702.0
75.008797	54882.039062
83.013496	139065.5
85.029198	1158850.0
85.035698	166198.59375
89.024101	389933.5
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99.009102	65344.769531
101.024101	836272.625
101.032402	89301.132812
103.003502	259254.40625
103.011803	60526.070312
113.0243	1734954.0
113.034103	148147.40625
131.034805	325723.5
133.014404	74373.507812
157.015503	55123.179688
163.025208	39660.429688
173.498505	150832.796875
175.025208	78526.789062
193.035202	387233.1875
202.1017	294.540009
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125874
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Provitamin C - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m1/s1
INCHIAUX=VBUYCZFBVCCYFD-FLRLBIABSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125874
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125874
SCANS=6263
53.548901	47961.480469
55.666801	50788.429688
56.2243	54694.058594
59.013599	2073456.0
59.017399	391761.8125
69.0345	68525.6875
71.013603	1971317.0
71.0186	317298.1875
72.992897	783654.1875
73.029198	440481.0
81.762703	63440.628906
83.014	64503.609375
85.029198	996989.875
85.035599	124063.398438
88.993698	57604.96875
89.024101	1127911.0
89.031097	124970.398438
95.014297	105481.898438
95.239799	52591.96875
99.009102	59990.28125
101.0242	1427357.0
103.003502	224496.40625
103.040497	61430.539062
113.0243	4841280.0
113.034103	393372.5
113.038399	158847.703125
131.034805	3386515.0
131.047195	227347.203125
133.013504	209290.203125
149.045303	215789.40625
157.014603	183111.5
163.024704	358573.0
175.024796	1351212.0
175.0439	71217.632812
202.102295	492.279999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125875
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Provitamin C - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m1/s1
INCHIAUX=VBUYCZFBVCCYFD-FLRLBIABSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125875
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125875
SCANS=6264
52.671501	42876.351562
57.034401	49625.351562
57.644798	46391.058594
59.013599	1737686.0
59.017399	299611.09375
59.019299	73963.070312
61.067402	44867.210938
71.013603	1746616.0
71.0186	252125.796875
72.992897	628118.1875
72.997803	95502.40625
73.029297	343950.6875
85.029198	822177.625
85.0355	80749.9375
89.0242	958244.625
99.0737	47124.601562
101.0242	1333517.0
101.032501	130448.5
103.003403	182534.5
113.0243	4200024.0
113.034203	306604.90625
113.0383	138211.40625
119.035599	56242.640625
131.034897	2664438.0
131.047195	156631.203125
133.014206	122212.898438
149.045395	203834.09375
154.109207	42289.941406
157.014206	176741.703125
163.024796	311087.1875
163.329895	39244.070312
173.495697	118714.703125
175.024902	1133936.0
175.0439	58596.519531
202.101593	423.980011
205.622299	42792.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125876
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Provitamin C - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m1/s1
INCHIAUX=VBUYCZFBVCCYFD-FLRLBIABSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125876
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125876
SCANS=6265
57.034698	45563.339844
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71.020897	72845.078125
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119.034798	80298.476562
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144.287399	26043.689453
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157.014099	231116.40625
163.024704	376851.40625
173.498596	121448.703125
175.024704	1228468.0
175.052399	51884.160156
199.590607	26265.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125877
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Provitamin C - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m1/s1
INCHIAUX=VBUYCZFBVCCYFD-FLRLBIABSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125877
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125877
SCANS=6266
52.418301	32425.830078
56.8307	40961.871094
59.013599	280234.59375
59.017399	68949.820312
71.013603	337123.3125
71.721199	34387.171875
71.7276	35605.109375
72.992897	156193.296875
73.029503	69076.53125
85.029404	133553.0
85.035004	48176.378906
85.037003	27835.619141
89.024101	152729.0
100.448898	31838.720703
101.024101	218510.59375
103.003197	47407.089844
113.0243	779672.0
113.034103	69183.726562
120.075798	35717.621094
131.034805	466867.59375
133.014496	43359.589844
138.196701	36603.859375
163.025803	72761.84375
173.498093	76524.617188
175.024902	238764.09375
202.101303	477.399994
204.214905	35055.671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125878
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Provitamin C - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m1/s1
INCHIAUX=VBUYCZFBVCCYFD-FLRLBIABSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125878
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125878
SCANS=6267
51.0238	84241.453125
55.0187	813932.875
56.1553	62929.941406
56.998001	63605.5
57.034401	755895.875
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67.018799	192948.90625
69.0345	107331.898438
71.009201	138109.203125
71.013702	4695857.0
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73.029297	3198309.0
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83.013603	457224.5
84.0215	84265.296875
85.029297	3843786.0
89.0243	2348156.0
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101.0243	2638827.0
103.003502	1386406.0
103.040298	82314.25
113.0243	4857739.0
129.466599	67593.398438
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132.381302	71668.742188
133.014206	134179.203125
140.565399	81921.523438
148.006104	74613.382812
150.694397	67611.492188
157.013901	242854.796875
163.025406	120585.398438
173.503494	172183.296875
175.025208	101521.203125
193.0354	711270.0
200.363403	66711.132812
201.070404	110147.296875
201.289597	290765.8125
202.872696	284379.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125879
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Provitamin C - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m1/s1
INCHIAUX=VBUYCZFBVCCYFD-FLRLBIABSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125879
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125879
SCANS=6268
51.023499	92688.8125
55.0186	806144.5
57.034199	870860.625
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69.034302	157159.90625
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73.000198	280767.8125
73.029099	3126974.0
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81.360199	62766.160156
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84.021004	94224.382812
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87.008598	99603.023438
89.024002	2952867.0
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101.024101	3134279.0
102.9963	116010.601562
103.003304	1568330.0
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131.034805	1144195.0
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156.953705	90881.820312
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201.070496	110919.0
201.292007	92853.882812
202.869797	139968.59375
205.234299	76620.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125880
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Provitamin C - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m1/s1
INCHIAUX=VBUYCZFBVCCYFD-FLRLBIABSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125880
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125880
SCANS=6269
51.023899	77302.257812
55.0186	725943.625
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58.001801	67406.40625
59.0135	11287200.0
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67.0186	79313.296875
68.541496	87854.546875
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73.7724	63576.691406
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170.119797	73102.226562
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186.8396	66299.789062
193.035294	667495.625
200.582993	73849.28125
201.289307	263014.6875
202.871994	238946.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125881
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Provitamin C - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m1/s1
INCHIAUX=VBUYCZFBVCCYFD-FLRLBIABSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125881
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125881
SCANS=6270
51.826401	65734.320312
55.0186	638282.6875
57.034199	604335.375
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85.029099	3227285.0
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193.035294	721266.375
201.070999	101523.101562
201.2901	216733.796875
202.872604	222307.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125882
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Provitamin C - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m1/s1
INCHIAUX=VBUYCZFBVCCYFD-FLRLBIABSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125882
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125882
SCANS=6271
51.023701	66098.476562
55.0186	708278.625
55.529999	48295.679688
57.034199	604417.3125
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175.024796	83509.773438
193.0354	613816.125
201.071396	112309.398438
201.291702	150921.0
202.869904	153458.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125883
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Provitamin C - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m1/s1
INCHIAUX=VBUYCZFBVCCYFD-FLRLBIABSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125883
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125883
SCANS=6272
58.280998	44565.800781
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76.107201	39974.289062
85.0243	46288.320312
85.029404	717442.1875
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101.0243	2031738.0
102.996399	61723.960938
103.003601	1118748.0
103.0401	133986.203125
111.234001	40824.261719
113.024399	4819976.0
119.034897	355834.5
131.035004	6874863.0
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149.0327	73336.1875
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157.014496	652084.8125
163.024994	557572.875
175.024796	1948021.0
201.071198	82451.851562
201.290894	185339.40625
202.871201	176530.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125884
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Provitamin C - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m1/s1
INCHIAUX=VBUYCZFBVCCYFD-FLRLBIABSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125884
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125884
SCANS=6273
54.894199	43378.71875
59.013802	1578312.0
69.892502	50585.589844
71.013802	1940394.0
72.993103	1024604.0
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85.029503	562397.3125
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103.0037	1076457.0
103.039902	103627.398438
104.731102	46279.261719
110.985802	49051.890625
113.024498	4123559.0
115.910103	36954.488281
119.034798	273279.8125
129.018997	48474.960938
129.658005	41795.449219
131.035095	6114393.0
133.014297	244899.296875
149.045593	944920.625
157.014496	452585.1875
163.024994	487740.1875
175.024704	1742174.0
175.042099	83749.929688
193.725494	45175.679688
201.071396	78899.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125885
PEPMASS=193.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Provitamin C - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O)O
INCHI=InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/t2-,3+,4-/m1/s1
INCHIAUX=VBUYCZFBVCCYFD-FLRLBIABSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125885
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125885
SCANS=6274
50.296501	35393.769531
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73.029404	291218.1875
73.492699	38327.410156
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85.029297	453615.3125
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103.039902	66592.046875
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END IONS

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201.292404	89002.046875
202.871002	76234.1875
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END IONS

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120.980797	109610.898438
173.516098	8214.570312
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210.028793	17800.009766
END IONS

BEGIN IONS
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181.3629	15158.429688
192.018906	42682.769531
205.205505	15872.320312
210.029007	28912.869141
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00006125891
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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218.970596	3825.389893
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201.289993	12263.25
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END IONS

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201.071106	5158.160156
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END IONS

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210.028305	4195.720215
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006125907
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BEGIN IONS
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BEGIN IONS
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326.033813	44248.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125910
PEPMASS=202.997
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
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PI=PI
DATACOLLECTOR=Data Collector
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SPECTRUMID=CCMSLIB00006125910
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125910
SCANS=6299
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236.002304	1134178.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125911
PEPMASS=203.498
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=QK2450000 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=OIQPTROHQCGFEF-QIKYXUGXSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125911
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125911
SCANS=6300
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006125912
PEPMASS=202.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=QK2450000 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=OIQPTROHQCGFEF-QIKYXUGXSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125912
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125912
SCANS=6301
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006125913
PEPMASS=203.498
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=QK2450000 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=OIQPTROHQCGFEF-QIKYXUGXSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125913
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125913
SCANS=6302
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379.282013	34176.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125914
PEPMASS=202.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
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PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=OIQPTROHQCGFEF-QIKYXUGXSA-L
PUBMED=N/A
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SPECTRUMID=CCMSLIB00006125914
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125914
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006125915
PEPMASS=203.498
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=QK2450000 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/N=N/c2c3ccc(cc3ccc2O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C16H12N2O7S2.2Na/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-17+;;
INCHIAUX=OIQPTROHQCGFEF-QIKYXUGXSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125915
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125915
SCANS=6304
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80.9664	73396.523438
81.954102	12403.530273
91.044098	15491.519531
93.034302	37948.199219
107.038101	21052.529297
155.988495	503484.40625
156.351501	11822.80957
156.994797	103339.101562
158.037201	44476.589844
169.991699	162882.296875
170.999496	20872030.0
171.017502	1018084.0
171.024902	667774.375
171.517593	42471.179688
172.002396	1945441.0
172.021103	75198.578125
172.028702	64798.941406
172.995407	414465.5
180.984406	19685.230469
196.991501	21840.070312
202.997498	49155.019531
203.498398	804251.125
203.522202	27822.679688
203.996002	9042567.0
204.030197	261965.703125
205.992798	52822.5
206.999496	8530072.0
207.024094	273521.6875
207.034393	242632.796875
208.002808	1305653.0
208.026901	38233.980469
208.995697	181954.59375
220.991699	81567.40625
221.999207	308786.8125
223.002396	49451.53125
234.994598	5370927.0
235.036194	134476.0
235.998001	980247.8125
236.027405	24113.400391
236.039703	18398.810547
236.991104	128838.5
413.327911	11435.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125916
PEPMASS=202.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=QK2450000 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/N=N/c2c3ccc(cc3ccc2O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C16H12N2O7S2.2Na/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-17+;;
INCHIAUX=OIQPTROHQCGFEF-QIKYXUGXSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125916
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125916
SCANS=6305
57.290401	530539.3125
58.405399	604518.875
60.4063	650266.8125
79.958199	1430086.0
96.973099	717026.5
119.206001	647615.375
155.988495	4133408.0
156.997803	686903.625
169.992599	1347312.0
170.999603	181896400.0
171.017593	8904846.0
171.025101	5851188.0
172.002396	8185074.0
173.518402	3160271.0
188.254593	641545.375
202.997299	849715.8125
206.999496	68977152.0
207.0242	2207523.0
207.034103	2213594.0
208.002396	4821289.0
221.999802	1764736.0
234.994598	43498640.0
235.998306	4279718.0
382.197815	675106.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125917
PEPMASS=202.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=QK2450000 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/N=N/c2c3ccc(cc3ccc2O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C16H12N2O7S2.2Na/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-17+;;
INCHIAUX=OIQPTROHQCGFEF-QIKYXUGXSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125917
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125917
SCANS=6306
62.304501	535236.3125
72.575302	596912.3125
79.958199	1663275.0
96.0755	547884.625
97.586502	610252.0
117.320702	526412.8125
155.988602	4184776.0
169.992294	1348728.0
170.999603	191998304.0
171.017502	9987436.0
171.025101	6204072.0
172.002396	9324081.0
172.020798	760435.875
202.102005	511.769989
202.997894	751361.875
206.999603	80406896.0
207.0242	2972197.0
207.033798	2266388.0
208.002106	6393729.0
220.992294	776301.8125
221.9991	2829905.0
234.994598	58330780.0
235.0224	1867046.0
235.036499	1819921.0
235.998199	6544797.0
396.939789	707852.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125918
PEPMASS=202.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=QK2450000 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/N=N/c2c3ccc(cc3ccc2O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C16H12N2O7S2.2Na/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-17+;;
INCHIAUX=OIQPTROHQCGFEF-QIKYXUGXSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125918
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125918
SCANS=6307
56.2985	541342.1875
61.048901	596995.3125
79.574303	593256.1875
79.958099	1342449.0
98.335297	521918.09375
119.493401	555885.875
130.761597	483633.09375
155.988403	3266902.0
169.991898	1656704.0
170.999496	160625696.0
171.017502	8659666.0
171.025101	4645415.0
172.002106	8066831.0
173.521896	866356.8125
202.102493	502.980011
206.999496	70180728.0
207.023895	2879634.0
208.002304	5155482.0
221.998795	2467784.0
234.994598	54360820.0
235.035095	1476136.0
235.998199	6826665.0
361.825989	552764.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125919
PEPMASS=202.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=QK2450000 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1/N=N/c2c3ccc(cc3ccc2O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
INCHI=InChI=1S/C16H12N2O7S2.2Na/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-17+;;
INCHIAUX=OIQPTROHQCGFEF-QIKYXUGXSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125919
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125919
SCANS=6308
52.331799	436945.8125
59.500301	415088.90625
79.958199	1443869.0
80.965797	422381.09375
91.278999	416712.8125
102.298302	371140.8125
102.540497	373459.3125
105.508698	479844.5
155.988297	2785707.0
156.996597	649449.6875
169.992294	1031358.0
170.999496	137200096.0
171.017502	6422289.0
171.024994	4198627.0
172.002502	7371668.0
174.5672	424395.3125
182.453201	375515.3125
202.996704	1042410.0
205.993607	462288.0
206.999496	63965800.0
207.034302	1850500.0
208.002594	4685287.0
220.992203	543780.1875
221.999298	2621243.0
234.994507	46682200.0
235.023193	1448382.0
235.998199	4050067.0
411.342102	439880.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125920
PEPMASS=747.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acid Blue 9 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[NH4+].[NH4+]
INCHI=InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
INCHIAUX=HMEKVHWROSNWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125920
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125920
SCANS=6309
67.984596	7819.279785
75.907898	8137.740234
79.957199	393429.5
79.963097	47798.621094
80.964798	28002.5
106.042198	131356.203125
107.050598	20498.550781
146.240295	11612.129883
155.988602	79487.351562
156.996704	18788.929688
170.004196	7839432.0
170.022202	439442.3125
170.029495	247958.5
171.010406	341774.6875
172.015701	10549.070312
181.991501	9592.700195
196.089905	19477.740234
198.022903	24737.589844
222.093201	13483.75
259.042603	35845.550781
260.051086	656286.125
261.054993	43717.929688
272.038788	11978.05957
274.055206	31290.490234
275.039001	11061.459961
276.049408	11305.299805
288.071899	12051.370117
290.085205	59486.890625
340.008392	17708.330078
363.084595	9039.900391
376.093414	14329.709961
390.105988	15115.089844
391.112	54963.511719
405.130005	32488.810547
407.147614	12456.070312
456.061005	9620.950195
481.161285	31187.75
497.1922	17316.009766
561.116394	17814.550781
577.150818	15818.379883
600.899719	8869.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125921
PEPMASS=747.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acid Blue 9 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[NH4+].[NH4+]
INCHI=InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
INCHIAUX=HMEKVHWROSNWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125921
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125921
SCANS=6310
58.326099	8103.959961
63.962898	7661.009766
79.957199	417162.09375
79.963097	50201.609375
80.965103	24282.189453
86.177299	6980.75
99.056702	9818.110352
106.042198	131303.5
107.050903	16541.449219
126.170799	10423.919922
146.219498	12409.240234
155.988495	61131.210938
156.997299	17412.529297
158.171906	8067.209961
170.004196	7549885.0
170.022095	372416.8125
170.029694	246333.59375
171.010498	347769.59375
181.992706	12385.75
183.013397	9681.089844
196.090393	18592.279297
198.023193	25598.960938
222.093903	11526.910156
259.044495	25059.599609
260.051208	642125.375
261.054504	30253.310547
274.055115	26282.800781
275.039093	12802.089844
288.0737	9604.450195
290.085907	66599.132812
340.009003	12546.469727
376.095886	9489.820312
390.107697	9333.780273
391.111694	51529.800781
405.128906	34358.71875
407.143311	13575.049805
452.9729	8700.320312
467.144196	10180.860352
481.159088	40025.761719
497.192993	17729.5
561.116882	29055.080078
577.150879	10287.44043
684.187683	9327.639648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125922
PEPMASS=747.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acid Blue 9 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[NH4+].[NH4+]
INCHI=InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
INCHIAUX=HMEKVHWROSNWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125922
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125922
SCANS=6311
61.999699	10275.0
76.868401	8524.860352
79.957199	371127.8125
79.963097	40120.621094
80.965202	19157.859375
83.388702	8846.269531
101.530602	8043.540039
106.042198	108758.0
107.050697	13878.400391
155.988693	57288.269531
156.996002	13385.19043
170.004196	6725050.0
170.022095	333893.3125
170.029602	213081.59375
171.010406	328573.6875
181.991196	11012.509766
196.0896	11227.389648
198.023499	22685.279297
259.042603	24789.880859
260.0513	538884.3125
260.276489	8973.490234
261.054504	28300.779297
269.750397	10101.919922
274.055908	18997.210938
288.069794	17472.660156
290.085785	57329.359375
340.010803	11990.450195
363.08609	8926.230469
376.090393	10739.719727
391.111786	28948.300781
405.129211	21482.099609
502.016388	8695.69043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125923
PEPMASS=747.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acid Blue 9 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[NH4+].[NH4+]
INCHI=InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
INCHIAUX=HMEKVHWROSNWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125923
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125923
SCANS=6312
78.025002	7436.22998
79.957199	387170.09375
79.963097	46510.261719
80.965103	24495.089844
106.042099	120565.898438
107.050499	19520.640625
131.645096	9341.360352
155.988602	67930.632812
156.996796	14272.209961
170.004196	6933495.0
170.022202	361586.90625
170.029602	219451.09375
171.010605	320330.5
196.089203	16869.939453
196.652496	8846.990234
198.024094	16104.330078
259.042786	36500.519531
260.051208	566029.3125
261.053711	29086.669922
272.0401	16482.210938
274.055115	26008.519531
276.046509	11622.429688
288.072815	12606.480469
290.085785	60073.988281
327.002197	9893.44043
339.003204	11526.769531
340.008514	17138.300781
376.098206	10759.660156
390.104401	22503.880859
391.112793	33193.648438
392.101288	10785.55957
396.468292	7927.950195
398.347809	8237.570312
405.13031	19233.099609
456.059387	12178.55957
481.158386	27892.880859
497.194611	15800.820312
504.200714	8329.80957
527.373474	9519.469727
561.116577	18520.089844
688.26123	9182.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125924
PEPMASS=747.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acid Blue 9 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[NH4+].[NH4+]
INCHI=InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
INCHIAUX=HMEKVHWROSNWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125924
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125924
SCANS=6313
55.397099	10661.040039
79.957199	383006.5
79.963097	45585.460938
80.965302	22043.160156
90.739098	9015.69043
106.042099	96920.320312
107.050301	24131.830078
125.987	8566.219727
141.742996	8559.900391
146.225204	14527.049805
155.988602	54278.359375
156.997101	16495.419922
170.004196	6900357.0
170.022202	358369.59375
170.029602	209507.40625
171.010803	334568.90625
171.240707	8423.919922
196.090607	17511.910156
198.022797	30058.890625
259.043396	28717.949219
260.051208	608530.1875
261.05481	25279.609375
274.055206	30705.560547
275.040192	11573.599609
276.047394	10678.790039
288.070404	17047.580078
290.085785	55723.441406
338.997498	11932.929688
340.008911	13013.80957
376.090607	13764.339844
390.111908	11452.570312
391.112396	52196.21875
392.11319	9013.860352
405.128387	28034.519531
407.144012	11430.959961
456.059204	9806.709961
481.158386	32638.160156
561.116882	18895.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125925
PEPMASS=373.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acid Blue 9 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[NH4+].[NH4+]
INCHI=InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
INCHIAUX=HMEKVHWROSNWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125925
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125925
SCANS=6314
126.450798	343489.40625
170.004395	32390130.0
170.022202	1717546.0
171.007507	1935819.0
198.024902	629510.6875
202.102097	489.980011
318.071808	716907.625
333.093903	376172896.0
333.165497	10045550.0
333.595398	157058304.0
334.094788	10887350.0
341.093414	886870.0
341.591492	714074.3125
481.160492	7525585.0
482.162292	3085474.0
483.164093	543677.375
496.183289	6367711.0
497.187195	1692521.0
561.117126	5928153.0
562.116882	2004171.0
576.142883	1631977.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125926
PEPMASS=373.573
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acid Blue 9 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[NH4+].[NH4+]
INCHI=InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
INCHIAUX=HMEKVHWROSNWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125926
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125926
SCANS=6315
106.042603	23596.900391
140.167206	18949.589844
170.004303	20999000.0
170.022003	1112253.0
170.029495	684521.3125
171.007599	1184893.0
172.000397	244391.59375
184.007401	59925.449219
198.0233	356603.90625
199.025696	36708.140625
212.039505	61965.339844
214.053894	110900.398438
290.090607	45954.128906
318.072693	279854.6875
318.574799	227263.296875
319.075409	79678.59375
325.098602	49464.179688
332.085205	41179.359375
332.589691	151011.5
333.093811	125802800.0
333.164795	3268394.0
333.595093	53660780.0
334.094299	17984150.0
334.16629	444916.1875
334.594513	510082.09375
341.091797	415109.3125
341.591705	153893.203125
358.048401	41731.859375
359.055695	106046.898438
359.560089	53482.03125
373.073486	211656.40625
373.574402	6755438.0
374.072998	18945470.0
374.573303	1401110.0
405.128387	249796.90625
406.135986	52471.460938
453.140411	321073.3125
454.141388	70848.390625
468.129486	45407.398438
481.160309	6278917.0
482.163391	1473008.0
483.163696	147684.796875
495.17569	189711.0
496.184387	2858335.0
497.187286	794581.875
498.187408	99919.382812
561.117676	2579635.0
562.120117	751696.125
563.119324	176087.296875
575.148682	43025.558594
576.056091	40179.671875
576.141113	492775.8125
577.144409	206238.5
578.139526	84474.273438
586.2099	96528.84375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125927
PEPMASS=373.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acid Blue 9 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[NH4+].[NH4+]
INCHI=InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
INCHIAUX=HMEKVHWROSNWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125927
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125927
SCANS=6316
103.794197	330105.1875
136.275299	523024.90625
170.004303	29053790.0
171.007401	1918336.0
173.498596	2594034.0
198.022903	617509.8125
202.102295	560.890015
240.461304	506176.1875
281.506714	585310.125
318.074402	717309.375
333.093811	340556608.0
333.165314	9083251.0
333.595306	138347504.0
333.667114	3403403.0
334.094513	8493230.0
453.138306	672881.1875
481.160187	6824416.0
482.163788	2635501.0
495.168091	814562.8125
496.183594	5098410.0
497.188904	1339505.0
561.119019	4426803.0
562.120178	1684543.0
576.139709	1732016.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125928
PEPMASS=373.573
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acid Blue 9 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[NH4+].[NH4+]
INCHI=InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
INCHIAUX=HMEKVHWROSNWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125928
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125928
SCANS=6317
137.808197	20992.279297
155.991592	33090.589844
170.004303	20654520.0
170.022003	1044986.0
170.029495	691401.5
171.007507	1107445.0
171.033401	34875.769531
172.000198	197628.796875
184.007599	61977.808594
198.023193	336113.1875
202.100906	262.929993
205.442703	25981.589844
212.039398	68954.523438
213.049194	40245.429688
214.054398	103713.398438
288.06839	57108.058594
289.078308	42651.789062
318.072113	282924.6875
318.57431	154618.5
319.071899	55102.289062
332.084412	55044.140625
332.589111	199107.90625
333.093811	128429600.0
333.164886	3351773.0
333.595093	54901808.0
334.094299	16917600.0
334.594391	455420.1875
341.0513	37696.769531
341.091614	411105.40625
341.592407	125750.898438
342.094604	49639.339844
359.062988	68722.601562
373.073914	113681.703125
373.57431	5704984.0
374.072998	22341520.0
374.573486	1348680.0
405.128204	260392.59375
406.134186	48707.890625
453.141388	312583.90625
454.145813	79841.203125
468.139313	48460.03125
481.160309	6430307.0
482.1633	1589264.0
483.164001	134939.203125
495.174896	150524.40625
496.184296	2922755.0
497.1091	45402.539062
497.187408	826306.8125
498.186615	88611.046875
561.117676	2663596.0
562.120728	779229.1875
563.119507	153480.296875
576.141174	587321.0
577.144226	245118.5
578.140076	78703.039062
586.210083	99324.023438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125929
PEPMASS=373.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acid Blue 9 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[NH4+].[NH4+]
INCHI=InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
INCHIAUX=HMEKVHWROSNWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125929
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125929
SCANS=6318
97.485703	347216.0
133.322601	351136.0
134.278198	447160.09375
153.114807	473093.40625
154.681702	360775.6875
170.004395	24530810.0
171.007202	1808652.0
173.524307	675981.625
183.202103	444649.59375
196.659302	447790.1875
198.022903	517220.40625
202.101395	439.029999
246.670593	556510.125
318.573395	806306.625
333.093903	306501408.0
333.16571	7744552.0
333.595398	132772400.0
333.667297	3245044.0
334.094604	7048653.0
341.091095	722835.8125
453.141815	789445.375
481.160004	5134390.0
482.163605	2501782.0
496.184296	3716884.0
497.185913	1343127.0
561.117493	4382744.0
562.121521	1502339.0
576.144592	888166.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125930
PEPMASS=373.573
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acid Blue 9 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[NH4+].[NH4+]
INCHI=InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
INCHIAUX=HMEKVHWROSNWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125930
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125930
SCANS=6319
155.990997	19266.289062
170.004395	19573600.0
170.022095	1005376.0
170.029495	658878.6875
171.007507	1170027.0
172.000595	223257.703125
173.498093	43230.941406
184.007294	44934.210938
198.0233	334019.59375
212.039398	53088.648438
213.049194	43540.050781
214.054199	116413.5
290.089905	39860.128906
318.071594	196855.203125
318.575195	239045.40625
319.073212	57048.050781
332.086395	59897.429688
332.589508	180489.0
333.093903	118424704.0
333.165009	3114730.0
333.595215	51011208.0
334.094391	16386170.0
334.166412	412090.1875
334.594788	522570.09375
334.901794	34462.871094
341.091614	373556.0
341.590912	115492.5
359.059692	76304.601562
359.561707	45336.058594
373.073486	169807.59375
373.574707	6183197.0
374.073212	18603820.0
374.573792	1409236.0
405.128387	264679.8125
406.136108	58467.421875
453.1409	276711.8125
454.145203	81435.046875
468.127991	35135.238281
481.1604	5860441.0
482.163696	1374393.0
483.162506	108275.898438
495.177399	129644.203125
496.184509	2583128.0
497.187408	776331.875
498.191803	95610.640625
561.11792	2421884.0
562.120605	734618.125
563.11731	153516.90625
575.137817	51568.480469
576.141479	426785.90625
577.144714	229101.09375
578.138794	58634.449219
586.211121	104701.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125931
PEPMASS=373.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acid Blue 9 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[NH4+].[NH4+]
INCHI=InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
INCHIAUX=HMEKVHWROSNWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125931
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125931
SCANS=6320
109.903099	428455.8125
131.366394	397868.40625
170.004395	25911630.0
171.007294	2483500.0
173.520096	949918.8125
173.530304	605057.375
198.025101	622633.0
202.101105	523.789978
202.111206	1386613.0
258.40329	583657.125
318.071686	902964.1875
329.834686	642631.6875
333.093903	332736288.0
333.165405	8338906.0
333.595398	143429200.0
334.094299	8121586.0
405.133514	600659.625
412.83139	587231.3125
481.160492	5863137.0
482.162811	1938087.0
496.183807	3969192.0
497.186005	1871406.0
561.116821	5405353.0
562.120422	1491573.0
576.139221	1512882.0
737.487427	715557.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125932
PEPMASS=373.573
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acid Blue 9 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[NH4+].[NH4+]
INCHI=InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
INCHIAUX=HMEKVHWROSNWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125932
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125932
SCANS=6321
100.282501	18338.560547
125.2341	24859.509766
129.315796	25436.349609
155.786301	25249.640625
155.990097	33669.238281
170.004395	19089080.0
170.022095	951518.875
170.029495	622032.625
171.007706	1075270.0
172.000305	133098.296875
184.008698	36433.429688
188.744095	29892.470703
198.0233	278382.0
212.039398	53658.25
214.054504	92753.21875
290.087585	46428.429688
318.072296	245284.90625
318.574493	184939.703125
325.098297	65780.742188
332.085205	71841.929688
332.589813	191589.703125
333.093903	122301000.0
333.164886	3098513.0
333.595306	52707140.0
334.094391	14716580.0
334.16629	359271.8125
334.594391	352527.6875
334.894287	50078.539062
341.091797	371164.09375
341.592285	173531.296875
359.058289	95540.101562
359.562195	49623.460938
373.574493	5094787.0
374.072998	24084180.0
374.573486	1398262.0
405.127594	214851.5
406.135986	66695.070312
453.1409	239726.0
454.146301	115886.203125
468.129211	41813.988281
481.1604	6137920.0
482.163513	1465952.0
483.164612	74213.578125
495.175507	190783.296875
496.184509	2862072.0
497.187286	719930.5
498.189697	88363.25
561.117981	2535576.0
562.042114	44607.058594
562.120483	715371.625
563.116211	114453.601562
575.143372	53209.011719
576.141479	567871.5
577.142517	179676.296875
578.142029	85059.1875
586.21582	62460.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125933
PEPMASS=373.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acid Blue 9 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[NH4+].[NH4+]
INCHI=InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
INCHIAUX=HMEKVHWROSNWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125933
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125933
SCANS=6322
121.290398	287487.5
156.571396	396829.59375
162.758408	399083.09375
165.375397	355489.5
170.004303	25624370.0
171.007599	1563490.0
195.375	375875.6875
196.863693	423962.3125
202.101303	485.619995
265.283508	437914.59375
295.277008	585281.3125
333.093811	312655712.0
333.595398	125873696.0
334.094208	6245515.0
359.736298	442081.8125
481.1604	6004537.0
482.163696	1553969.0
483.267609	485298.5
496.183899	4274215.0
497.185089	1790624.0
561.11731	4751860.0
562.12262	2258853.0
576.141479	1527810.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125934
PEPMASS=373.573
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acid Blue 9 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[NH4+].[NH4+]
INCHI=InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3
INCHIAUX=HMEKVHWROSNWPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125934
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125934
SCANS=6323
119.483002	18236.839844
170.004303	16666160.0
170.022095	872343.8125
170.029495	540341.375
171.007507	1019381.0
171.034195	27958.849609
172.000397	209714.40625
173.516907	56862.578125
174.7612	22721.25
184.007599	49813.230469
198.023193	285132.0
212.039597	46922.710938
213.048492	30306.449219
214.054901	85012.867188
288.068695	39279.640625
318.070801	204713.90625
318.575012	155198.59375
319.073914	33763.199219
331.308594	38222.460938
332.085205	39564.28125
332.13501	32738.880859
332.589111	172006.5
333.093903	106805000.0
333.164886	2796991.0
333.595215	46148232.0
334.094391	14605940.0
334.166199	360278.6875
334.595001	410289.09375
334.888092	46351.140625
341.091614	346996.90625
341.591797	111895.5
359.058899	53103.570312
373.073395	97688.796875
373.574493	5081790.0
374.07309	17663510.0
374.573608	1282675.0
405.127991	202664.0
406.135315	46506.910156
453.140686	254257.0
454.140198	61997.03125
468.138	45037.339844
481.160492	5166211.0
482.163391	1272781.0
483.164001	89398.703125
495.176697	147393.203125
496.184387	2350478.0
497.187714	692508.375
498.189392	110637.898438
561.117676	2106470.0
562.120178	655590.625
563.118225	110452.601562
575.144226	46856.511719
576.056824	35378.140625
576.14093	461456.1875
577.146484	153298.40625
578.140991	77213.75
586.215881	53305.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125935
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propane-1,2,3-tricarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(CC(=O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KQTIIICEAUMSDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125935
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125935
SCANS=6324
59.013599	246340.203125
65.5718	91279.023438
69.034401	10277040.0
69.039101	1590231.0
69.041496	446735.6875
71.013603	1505719.0
71.0186	230711.203125
85.029198	328867.6875
87.044899	9153349.0
87.051598	1034072.0
87.054703	366283.59375
106.412498	74950.40625
113.0243	4013927.0
113.033997	308432.3125
115.003799	155568.59375
116.806999	81570.296875
131.034897	2134832.0
131.046707	124317.203125
146.961807	81442.78125
157.014099	31215330.0
157.030197	1593394.0
157.036499	1094449.0
175.024796	4413979.0
175.043198	222366.296875
202.113693	82625.078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125936
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propane-1,2,3-tricarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(CC(=O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KQTIIICEAUMSDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125936
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125936
SCANS=6325
59.013599	251090.90625
69.029701	394848.90625
69.034401	11169240.0
69.039101	1738888.0
69.041496	438890.3125
71.013603	1671197.0
71.0186	280416.0
77.513199	65754.148438
80.3974	71253.921875
85.029404	383278.59375
87.044899	9977813.0
87.051598	1137829.0
87.054703	354934.8125
104.740196	82010.226562
107.566299	69578.796875
113.0243	4348472.0
113.033997	336306.5
115.003403	230653.203125
131.034897	2155217.0
131.046799	125280.0
136.811493	73296.382812
157.014099	31656670.0
157.030197	1592314.0
157.036499	1127917.0
162.424103	75069.179688
175.024796	4455173.0
175.042999	243133.09375
202.1017	245.110001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125937
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propane-1,2,3-tricarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(CC(=O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KQTIIICEAUMSDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125937
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125937
SCANS=6326
59.013699	267581.6875
69.029701	396530.3125
69.034302	11188680.0
69.039101	1799131.0
69.041496	439360.90625
71.013603	1762146.0
71.0186	247045.09375
82.909897	80048.398438
85.029297	371873.1875
87.038101	319877.40625
87.044899	10154180.0
87.051598	1219829.0
87.054604	333017.09375
102.167198	76632.96875
113.0242	4094301.0
113.034103	349028.1875
115.003403	218355.703125
131.034805	2137144.0
131.046799	132070.703125
131.778793	75595.546875
146.733002	73819.140625
157.014099	30414130.0
157.030197	1562634.0
157.036499	1030390.0
175.024704	4191749.0
175.042892	224056.59375
181.970901	84988.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125938
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propane-1,2,3-tricarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(CC(=O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KQTIIICEAUMSDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125938
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125938
SCANS=6327
52.252102	75315.882812
53.076401	66675.921875
59.013599	287081.09375
61.902901	82641.453125
67.613503	66523.59375
69.0298	327106.40625
69.034401	10127850.0
69.039101	1550277.0
69.041397	382678.6875
71.013603	1485309.0
71.018402	171359.5
85.029297	364892.59375
87.044899	8984405.0
87.051598	1034544.0
87.054497	304623.59375
95.3517	72964.703125
113.0243	3683411.0
113.033997	261795.203125
115.003998	166755.0
121.4589	91183.226562
131.034897	2083912.0
131.046707	131092.203125
149.827499	90122.132812
157.014099	28704060.0
157.030197	1413734.0
157.036499	1047985.0
175.024704	4247656.0
175.043106	196399.90625
176.5345	77974.453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125939
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propane-1,2,3-tricarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(CC(=O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KQTIIICEAUMSDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125939
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125939
SCANS=6328
50.006699	73672.429688
51.6991	69372.992188
59.013699	237977.59375
63.584801	76028.796875
69.0298	390506.1875
69.034401	10162170.0
69.039101	1745552.0
69.041496	379860.3125
71.013702	1720310.0
71.0186	279114.3125
85.029297	333203.40625
87.044899	8841867.0
87.051598	1155092.0
87.054802	275958.5
113.0243	3847828.0
113.034103	319149.0
113.038498	116412.101562
115.003502	165160.796875
131.034897	2057387.0
131.046906	140993.296875
157.014099	28819590.0
157.030197	1611035.0
157.036606	1012506.0
175.024796	4191448.0
175.043198	219706.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125940
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propane-1,2,3-tricarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(CC(=O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KQTIIICEAUMSDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125940
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125940
SCANS=6329
67.539299	66585.296875
69.034897	256116.59375
79.6707	70238.007812
86.183197	64684.660156
98.9981	76641.210938
103.306099	59201.378906
113.0243	460299.90625
131.034698	200495.796875
157.014099	64078232.0
157.030197	3611140.0
157.036606	2197694.0
173.516495	136449.40625
173.996094	64663.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125941
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propane-1,2,3-tricarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(CC(=O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KQTIIICEAUMSDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125941
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125941
SCANS=6330
55.416302	59380.25
59.688801	65274.449219
66.811699	73225.90625
67.877197	67985.476562
69.035004	342331.1875
113.0243	496558.0
131.0354	173297.203125
157.014099	74520688.0
157.030197	4279290.0
157.036606	2538749.0
173.497894	128219.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125942
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propane-1,2,3-tricarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(CC(=O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KQTIIICEAUMSDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125942
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125942
SCANS=6331
69.034897	464073.40625
94.648903	73759.507812
113.0243	554774.3125
131.035706	152573.296875
153.419205	76705.476562
157.014099	81755960.0
157.030197	4730311.0
157.036606	2903282.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125943
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propane-1,2,3-tricarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(CC(=O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KQTIIICEAUMSDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125943
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125943
SCANS=6332
56.645699	68099.179688
64.351799	74961.296875
69.034698	364737.5
69.038498	110405.296875
90.226303	89321.671875
92.458397	67800.59375
113.0243	518779.1875
131.035599	164645.203125
157.014008	71733072.0
157.030106	4046686.0
157.036499	2503611.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125944
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propane-1,2,3-tricarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(CC(=O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KQTIIICEAUMSDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125944
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125944
SCANS=6333
56.191101	80750.15625
69.034798	245540.703125
73.450996	89095.0625
113.024399	583861.1875
120.215897	86196.421875
131.035004	142552.90625
146.962097	110779.5
157.014008	71318224.0
157.030106	3835220.0
157.036499	2560751.0
178.008698	87239.992188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125945
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propane-1,2,3-tricarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(CC(=O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KQTIIICEAUMSDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125945
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125945
SCANS=6334
59.013802	960368.875
69.0345	46690580.0
71.013802	6552131.0
72.782303	108903.5
81.994102	114922.203125
85.029503	1369757.0
87.045097	37395920.0
94.632698	111361.296875
113.024399	14387280.0
115.0037	670248.125
128.382294	108042.398438
131.035095	6561350.0
156.473801	117929.203125
157.014297	79987352.0
157.557602	162652.40625
175.024796	9027527.0
201.289398	287513.90625
202.872299	311103.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125946
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propane-1,2,3-tricarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(CC(=O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KQTIIICEAUMSDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125946
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125946
SCANS=6335
51.685699	193706.0
51.750999	180103.5
59.013699	1581155.0
62.053398	197652.90625
69.0345	61042600.0
71.013802	8340494.0
71.653397	193610.40625
85.029404	1921558.0
86.986298	172467.59375
87.045097	49038820.0
98.952599	172350.59375
110.488297	190412.796875
113.024399	19672280.0
115.003601	919360.625
128.768997	209054.59375
131.035095	8497895.0
157.014297	105189800.0
175.024704	11436900.0
201.072601	263123.0
201.290298	446837.8125
202.871307	444842.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125947
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propane-1,2,3-tricarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(CC(=O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KQTIIICEAUMSDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125947
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125947
SCANS=6336
59.013802	1340114.0
69.0345	51778200.0
71.013802	7463419.0
71.067101	264368.3125
82.884399	212888.5
85.029404	2012611.0
87.045097	40806152.0
110.598396	284118.3125
113.024399	17143510.0
115.003403	714698.375
129.659393	214511.5
131.035004	7244177.0
157.014297	96021880.0
175.024796	10432530.0
201.072098	372953.5
201.289597	754818.375
202.872299	803634.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125948
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propane-1,2,3-tricarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(CC(=O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KQTIIICEAUMSDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125948
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125948
SCANS=6337
59.013802	852014.375
69.0345	38893168.0
71.013802	5608641.0
71.246902	223842.5
82.1408	217488.40625
85.029503	1512940.0
87.045097	30761730.0
113.024498	12153300.0
115.0037	567143.3125
123.242699	250540.203125
131.035095	5290118.0
145.066101	215896.703125
157.014404	66190992.0
175.024796	7199060.0
201.070999	286728.3125
201.288696	611053.3125
202.8741	588950.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125949
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propane-1,2,3-tricarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(CC(=O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KQTIIICEAUMSDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125949
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125949
SCANS=6338
56.561401	139403.796875
59.013802	814321.375
59.8274	146257.90625
69.0345	30317350.0
71.013802	3955405.0
71.417	137571.203125
78.753098	153121.203125
79.234497	144580.0
85.029503	1167793.0
87.045097	24582330.0
111.822502	172863.90625
113.024498	10026750.0
115.002998	379993.09375
131.035004	4267939.0
157.014404	53779600.0
166.638199	159983.5
175.024796	5818510.0
201.070908	229922.40625
201.294403	229724.796875
202.868896	226294.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125950
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propane-1,2,3-tricarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(CC(=O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KQTIIICEAUMSDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125950
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125950
SCANS=6339
59.014099	4687.609863
69.035103	46668.0
69.422699	3761.379883
70.792702	3738.290039
71.014397	13653.879883
85.029701	7095.080078
87.044899	13748.709961
113.024399	25715.300781
131.034897	44982.859375
156.473297	30938.869141
157.014008	21803460.0
157.557693	32105.679688
158.016693	8519.139648
175.024704	2379740.0
176.027893	40736.710938
202.872498	7257.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125951
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propane-1,2,3-tricarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(CC(=O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KQTIIICEAUMSDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125951
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125951
SCANS=6340
62.922298	91291.59375
69.035004	576787.625
71.014198	138833.40625
87.044502	131380.203125
113.024803	226705.703125
117.740501	107471.101562
131.034698	518145.1875
156.473297	457623.09375
157.014099	256959504.0
157.5578	413239.8125
201.071396	255393.0
201.290298	266517.3125
202.873199	303355.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125952
PEPMASS=175.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propane-1,2,3-tricarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(CC(=O)O)C(=O)O)C(=O)O
INCHI=InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
INCHIAUX=KQTIIICEAUMSDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125952
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125952
SCANS=6341
50.861599	194781.40625
54.067101	207846.90625
54.401001	271390.40625
54.4137	200479.59375
58.4459	189944.796875
69.034897	444353.90625
71.014603	274638.6875
131.0345	356071.3125
156.473602	435409.0
157.014099	240619296.0
201.070206	440860.8125
201.290207	514288.0
202.871796	533066.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125953
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Sorbose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H]([C@@H](C(=O)CO)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1
INCHIAUX=BJHIKXHVCXFQLS-OTWZMJIISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125953
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125953
SCANS=6342
50.736198	14613.450195
55.0186	45295.320312
55.021301	18287.560547
57.034401	37450.148438
58.005901	17736.320312
59.009998	141318.296875
59.013599	3498210.0
59.017399	678851.625
59.019299	131531.59375
61.6441	13321.419922
71.008797	85674.0
71.013603	2299279.0
71.0186	360119.59375
71.021004	76775.703125
73.029503	27288.679688
80.942398	15436.950195
83.014	21425.289062
85.029198	166451.40625
85.035301	19439.869141
89.024101	622958.625
89.030998	66161.429688
95.013603	73113.796875
101.024101	107250.0
113.0242	192331.296875
144.419098	13602.700195
153.891006	15522.19043
197.532394	14711.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125954
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Sorbose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H]([C@@H](C(=O)CO)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1
INCHIAUX=BJHIKXHVCXFQLS-OTWZMJIISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125954
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125954
SCANS=6343
50.134201	18620.710938
55.019001	33648.011719
57.034599	42610.839844
59.009998	104269.5
59.013599	2514745.0
59.017399	516308.3125
59.019299	108115.203125
69.641403	17557.589844
71.013603	1770835.0
71.0186	286188.8125
71.021103	77164.960938
71.1922	18752.859375
72.8088	18024.109375
73.029701	23731.050781
84.0215	21436.089844
85.029297	127787.296875
89.024101	421817.3125
95.013496	64411.480469
101.024101	96577.632812
113.0243	163735.09375
155.459305	19501.480469
186.220505	19098.070312
194.561905	18268.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125955
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Sorbose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]([C@H]([C@@H](C(=O)CO)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1
INCHIAUX=BJHIKXHVCXFQLS-OTWZMJIISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125955
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125955
SCANS=6344
59.013599	998113.3125
59.017399	193605.296875
71.013603	695319.5
71.018501	99780.773438
71.021103	25704.279297
85.029198	65165.398438
85.3144	15751.719727
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88.120499	15569.669922
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101.024597	19538.689453
101.882202	14757.75
113.0242	70082.398438
149.223694	16158.450195
173.518997	39687.808594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125956
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(?)-Sorbose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=BJHIKXHVCXFQLS-OTWZMJIISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125956
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125956
SCANS=6345
51.038601	5765.160156
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202.763	6439.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125957
PEPMASS=293.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
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PI=PI
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INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125957
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125957
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275.104004	605882.3125
276.089294	25716.519531
293.114594	523334.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125958
PEPMASS=293.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspartame - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125958
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125958
SCANS=6347
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275.104095	981198.3125
293.114594	1341573.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125959
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspartame - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
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INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125959
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125959
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275.103912	1414406.0
293.114502	1177854.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125960
PEPMASS=293.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspartame - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125960
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125960
SCANS=6349
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006125961
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
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PI=PI
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00006125961
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125961
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006125962
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspartame - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125962
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125962
SCANS=6351
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262.091797	262254.3125
275.103912	6074952.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125963
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspartame - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125963
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125963
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262.093414	276227.09375
275.104004	3792952.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125964
PEPMASS=293.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspartame - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125964
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125964
SCANS=6353
91.264397	63060.949219
106.845001	63416.429688
120.437103	60738.609375
173.496796	347700.90625
174.055801	349649.6875
200.071594	3352659.0
202.101395	566.869995
217.098404	1396675.0
261.088287	17921550.0
261.121399	583579.875
261.136414	487509.3125
275.104004	1126065.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125965
PEPMASS=293.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspartame - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125965
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125965
SCANS=6354
52.019199	514764.8125
59.013802	567477.0
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65.027199	344014.40625
69.0457	156183.203125
70.0298	7731543.0
71.0252	177822.5
72.009102	170382.40625
72.981903	206211.40625
81.021896	3228900.0
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82.017197	540570.125
82.0298	437540.6875
86.024696	666170.0
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91.055298	3073147.0
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95.0252	596337.5
96.009003	1008594.0
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97.040604	8396238.0
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99.056297	668107.625
109.017097	908876.625
110.012604	147282.09375
111.020103	454808.90625
113.035698	1593043.0
114.0196	327295.40625
116.050598	896549.5
117.034599	222100.796875
118.056801	202326.59375
118.0662	4240084.0
125.035797	1148333.0
126.043602	5583412.0
130.065796	294630.8125
131.045898	172069.703125
132.082199	509239.90625
138.694901	138684.5
140.051895	171429.5
145.065994	237364.703125
146.061096	11273310.0
147.0448	533195.3125
148.076797	200923.90625
156.081696	678034.5
157.065201	201398.59375
157.077301	1315750.0
158.068893	171855.703125
162.092697	357282.8125
172.076904	587789.125
173.108307	4655177.0
173.4832	406433.5
174.055893	3804381.0
174.092407	762533.1875
175.087601	996297.0
188.071503	418330.6875
189.1035	1257178.0
199.087708	2299782.0
201.068207	1961813.0
201.289505	541901.6875
202.871994	492549.8125
215.082703	173085.59375
217.098099	12808520.0
218.103394	175975.796875
233.092606	561166.6875
243.076996	1617571.0
261.088104	14741230.0
262.090912	273069.3125
264.329712	152588.59375
275.103607	2909817.0
293.114014	2094621.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125966
PEPMASS=293.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspartame - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125966
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125966
SCANS=6355
52.018902	567243.875
59.0135	465757.90625
65.026901	309506.8125
69.045601	188730.296875
70.029503	7557930.0
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78.939003	200762.09375
81.021599	3308179.0
81.045403	1429776.0
82.016899	447632.0
82.0298	362614.3125
86.0243	794855.125
86.852303	151083.5
87.056099	466583.0
91.055	3290306.0
95.024803	684885.0
96.008598	874484.1875
97.016701	258943.09375
97.040298	8255711.0
98.024498	569895.375
99.055901	925426.875
108.032402	178232.59375
109.016602	983492.125
110.012299	208460.09375
111.0196	423738.0
113.0354	1631236.0
114.019203	376437.0
114.831299	192693.296875
116.050301	1161999.0
117.034698	331094.90625
118.065903	3712679.0
125.0355	1255835.0
126.043297	4688274.0
131.045898	184345.703125
132.081894	488383.8125
145.065201	179271.0
146.060898	10897840.0
147.044693	344532.59375
156.081497	429439.40625
156.937393	184614.703125
157.077499	1018079.0
158.069794	383127.6875
162.092407	198065.40625
163.990204	186398.09375
172.076294	685353.875
173.1082	4695993.0
173.485107	666012.1875
174.055801	3504806.0
174.092499	608429.5
175.087601	786321.375
188.071198	288175.8125
189.1035	982679.8125
199.087906	2493075.0
200.071899	23374050.0
201.069	1524751.0
201.287994	493059.90625
202.8741	592684.3125
217.098297	11620250.0
218.100204	258974.90625
233.093307	544165.8125
243.077805	1452347.0
261.088501	14490130.0
262.09201	440978.8125
275.104309	2787486.0
293.11499	2388776.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125967
PEPMASS=293.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspartame - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125967
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125967
SCANS=6356
52.019001	504094.6875
59.0135	618052.875
65.026901	306966.09375
70.029404	6384295.0
81.017097	254220.0
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81.045403	1522902.0
82.0168	593051.3125
82.029503	479075.90625
86.024399	582959.875
87.056396	472363.8125
91.054901	3221257.0
93.011299	214686.0
95.024597	566744.875
95.430397	242216.796875
96.008598	900302.8125
97.040298	8631989.0
98.0242	816921.8125
99.055901	757541.625
106.542603	211548.59375
109.0168	927065.1875
111.019203	525672.1875
113.0354	1512909.0
114.019798	327678.5
116.050102	942900.875
118.057503	331348.8125
118.065903	3754344.0
125.0354	1203886.0
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132.081604	354996.40625
146.060898	10253680.0
147.045303	310790.90625
154.245895	236204.0
156.081604	662845.125
157.077301	838523.625
158.069702	319316.5
162.091797	264808.09375
172.076996	673719.3125
173.1082	4059998.0
173.5047	682388.625
174.055695	3202977.0
174.0923	504763.1875
175.087296	903250.8125
189.103607	967335.5
199.087708	1859749.0
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201.068298	1538403.0
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217.098206	10610940.0
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261.088409	13590480.0
262.092407	347968.8125
275.104095	2790163.0
293.114807	2080121.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125968
PEPMASS=293.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspartame - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125968
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125968
SCANS=6357
52.019001	239563.703125
59.0135	555553.0
65.026604	359102.0
70.029404	6106368.0
78.080101	163014.90625
81.017197	198696.5
81.021599	3104880.0
81.045403	1294759.0
81.638298	193973.203125
82.016701	423428.3125
82.029297	453748.40625
86.024101	604662.5
87.056099	392460.3125
90.068001	181180.796875
91.054901	2688824.0
95.024696	501514.8125
96.008698	643616.625
97.040298	7259879.0
98.024399	723668.8125
99.056099	774772.375
109.016502	725681.5
111.020103	363219.40625
113.035301	1223629.0
114.019699	273833.40625
116.050301	917307.5
118.065903	3474612.0
124.121803	188205.40625
125.0355	871269.625
126.043297	4221466.0
132.081802	358808.40625
146.060898	8526203.0
147.044907	321558.59375
156.081497	531133.125
157.076996	1063011.0
162.092606	209789.296875
172.076904	487356.0
173.1082	4020308.0
173.504898	343479.0
174.055801	2721010.0
174.092194	529289.375
175.087006	614779.375
189.103302	1145020.0
199.087799	2017971.0
200.071899	19021400.0
201.068604	1217525.0
201.290695	681208.5
202.871902	752876.125
215.085098	237208.203125
217.098297	9366455.0
233.093094	588062.8125
243.077194	1487192.0
261.088409	11084040.0
275.104309	2091453.0
293.114899	1713968.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125969
PEPMASS=293.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspartame - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125969
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125969
SCANS=6358
50.301899	124710.5
52.0191	257221.90625
59.0135	514647.6875
65.026901	216749.5
70.029602	4056717.0
71.025299	137989.296875
81.021797	2114223.0
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125.035698	756297.625
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130.065201	185222.796875
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157.077103	560740.6875
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201.290802	488244.3125
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233.093094	480606.90625
237.825394	152448.40625
243.077103	1030983.0
261.088196	8567407.0
262.092285	369243.90625
275.104187	1466227.0
293.114594	1429341.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125970
PEPMASS=293.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspartame - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125970
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125970
SCANS=6359
75.112	71849.40625
94.891602	67275.046875
134.701202	71442.429688
146.061493	317552.09375
173.108307	368326.59375
174.056	2547892.0
199.088104	293625.40625
200.072006	21355660.0
201.074493	746321.375
201.292404	249110.203125
202.870407	238560.90625
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243.075195	99338.398438
244.062195	167967.796875
259.933289	205504.203125
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262.091187	2944915.0
262.251587	193104.59375
275.10379	8245939.0
276.107788	240469.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125971
PEPMASS=293.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspartame - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125971
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125971
SCANS=6360
146.061295	223714.0
173.108795	346357.1875
173.506607	334354.09375
174.056	2322992.0
200.071899	20691220.0
201.0737	894812.375
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217.098206	9069992.0
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244.0616	279841.3125
259.93161	220605.5
261.088013	155253504.0
262.091187	4392462.0
270.027893	206812.40625
275.10379	9414510.0
276.109497	272492.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125972
PEPMASS=293.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspartame - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125972
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125972
SCANS=6361
146.0616	189902.796875
174.055893	2387159.0
200.071899	16034230.0
201.074005	596165.8125
201.289902	360141.59375
202.871704	452665.90625
217.098206	6597066.0
244.061996	202576.0
259.932709	160594.0
261.088013	121058096.0
262.091003	3098364.0
266.222992	191561.09375
275.103699	6769509.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125973
PEPMASS=293.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspartame - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125973
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125973
SCANS=6362
87.9076	144396.09375
141.299805	151349.40625
162.937393	132801.40625
173.108795	291215.1875
174.055893	1395948.0
200.072006	12429690.0
201.0737	423746.90625
201.291702	373870.90625
202.869705	411162.90625
217.098099	4674339.0
218.100204	195206.59375
261.088013	89369720.0
262.091187	2328107.0
275.10379	5157535.0
276.107697	225458.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125974
PEPMASS=293.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspartame - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1
INCHIAUX=IAOZJIPTCAWIRG-QWRGUYRKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125974
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125974
SCANS=6363
89.204903	83778.523438
101.821503	95650.6875
140.823807	92220.171875
158.074905	90948.46875
173.108902	157510.203125
174.056107	1020303.0
185.191696	98252.882812
200.072006	7500711.0
201.0737	252561.0
201.287094	328453.5
202.875305	353398.3125
217.098206	3277015.0
218.099701	111735.5
259.922211	91880.703125
261.088104	56443848.0
262.091187	1569995.0
275.103912	3462270.0
276.109802	159927.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125975
PEPMASS=339.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aesculin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125975
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125975
SCANS=6364
81.034302	571882.375
81.040298	120696.601562
89.039398	1899689.0
89.046303	250705.09375
93.034401	176537.0
94.505798	52606.878906
95.050201	269775.59375
104.026497	989854.5
104.035004	84940.8125
105.034302	4173391.0
105.043198	377155.40625
105.047302	171013.703125
109.029701	109004.601562
120.0215	213235.796875
121.0299	156899.703125
133.029297	10787590.0
133.041794	762151.625
133.047195	396852.8125
134.032806	183132.09375
139.040497	89773.539062
148.016403	924693.875
149.0242	1417775.0
176.011505	1885559.0
177.019104	96824040.0
177.038498	4632107.0
177.046204	3060061.0
178.022598	1429656.0
281.7724	63458.339844
290.185608	56337.101562
339.072296	6713542.0
339.145294	169258.796875
340.07901	91004.953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125976
PEPMASS=339.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aesculin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125976
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125976
SCANS=6365
53.339401	148369.0
54.9039	130564.398438
64.568497	124010.296875
67.556	138127.703125
76.046402	152124.40625
77.040199	145356.203125
81.034302	917117.625
89.039398	2814390.0
93.034698	268143.8125
95.050102	425188.0
104.026604	1238632.0
105.034401	5774053.0
105.0476	253872.796875
109.030197	142037.703125
116.835602	138899.40625
120.021896	282410.1875
121.029701	346984.8125
133.029404	15027670.0
133.041901	1025635.0
133.047394	537837.625
134.0336	222763.5
139.041	151170.59375
148.016403	1232160.0
149.024307	1966118.0
173.521194	543755.3125
176.011505	2837724.0
177.019196	138466896.0
177.038605	6192627.0
177.046494	4303318.0
178.022598	1955707.0
205.369598	129271.601562
339.072388	8237375.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125977
PEPMASS=339.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aesculin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125977
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125977
SCANS=6366
51.174	180575.796875
77.9291	160269.09375
81.034302	933108.375
89.039398	2225639.0
95.0504	354062.8125
103.665901	162268.0
104.026604	1195060.0
105.034401	6191353.0
107.560501	184770.796875
109.029602	246115.09375
120.022301	295783.59375
121.0299	350062.3125
133.029404	15237250.0
133.041901	943926.375
148.016495	1348370.0
149.024307	1493364.0
173.497192	1238078.0
176.011703	2894950.0
177.019196	143837600.0
177.038605	6081298.0
177.046707	4193691.0
178.022598	2025029.0
195.861496	178244.296875
202.101395	240.509995
339.072388	8424479.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125978
PEPMASS=339.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aesculin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125978
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125978
SCANS=6367
54.5215	149457.203125
81.034302	780562.625
89.039398	2473277.0
95.050301	272044.0
102.291801	173283.203125
104.026604	888048.375
105.034401	4597347.0
109.0299	234963.90625
117.4245	163641.09375
120.021896	264399.8125
121.030899	243475.90625
133.029404	12453210.0
133.041901	810627.5
148.016602	1326446.0
149.024307	1566747.0
158.538101	146484.40625
173.522202	281749.09375
175.046402	168234.703125
176.011597	2571068.0
177.019196	126469400.0
177.038498	5489007.0
177.046494	3732008.0
178.022598	1903213.0
202.101593	279.100006
274.599792	167193.40625
339.072388	8975181.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125979
PEPMASS=339.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aesculin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125979
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125979
SCANS=6368
81.034302	597566.3125
89.039398	1817568.0
95.050301	294228.0
103.167297	136199.703125
104.026497	864417.625
105.034302	3993604.0
105.043198	407943.5
107.014801	124625.203125
109.0299	126463.398438
120.021896	306044.6875
121.029503	168886.09375
133.029297	10082000.0
133.041794	687776.8125
148.016296	994253.0
149.024094	1472874.0
176.011597	1882708.0
177.019104	94827504.0
177.038498	4220726.0
177.046402	2897445.0
178.022598	1487722.0
259.790192	133596.90625
271.346497	138097.40625
339.072113	5200036.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125980
PEPMASS=339.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aesculin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125980
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125980
SCANS=6369
50.863098	342240.90625
53.868599	348547.59375
81.029503	321334.0
81.034401	2461497.0
89.039597	6576920.0
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95.050003	883410.375
104.026802	2981347.0
105.034599	13963180.0
107.013603	546480.625
109.0298	483641.8125
120.021698	762006.0
121.029404	534475.0
133.029602	35562700.0
134.0327	1310026.0
148.016495	3449511.0
149.024399	4036059.0
176.011505	7841155.0
176.373505	577735.625
177.019196	373303904.0
177.668304	665999.6875
178.022598	12259530.0
201.070694	671871.875
201.293106	1015516.0
201.523605	425383.90625
202.870895	863678.8125
339.072113	38594240.0
340.076202	1773685.0
345.128113	448308.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125981
PEPMASS=339.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aesculin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125981
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125981
SCANS=6370
58.719101	366654.5
61.4314	417543.3125
62.436199	346918.8125
75.718201	410355.3125
81.034401	2096558.0
89.039597	6813915.0
95.050102	721639.125
104.026604	3034368.0
105.034599	14396110.0
109.029602	633100.6875
120.021599	887451.5
133.029602	34483960.0
134.032898	701523.125
148.016403	2952384.0
149.0242	3954033.0
173.4823	1126453.0
176.011597	7033042.0
177.019196	349910400.0
178.022705	9574087.0
223.146301	454604.3125
272.541901	483260.3125
339.072205	36750160.0
340.074707	1507288.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125982
PEPMASS=339.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aesculin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125982
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125982
SCANS=6371
70.189697	383293.90625
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89.039597	6585795.0
95.050201	962141.6875
104.026703	3544331.0
105.034599	15160350.0
107.014	584948.5
110.050499	371039.0
120.021698	870739.125
133.029602	33649260.0
134.032806	767644.375
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148.016403	2507226.0
149.024399	4065443.0
174.407806	404941.09375
176.011597	6263757.0
176.371704	847814.625
177.019196	349444416.0
177.670502	577943.625
178.022598	7737797.0
183.0121	482625.8125
201.071503	711640.3125
201.287796	1312770.0
202.873703	1268477.0
339.072113	37866400.0
340.076508	1409799.0
345.708496	494286.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125983
PEPMASS=339.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aesculin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125983
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125983
SCANS=6372
54.909302	374666.09375
72.153297	395840.5
76.490799	399273.0
77.0392	454012.6875
80.550102	386767.0
81.0345	1373917.0
89.039597	5983150.0
93.0345	466064.5
95.050201	652577.375
104.026703	3285160.0
105.034599	13344140.0
106.037598	565370.125
107.014999	389728.40625
110.8992	364471.8125
121.029404	625266.375
133.029602	29255100.0
134.032898	832579.8125
139.041107	450636.09375
148.016495	3539574.0
149.0242	3685588.0
173.483597	1727671.0
176.011597	6417670.0
177.019196	326963904.0
178.022598	11464990.0
201.070694	923589.5
201.289703	885194.375
202.871994	1005803.0
244.271698	569587.6875
271.215607	429897.3125
327.33371	418573.6875
339.072205	36354220.0
340.0755	1718818.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125984
PEPMASS=339.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aesculin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125984
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125984
SCANS=6373
53.945499	328338.59375
59.202099	374329.6875
62.5583	325687.59375
65.1091	363200.0
77.039803	513686.8125
81.034401	1401060.0
89.039597	5667006.0
93.0345	451389.5
94.359497	411283.59375
95.050201	638257.6875
104.026802	3148316.0
105.034599	12541540.0
109.029701	443417.3125
120.022102	614718.375
121.029701	519811.90625
133.029602	28084220.0
134.032898	726518.8125
148.016205	2614585.0
149.024399	3685597.0
176.011597	5659906.0
177.019196	296396512.0
178.022705	7548603.0
201.070694	1060101.0
201.289902	960476.0
202.871094	1031904.0
339.072113	26736530.0
339.200897	642491.875
340.076202	1483368.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125985
PEPMASS=339.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aesculin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125985
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125985
SCANS=6374
102.002899	220163.09375
133.029602	830124.125
173.507996	453220.6875
177.019196	354620608.0
178.022598	9506582.0
201.070694	837230.1875
201.2892	566799.875
202.873001	711812.875
339.200897	1048006.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125986
PEPMASS=339.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aesculin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125986
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125986
SCANS=6375
133.029495	734657.625
173.483093	725881.875
176.373199	437983.3125
177.019196	298656512.0
178.022598	9817052.0
201.071396	837787.5
201.2901	1593696.0
202.872101	1369696.0
242.490707	508820.5
309.253906	455746.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125987
PEPMASS=339.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aesculin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125987
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125987
SCANS=6376
92.860397	196524.796875
133.029999	1005661.0
171.518005	399083.09375
176.373306	488817.3125
177.019196	340210496.0
177.6689	575799.375
178.022598	9125114.0
201.071106	783587.375
201.291595	1461757.0
202.870605	1328198.0
339.199799	961786.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125988
PEPMASS=339.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aesculin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125988
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125988
SCANS=6377
95.076599	251356.5
113.605598	300823.6875
118.5951	362321.5
133.029404	1114390.0
173.482697	678584.6875
177.019302	325760896.0
178.022598	11830730.0
198.130295	384427.8125
201.071304	1130897.0
201.290207	726085.625
202.872498	778037.0
339.201111	1412409.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125989
PEPMASS=339.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aesculin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(=O)oc2c1cc(c(c2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125989
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125989
SCANS=6378
101.355904	207202.90625
126.032997	299460.8125
128.380493	316926.5
133.029999	552609.375
177.019302	207736096.0
178.022705	7110161.0
201.071701	767231.5
201.293198	1055761.0
202.870193	908742.1875
339.200104	1578370.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125990
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Deoxyguanosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125990
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125990
SCANS=6379
66.009804	30439.230469
78.953102	456776.0
78.958801	13933220.0
78.9646	1858266.0
78.9674	519968.09375
96.969398	1730629.0
96.977203	167662.90625
96.980904	49367.28125
101.764297	24931.080078
107.036102	121381.101562
108.019997	72576.632812
126.0308	140483.203125
131.299606	22746.089844
133.015396	1312128.0
133.051804	25823.529297
140.420502	21346.050781
150.042007	1788538.0
150.057007	95752.226562
150.980194	24919.050781
151.026993	32636.919922
165.7771	23697.310547
173.498093	93938.992188
176.995697	238056.5
195.006195	394227.0
196.5728	21918.25
346.056	1213634.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125991
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Deoxyguanosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125991
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125991
SCANS=6380
59.078201	22422.189453
61.4911	21954.519531
62.9641	37077.71875
66.010101	31298.240234
66.528	21433.609375
78.953102	450411.8125
78.958801	13367250.0
78.9646	1784511.0
78.9674	499765.8125
96.969398	1659778.0
96.977203	168735.296875
107.036102	135908.796875
108.020103	67652.53125
108.151001	26579.410156
108.600899	25586.039062
110.478798	23694.560547
126.0308	180180.296875
133.015396	1350211.0
150.042007	1708735.0
150.056702	92789.007812
150.980499	46337.148438
151.026306	25998.279297
176.995697	218269.0
184.828201	21643.759766
195.006302	426523.8125
202.101807	252.550003
346.056091	1138755.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125992
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Deoxyguanosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125992
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125992
SCANS=6381
52.648701	30069.410156
65.2957	27895.580078
66.009903	34791.898438
67.300102	24950.220703
78.953102	517448.5
78.958801	14779150.0
78.9646	2025461.0
78.9673	534263.125
81.323097	24391.949219
96.969299	1804179.0
96.977203	184252.5
107.036102	138144.296875
108.020401	71688.84375
126.030701	156747.09375
133.015396	1505929.0
133.028107	98446.171875
150.041901	1850180.0
150.0569	105390.5
150.981094	27695.720703
151.026794	41501.0
176.995697	242179.59375
195.006302	425998.40625
320.779694	26063.769531
346.055786	1264230.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125993
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Deoxyguanosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125993
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125993
SCANS=6382
65.036697	22830.490234
66.009697	40783.328125
67.4189	25818.619141
67.825798	22240.509766
78.953003	464207.59375
78.958702	13365170.0
78.9645	1810969.0
78.9673	500961.3125
96.969299	1737817.0
96.977097	184134.296875
107.035896	129654.796875
108.019897	73186.578125
125.591202	21263.039062
126.030403	123668.5
133.015305	1275647.0
134.137497	23903.779297
150.041901	1793515.0
150.0569	105321.203125
150.980194	33544.800781
151.027405	30683.689453
176.995605	249127.5
195.006104	374846.5
230.519806	27447.589844
346.055695	1165008.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125994
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Deoxyguanosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125994
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125994
SCANS=6383
57.169201	19415.289062
66.010002	31025.539062
78.953102	384945.5
78.958801	12126900.0
78.9646	1564064.0
78.9674	446751.3125
89.367699	23495.130859
96.969398	1505990.0
96.977303	143028.0
107.036201	119485.0
108.020103	67926.703125
126.0308	96699.757812
133.015396	1265433.0
150.042099	1513713.0
150.056396	78199.132812
176.995895	181134.0
195.006195	351239.40625
202.101395	264.890015
346.056091	923187.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125995
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Deoxyguanosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125995
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125995
SCANS=6384
93.319801	43148.730469
108.492104	38761.5
114.801399	51151.660156
123.810997	49081.089844
150.043304	74330.140625
158.441498	59259.96875
173.498901	204370.40625
176.995499	211835.5
195.006302	1963657.0
202.101898	918.049988
328.046387	313056.8125
339.456207	82504.859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125996
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Deoxyguanosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125996
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125996
SCANS=6385
62.9641	11175.179688
66.010002	18663.580078
78.7659	15011.549805
78.9589	10904080.0
79.152802	13777.679688
82.041298	9144.179688
96.969398	1318244.0
107.036301	105827.898438
108.020401	100828.601562
110.098099	8828.730469
126.0308	42675.921875
133.015594	897164.5
134.018707	13850.349609
136.870499	9913.429688
150.042099	1149239.0
150.980499	29183.720703
151.0457	15355.129883
176.995804	200583.296875
195.006393	381760.3125
201.288101	26146.460938
202.873795	16139.629883
243.619995	8452.139648
346.056	1129233.0
347.059204	51523.941406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125997
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Deoxyguanosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125997
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125997
SCANS=6386
51.744999	7795.459961
63.405399	8401.839844
66.009903	24082.699219
78.765701	11997.570312
78.9589	10438610.0
79.152702	16215.820312
82.0411	16059.929688
96.969398	1375922.0
97.922302	9293.200195
104.990997	8956.30957
107.036301	103313.601562
108.020401	101441.703125
126.031197	40280.820312
133.015594	927665.3125
134.019608	13616.980469
150.042099	1146936.0
150.980103	24127.240234
151.045303	23248.519531
168.216003	9362.019531
176.058304	9974.889648
176.995804	174041.203125
195.006302	388494.40625
201.289505	15734.790039
202.872101	19079.25
251.865402	9078.820312
281.738403	8685.209961
312.341309	10101.089844
346.055786	1041859.0
347.058594	46798.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125998
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Deoxyguanosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125998
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125998
SCANS=6387
59.194599	8226.219727
66.009598	16328.419922
77.861603	8712.959961
78.766701	15332.830078
78.9589	10447190.0
79.152	11753.530273
82.144203	7741.75
96.969398	1356878.0
107.036201	91416.046875
108.020302	87734.257812
108.078201	9031.910156
126.030998	44424.230469
133.015594	840944.6875
134.018707	15870.219727
148.632507	8060.620117
150.042099	1132989.0
150.980392	22525.769531
151.045807	16803.019531
173.484802	11105.570312
176.056702	10023.139648
176.995895	185278.90625
195.006393	369393.8125
196.008606	10559.599609
201.070694	15142.110352
201.292099	15639.660156
202.869797	15254.429688
331.093903	8469.30957
346.056091	1036695.0
347.058594	43420.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006125999
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Deoxyguanosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006125999
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006125999
SCANS=6388
65.685997	9056.480469
66.009804	19026.75
78.9589	9801038.0
82.0411	11065.019531
96.969398	1227316.0
107.0364	84504.09375
107.353401	8603.379883
108.020401	91888.6875
115.812103	10484.469727
126.030998	37933.238281
133.015594	804138.375
134.019196	18128.830078
136.902405	10772.570312
150.042099	1077334.0
150.980606	24505.039062
151.045395	22479.710938
152.023499	9783.75
176.995605	173003.40625
195.006302	359894.8125
198.153793	9316.200195
201.072403	12260.259766
346.055908	1004616.0
347.058502	37442.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126000
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Deoxyguanosine monophosphate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126000
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126000
SCANS=6389
50.644501	7413.959961
53.7201	8083.140137
54.471298	8396.540039
66.009804	10337.280273
66.373703	9899.339844
68.134804	7640.410156
78.766899	13511.709961
78.9589	9175455.0
79.151901	12441.070312
82.040901	13924.509766
95.457497	8290.120117
96.483002	7506.310059
96.969398	1146217.0
102.889603	7672.560059
107.036301	95802.3125
108.020401	82025.351562
126.030899	34419.289062
133.015594	769282.3125
134.018295	10941.830078
136.170105	9630.469727
136.224396	8520.110352
150.042099	938410.125
150.980499	15896.919922
151.0457	14515.410156
176.995804	160600.296875
192.298294	8468.780273
195.006302	295710.40625
201.071899	13262.929688
201.291901	19131.689453
202.870697	18350.169922
205.6474	8199.589844
232.066101	8271.549805
263.372986	9700.44043
346.055786	930198.8125
347.058411	42289.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126001
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Deoxyguanosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126001
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126001
SCANS=6390
133.322098	6848.450195
150.041199	18052.820312
176.995804	57156.160156
195.006302	529587.6875
201.070404	13775.780273
201.289398	19145.490234
202.873993	22636.070312
303.050507	21004.140625
328.046692	94877.71875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126002
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Deoxyguanosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126002
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126002
SCANS=6391
106.287003	5342.290039
113.201698	6534.450195
126.179497	6630.220215
145.389603	7344.899902
150.042099	17656.990234
150.568207	7101.290039
162.218704	7434.97998
176.995605	58849.730469
185.654099	8358.400391
194.339005	8495.240234
195.006393	552884.8125
196.176895	7854.330078
201.291702	33081.738281
202.870697	34525.328125
303.049713	28701.779297
328.0466	73853.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126003
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Deoxyguanosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126003
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126003
SCANS=6392
108.426804	5482.0
125.801102	6732.439941
150.042099	10319.459961
163.315308	7766.72998
176.995895	53859.679688
195.006302	446289.59375
196.010895	11207.259766
201.072403	11026.580078
202.871597	13094.700195
303.053802	10743.259766
328.046509	62800.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126004
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Deoxyguanosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126004
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126004
SCANS=6393
106.200699	4928.930176
112.607803	5243.399902
112.906303	6246.990234
122.192703	5577.990234
150.041107	10349.759766
173.485001	10740.219727
176.995895	40280.53125
195.006393	363665.1875
201.071396	16167.290039
201.289093	14261.05957
202.871994	13803.480469
237.857697	8224.0
303.049194	19055.130859
328.046112	48669.800781
351.63089	8362.80957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126005
PEPMASS=346.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Deoxyguanosine monophosphate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)[nH]c(=N)nc2O
INCHI=InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126005
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126005
SCANS=6394
99.287903	5734.629883
121.050697	6480.990234
125.716202	6725.470215
128.100098	6653.040039
149.471405	7678.359863
157.4496	6762.819824
176.996094	33694.78125
195.006393	318804.40625
201.286697	20312.089844
202.876907	22080.449219
303.049011	15314.299805
328.0466	51539.0
347.065704	10009.889648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126006
PEPMASS=502.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amygdalin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
INCHIAUX=XUCIJNAGGSZNQT-JHSLDZJXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126006
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126006
SCANS=6395
55.0187	508122.40625
57.034302	368992.40625
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006126007
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END IONS

BEGIN IONS
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PI=PI
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SPECTRUMID=CCMSLIB00006126008
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
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PI=PI
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INCHIAUX=XUCIJNAGGSZNQT-JHSLDZJXSA-N
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SPECTRUMID=CCMSLIB00006126009
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126009
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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SPECTRUMID=CCMSLIB00006126010
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126010
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
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PI=PI
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SPECTRUMID=CCMSLIB00006126011
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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139.0401	278078.09375
141.018997	236604.296875
143.035004	2164913.0
149.045502	564018.625
153.517593	126012.398438
155.035202	152100.40625
159.029907	407496.3125
161.045593	5095524.0
167.034805	206601.40625
175.039795	315227.5
179.056107	5480633.0
188.056595	540506.125
189.057495	177596.703125
201.289505	351381.6875
202.873505	296262.6875
203.055496	249837.703125
221.066498	3199715.0
222.073593	134591.796875
233.066895	159869.296875
245.066696	700784.875
258.186493	136419.296875
263.077301	1700801.0
294.099609	417297.59375
305.088409	149869.796875
323.098602	26142440.0
324.102203	1263782.0
421.889313	180345.703125
456.151306	7652899.0
457.155304	496702.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126013
PEPMASS=516.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amygdalin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
INCHIAUX=XUCIJNAGGSZNQT-JHSLDZJXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126013
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126013
SCANS=6402
55.0187	318955.09375
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87.008698	517524.90625
88.624702	125537.296875
89.0243	13047910.0
95.013603	468999.09375
97.029198	1298009.0
99.008499	409372.3125
101.0243	9475420.0
111.008904	512215.90625
113.0159	271324.1875
113.024399	5082662.0
119.034798	5251561.0
125.014702	241318.40625
125.024399	3866058.0
131.036102	1961499.0
139.040497	235814.0
141.019196	216427.0
143.034897	1760688.0
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159.030197	353691.8125
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167.0345	159088.0
175.042007	257573.0
179.056	3653994.0
188.056107	401135.0
189.055206	188578.203125
201.071304	184049.40625
201.290298	360812.40625
202.871902	311632.5
203.056107	205197.59375
221.066605	2433849.0
245.066299	758366.8125
263.077393	1461829.0
294.097198	191982.203125
323.098511	20170460.0
324.102112	744343.1875
385.359192	154087.0
421.851288	177119.59375
456.151001	5807450.0
456.223785	314648.5
457.155701	425591.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126014
PEPMASS=516.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amygdalin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
INCHIAUX=XUCIJNAGGSZNQT-JHSLDZJXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126014
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126014
SCANS=6403
55.018799	122324.703125
57.034401	112216.296875
57.975498	1471162.0
58.284401	95984.390625
59.013699	7300692.0
59.9715	173691.203125
69.034401	317183.3125
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73.029404	916162.875
81.034401	260842.5
83.013603	407986.3125
84.487	96831.007812
85.029297	1274352.0
87.008499	249530.796875
89.0243	7331902.0
90.027702	121478.5
94.322197	92927.09375
94.328697	104334.898438
95.013603	269588.90625
97.029297	702180.625
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101.0243	5456212.0
111.008904	227762.0
113.024399	3008447.0
119.034897	3194217.0
125.024399	2259392.0
127.079498	112620.101562
131.036102	1137406.0
139.040298	149826.703125
141.019302	148133.5
143.034698	740305.3125
149.045807	157222.40625
159.0298	128778.601562
161.045593	2593918.0
161.060898	86663.882812
167.035294	149141.5
173.482697	293609.90625
175.040604	130743.203125
179.056107	2255698.0
188.056396	118194.296875
201.071198	182800.296875
201.286407	137635.203125
202.875702	204233.09375
203.056702	212887.703125
221.066498	1377975.0
245.066406	398433.3125
263.077087	806736.125
290.704895	97765.53125
294.098297	157981.796875
323.098511	11413790.0
324.102386	471354.6875
421.823914	136575.5
456.151001	3306631.0
456.223206	176852.40625
457.153687	236977.0
507.846191	98565.648438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126015
PEPMASS=516.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amygdalin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
INCHIAUX=XUCIJNAGGSZNQT-JHSLDZJXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126015
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126015
SCANS=6404
51.661701	65868.007812
55.0187	88568.148438
57.975601	875680.3125
59.013699	2551035.0
69.034401	107373.5
71.013702	1968468.0
73.029404	345213.59375
81.034401	106556.898438
83.013802	221317.203125
85.029297	476473.09375
87.008698	114380.296875
89.0243	2968006.0
95.013397	89978.5
96.909599	75414.71875
97.028999	251727.90625
101.0243	2052662.0
113.024399	1046755.0
119.034897	1102330.0
125.024399	959824.8125
131.036606	382201.0
143.034897	302967.09375
145.0513	79329.296875
149.045303	136054.59375
155.205994	77151.273438
155.220795	79489.53125
161.045593	946670.125
173.483307	239470.296875
179.056107	1002847.0
221.066498	610585.8125
235.884598	83051.921875
245.065704	207218.09375
263.077515	347740.59375
270.373413	82129.773438
323.098511	4683815.0
324.102997	219611.0
456.151215	1566487.0
457.153992	132669.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126016
PEPMASS=267.983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amaranth - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
INCHIAUX=WLDHEUZGFKACJH-UHFFFAOYSA-K
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126016
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126016
SCANS=6405
59.556999	9794.900391
62.659	10498.740234
63.962601	25719.480469
71.240997	10453.870117
78.597198	11399.820312
79.9571	859068.8125
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103.974701	11613.280273
114.034897	25293.449219
115.042503	33386.839844
119.929604	11604.620117
130.042099	183676.296875
131.036896	14111.070312
136.476807	83350.882812
140.050293	80985.84375
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142.974792	27618.109375
143.033997	43023.230469
143.049698	15135.879883
143.478806	16156.549805
145.029907	21420.330078
150.474106	32260.179688
150.977707	12438.509766
155.988495	102829.203125
157.053101	37100.230469
157.475601	159052.5
157.979202	150601.5
158.024994	30120.240234
158.037704	40365.378906
158.061005	44570.128906
159.032303	36188.730469
172.040695	19242.660156
180.983795	40964.640625
192.995605	18726.990234
194.004105	341550.0
195.003799	16427.429688
205.989899	328334.3125
206.005203	415101.0
206.999298	286570.40625
207.030106	21521.039062
208.004105	21484.609375
208.990997	15350.759766
209.999695	22957.470703
220.006302	15079.610352
221.015198	823842.6875
221.984299	60040.078125
221.999893	101114.398438
222.022507	301162.8125
222.994797	169503.796875
223.024796	26335.919922
226.998795	19130.189453
228.004807	842493.8125
228.506104	199358.5
233.986496	296375.59375
234.991699	39687.488281
236.003296	27975.359375
237.994507	32646.380859
251.996094	13680.379883
257.117798	12869.280273
258.979492	33540.53125
267.983307	2230821.0
268.484711	509373.40625
273.962402	24766.279297
301.956604	30870.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126017
PEPMASS=267.983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amaranth - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
INCHIAUX=WLDHEUZGFKACJH-UHFFFAOYSA-K
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126017
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126017
SCANS=6406
54.133701	13161.540039
57.891102	11471.509766
63.962399	30407.740234
74.209702	11903.629883
79.957199	905439.875
79.962997	111284.101562
79.965797	38809.820312
80.964996	149134.796875
80.970703	20317.589844
101.238098	11678.849609
101.246201	14308.230469
109.263603	10731.599609
114.035103	23064.330078
115.043098	22237.039062
130.042206	162891.0
135.763	12121.129883
136.477005	95381.296875
140.050705	94400.53125
142.029694	524195.8125
142.043198	43935.070312
142.974701	37334.238281
143.034607	57971.300781
143.050598	25745.480469
143.478302	27090.580078
144.044205	12334.799805
145.030197	25828.089844
150.474792	23736.390625
155.988403	139788.09375
157.053406	37968.289062
157.4758	182327.0
157.979507	192401.40625
158.024994	24595.470703
158.037796	48838.941406
158.060699	50192.960938
159.0327	27780.960938
160.039993	16034.959961
172.040802	16025.44043
180.984604	27186.689453
192.997894	24379.630859
194.004196	330608.1875
195.003006	12799.389648
205.990097	358081.1875
206.005493	429248.5
206.999405	300569.8125
207.027206	21622.779297
207.031693	12682.910156
210.000198	16737.199219
221.015305	883733.8125
221.983994	61475.261719
221.999802	135612.40625
222.022705	322554.1875
222.066299	11566.049805
222.994797	182637.796875
223.022797	26168.169922
223.998703	28015.599609
226.997192	32326.550781
228.005005	914239.875
228.506393	199451.90625
233.986603	285443.6875
234.990997	43456.199219
236.001907	36086.890625
237.993896	27890.369141
240.802094	13243.719727
258.980194	18170.900391
267.98349	2413062.0
268.484802	640490.125
268.98291	17988.619141
301.958405	25812.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126018
PEPMASS=267.983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amaranth - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
INCHIAUX=WLDHEUZGFKACJH-UHFFFAOYSA-K
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126018
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126018
SCANS=6407
63.962399	29151.949219
65.048302	11050.25
68.806702	14176.360352
70.765198	13191.179688
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79.2276	11768.490234
79.957199	900203.1875
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88.416298	13643.589844
114.035698	20810.390625
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130.042206	187789.203125
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140.050598	75210.726562
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142.043106	39988.480469
142.974701	37917.328125
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155.988495	129851.398438
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158.060593	41896.28125
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159.033203	16027.799805
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194.004196	367142.6875
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205.990097	361814.1875
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228.004898	849422.3125
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233.986801	303250.8125
234.992203	54877.449219
236.001907	30934.390625
237.995193	28875.380859
251.997192	13837.990234
258.979706	26267.320312
267.98349	2333850.0
268.484894	553109.625
268.98349	18977.160156
273.962006	16753.300781
301.958893	29201.310547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126019
PEPMASS=267.983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amaranth - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
INCHIAUX=WLDHEUZGFKACJH-UHFFFAOYSA-K
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126019
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126019
SCANS=6408
51.9678	13785.080078
63.962502	22197.869141
73.009201	14049.55957
75.069199	15328.150391
79.9571	856357.0
79.962997	107844.0
80.964897	122709.898438
114.034203	13887.790039
115.042801	37831.179688
121.977501	15192.030273
130.042206	139380.296875
131.037704	19060.970703
136.476593	75084.0
140.050507	74935.320312
142.029602	453374.1875
142.043198	33932.949219
142.974594	42702.550781
143.033707	44005.441406
143.050293	28685.539062
145.030197	16539.880859
150.473999	35242.128906
155.988495	104350.203125
157.052902	47315.738281
157.475601	151006.703125
157.979507	156430.09375
158.025299	18985.320312
158.037598	49609.011719
158.060699	48449.050781
158.479599	18387.039062
159.033096	25709.580078
180.983902	20237.970703
192.997498	23995.439453
194.004196	361308.1875
195.005096	15238.089844
205.9897	325057.59375
206.005203	452346.6875
206.999695	283637.8125
207.026993	27822.300781
208.002808	21658.929688
221.015198	763905.8125
221.981796	33275.261719
221.999405	141951.59375
222.022598	302763.5
222.994995	152935.09375
223.023193	27241.580078
223.999695	25352.890625
226.995895	46937.078125
228.004807	842761.625
228.506104	205854.09375
233.986603	276719.90625
234.993607	29988.060547
236.003494	27585.330078
237.994797	35965.441406
258.97821	33649.128906
267.983398	2355271.0
268.484711	607847.125
273.962006	24112.099609
301.955688	43383.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126020
PEPMASS=267.983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amaranth - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
INCHIAUX=WLDHEUZGFKACJH-UHFFFAOYSA-K
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126020
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126020
SCANS=6409
63.962399	17496.839844
66.402298	15734.259766
76.615799	16266.610352
78.868797	16360.629883
79.957199	912846.375
79.963097	122661.398438
80.965103	110628.898438
114.034698	22994.740234
115.042702	29032.310547
129.802597	15485.540039
130.042297	157362.59375
136.476807	88630.953125
136.978897	22474.029297
140.050705	72074.382812
142.029694	484370.5
142.043304	38502.21875
142.975006	20796.369141
143.034195	50574.550781
143.050201	34187.179688
145.030197	18750.460938
150.475601	24078.480469
155.988693	136262.40625
157.053207	44501.980469
157.4758	134006.203125
157.979507	154171.703125
158.024399	27746.119141
158.037598	54875.03125
158.061401	44448.089844
158.480698	35634.398438
159.033203	26951.429688
180.984299	28828.419922
194.004303	316811.40625
195.003906	15673.19043
205.990005	346888.5
206.005402	442898.8125
206.999496	276894.59375
207.024002	25762.630859
207.030197	13896.950195
208.003906	25757.710938
210.000107	22774.519531
220.009201	21446.519531
221.015305	818301.375
221.9841	57400.628906
222.0	109867.398438
222.022507	306430.3125
222.994904	187652.09375
223.025894	28718.929688
226.998398	20556.730469
228.004898	868593.625
228.506195	176078.703125
232.046494	16881.640625
233.986801	244018.5
234.991394	47887.148438
237.993896	22585.560547
267.983612	2314584.0
268.484711	602108.3125
301.95871	34119.710938
508.098206	15924.30957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126021
PEPMASS=267.983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amaranth - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
INCHIAUX=WLDHEUZGFKACJH-UHFFFAOYSA-K
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126021
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126021
SCANS=6410
79.958702	44529.859375
83.717697	13691.589844
87.190697	13861.330078
94.114502	13882.820312
102.017303	16006.019531
105.117302	16026.290039
136.246704	15717.75
143.049805	44063.828125
150.474594	29848.669922
157.475693	169089.5
157.979599	379724.8125
158.481506	23001.990234
173.4953	32631.880859
202.101501	480.579987
204.996094	16083.05957
206.004593	275064.59375
206.999695	428091.0
208.001907	48745.671875
214.001907	56269.78125
214.503799	16915.210938
218.999893	40286.679688
220.006805	41638.949219
221.015305	1176773.0
222.000702	150299.796875
222.022705	787913.6875
222.049194	29284.880859
222.994705	283006.09375
223.025894	77299.992188
226.996796	168511.09375
227.498596	56099.878906
228.004898	9331113.0
228.0327	319387.40625
228.044601	240965.203125
228.506302	2220018.0
228.533798	80668.601562
228.5457	67806.046875
233.986694	854991.375
234.991501	165959.5
236.001907	59835.660156
237.993393	37252.488281
250.989105	55409.871094
258.977905	396010.40625
259.479309	102558.101562
300.948792	22048.380859
301.955811	155216.59375
302.962891	35411.070312
314.951599	94276.546875
315.958405	65566.929688
376.051392	22458.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126022
PEPMASS=267.983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amaranth - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
INCHIAUX=WLDHEUZGFKACJH-UHFFFAOYSA-K
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126022
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126022
SCANS=6411
79.112801	14907.650391
79.958603	51251.890625
105.349403	13777.019531
106.420998	14478.589844
140.0513	20718.810547
143.050598	48298.339844
150.475296	17949.990234
157.4758	140984.296875
157.979599	322358.40625
158.481003	43846.699219
172.587601	15283.669922
202.101303	460.559998
204.996704	32374.240234
206.004501	229317.796875
206.999695	416059.6875
208.003204	21597.429688
214.001999	72055.84375
219.000793	31712.009766
220.007401	45016.96875
221.015305	1092394.0
222.001999	122354.796875
222.022705	791879.875
222.049393	29017.410156
222.994598	275171.59375
223.024994	67646.5
223.998993	18723.519531
226.996994	170012.203125
227.499893	42586.488281
228.004898	9054393.0
228.0327	300637.90625
228.0448	237637.40625
228.506302	2109737.0
228.546494	70372.351562
233.986603	806123.1875
234.991592	128776.101562
236.001297	76565.453125
237.995407	20544.169922
250.989197	62992.238281
251.014893	15862.929688
258.978088	386289.40625
259.479401	111482.296875
300.949493	17870.240234
301.956207	140740.0
302.963013	43998.960938
314.951813	97862.03125
315.95929	74371.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126023
PEPMASS=267.983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amaranth - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
INCHIAUX=WLDHEUZGFKACJH-UHFFFAOYSA-K
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126023
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126023
SCANS=6412
71.298401	15513.620117
72.002403	16437.5
79.958603	51188.851562
85.216003	15483.129883
88.050003	15253.490234
103.622704	18132.730469
143.050095	51958.351562
150.474899	19770.679688
157.475693	130507.796875
157.979599	378438.59375
158.481094	55535.0
202.102097	542.01001
204.996796	27037.779297
206.004501	224981.09375
206.999695	375637.5
208.002899	24971.259766
214.001999	87342.703125
220.007401	59415.570312
221.015305	1180016.0
222.001907	127158.203125
222.022797	801787.8125
222.994598	276748.09375
223.025299	69265.90625
223.997803	38887.671875
226.996994	177857.40625
227.498703	48771.410156
228.004898	8821446.0
228.032806	297627.59375
228.044693	231518.796875
228.506302	2164352.0
228.5457	67966.71875
233.986694	836678.8125
234.992004	128026.101562
236.001602	52827.558594
237.995499	26227.759766
250.990204	48472.460938
258.977997	351647.1875
259.479309	85954.851562
300.950012	26192.789062
301.956299	150932.90625
302.963287	40814.820312
314.951508	87225.210938
315.958099	70279.109375
379.722992	14877.259766
486.11441	15771.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126024
PEPMASS=267.983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amaranth - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
INCHIAUX=WLDHEUZGFKACJH-UHFFFAOYSA-K
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126024
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126024
SCANS=6413
79.958603	43675.761719
80.966103	16101.769531
143.049698	52204.789062
150.474899	33965.679688
157.475906	163775.0
157.979599	391177.09375
158.481003	52469.230469
173.498001	45191.070312
175.174301	16534.259766
202.102097	497.399994
204.995605	21830.730469
206.004395	253904.796875
206.999695	403184.59375
208.003601	29018.490234
214.001999	84866.476562
218.999298	29067.240234
220.007904	49179.378906
221.015198	1143868.0
222.000595	147892.5
222.022705	797811.875
222.049301	32901.390625
222.994598	300431.1875
223.025406	76110.546875
223.998306	31727.460938
226.996994	193498.59375
227.499207	74811.65625
228.004807	9266334.0
228.0327	315989.09375
228.044693	249255.796875
228.506195	2157010.0
228.533798	83805.296875
228.545303	56670.121094
233.986603	835179.3125
234.991898	133839.09375
236.001907	54522.070312
237.993393	24959.279297
250.989197	64265.589844
258.977997	390835.90625
259.479401	116532.101562
300.94809	20232.220703
301.956512	178397.296875
302.962097	46548.929688
314.951691	121864.796875
315.959106	65534.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126025
PEPMASS=267.983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amaranth - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
INCHIAUX=WLDHEUZGFKACJH-UHFFFAOYSA-K
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126025
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126025
SCANS=6414
79.958298	48868.289062
136.478699	16989.109375
143.050003	46282.910156
150.474503	20820.859375
157.475693	146890.90625
157.979507	362400.6875
158.481094	28108.560547
202.101395	512.450012
204.996796	18903.070312
206.004501	245330.203125
206.999603	358956.6875
208.002701	25636.400391
214.001907	82613.34375
219.000305	29792.0
220.007904	41014.980469
221.015198	1134217.0
222.000198	157621.0
222.022705	766800.8125
222.994705	293630.3125
223.025406	53085.488281
223.998398	38047.128906
226.997192	199688.90625
227.498596	52724.480469
228.004807	9145200.0
228.032593	310036.5
228.044693	236200.40625
228.506195	2245903.0
228.533905	87887.90625
228.545395	60873.898438
233.986603	850143.125
234.991394	138255.703125
236.002197	72180.882812
237.993896	18255.380859
250.989502	56018.398438
258.977997	474344.90625
259.479401	86808.65625
301.956299	166741.796875
302.963287	37496.519531
314.951111	111858.398438
315.958801	82737.070312
322.608185	20076.929688
323.903198	17394.519531
460.347412	15771.360352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126026
PEPMASS=267.983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amaranth - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
INCHIAUX=WLDHEUZGFKACJH-UHFFFAOYSA-K
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126026
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126026
SCANS=6415
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173.482605	16341.540039
180.983902	57526.539062
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222.022293	481513.40625
222.9944	246090.09375
223.026199	29380.369141
223.998596	25876.130859
226.996704	35412.320312
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228.004807	1634344.0
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234.991501	65403.910156
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237.994202	51724.710938
250.991394	12074.570312
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259.478699	9612.089844
267.983398	3460038.0
268.484985	834876.375
268.518097	13555.269531
268.982788	129422.703125
273.961304	42477.101562
301.95639	69410.773438
314.952301	12886.700195
315.958313	31632.619141
421.077087	18948.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126027
PEPMASS=267.983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amaranth - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
INCHIAUX=WLDHEUZGFKACJH-UHFFFAOYSA-K
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126027
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126027
SCANS=6416
59.436798	7349.629883
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102.033897	7496.02002
114.034897	20785.429688
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127.042099	10390.790039
130.042404	192344.703125
136.476807	87433.109375
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140.050293	109838.296875
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141.052795	9119.44043
142.029694	595451.5
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218.997803	17573.130859
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250.989807	12390.900391
251.996506	16613.880859
258.979004	42171.238281
267.983398	3413711.0
268.484802	787552.1875
268.982788	135396.296875
273.96109	52580.53125
301.955994	88334.953125
302.957794	14365.0
314.952515	16873.179688
315.916412	8299.089844
315.957886	35021.230469
421.091003	12751.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126028
PEPMASS=267.983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amaranth - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
INCHIAUX=WLDHEUZGFKACJH-UHFFFAOYSA-K
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126028
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126028
SCANS=6417
52.5317	7722.410156
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223.998795	30804.519531
226.996994	51997.691406
227.5	18969.349609
228.0047	1564217.0
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229.004807	22414.509766
233.986496	482900.40625
234.991394	63556.941406
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237.994202	51472.0
248.2155	9986.320312
250.991302	17335.089844
251.997101	17359.060547
258.978302	50896.328125
259.477203	11769.530273
267.983398	3583774.0
268.484711	920864.8125
268.519806	15998.44043
268.982788	168525.703125
273.960907	37555.628906
301.956299	87567.078125
302.962189	11233.129883
315.959595	30488.779297
421.106995	9606.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126029
PEPMASS=267.983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amaranth - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
INCHIAUX=WLDHEUZGFKACJH-UHFFFAOYSA-K
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126029
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126029
SCANS=6418
63.962299	24385.839844
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228.0047	1566303.0
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229.003906	32958.460938
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234.991592	65415.171875
236.001999	30317.220703
237.994095	37260.851562
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258.978485	42837.359375
267.983398	3282481.0
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273.961212	43983.398438
301.956085	80948.539062
302.959686	12240.040039
314.954712	11649.379883
315.959106	30531.859375
330.310394	11033.179688
421.012604	12889.150391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126030
PEPMASS=267.983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amaranth - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
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INCHIAUX=WLDHEUZGFKACJH-UHFFFAOYSA-K
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126030
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126030
SCANS=6419
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236.002594	34292.179688
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258.978912	29193.640625
267.983307	2381160.0
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315.959015	22286.390625
420.995911	17288.050781
470.671997	9506.709961
483.579712	9422.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126031
PEPMASS=267.983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amaranth - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
INCHIAUX=WLDHEUZGFKACJH-UHFFFAOYSA-K
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126031
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126031
SCANS=6420
68.959801	8034.939941
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157.979904	350047.1875
158.4814	40751.910156
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222.500793	13577.620117
222.994598	327222.5
223.025497	75633.773438
223.998001	25020.419922
226.997101	221056.40625
227.499405	82105.953125
228.0047	11036230.0
228.505905	2460233.0
229.003494	276566.8125
233.986496	962037.1875
234.991394	152063.296875
236.001694	82359.742188
237.994095	23035.939453
250.989105	76167.976562
258.977905	511477.90625
259.479706	107717.296875
259.975098	11763.610352
300.948212	23699.349609
301.955811	177430.703125
302.961609	49875.089844
314.951385	104430.5
315.959015	63275.988281
345.952911	10053.509766
376.050201	13378.950195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126032
PEPMASS=267.983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amaranth - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
INCHIAUX=WLDHEUZGFKACJH-UHFFFAOYSA-K
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126032
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126032
SCANS=6421
79.958199	20644.830078
134.506104	9414.120117
139.769302	8220.469727
140.050598	13931.030273
143.0504	54213.53125
144.053497	8336.089844
150.473801	28092.669922
157.475998	154390.296875
157.979797	360519.6875
158.481003	43278.921875
173.486099	15330.879883
201.071106	16716.609375
201.285599	24746.310547
202.8759	28352.060547
204.996201	28043.910156
206.004196	231382.703125
206.999893	377362.09375
208.002594	36227.160156
208.994507	12055.790039
214.001999	80770.84375
214.503693	25134.550781
218.999893	40612.699219
219.501099	16594.160156
220.007401	58966.179688
220.994797	41205.730469
221.015106	1158023.0
221.998901	117075.601562
222.0224	827688.1875
222.500397	13353.30957
222.994507	307481.40625
223.025696	64041.191406
223.997696	35139.589844
226.996994	208237.59375
227.054001	16065.469727
227.498596	65638.726562
228.0047	10168230.0
228.505997	2400685.0
228.960693	20840.400391
229.003693	234056.09375
233.986496	866256.3125
234.991302	148768.296875
236.001694	77637.976562
236.503494	13702.919922
237.993698	22531.070312
250.989395	62867.800781
258.977814	474589.59375
259.479309	96997.453125
259.977386	17671.119141
300.94809	22840.640625
301.955902	169548.5
302.961212	36940.351562
310.861786	9699.070312
314.951508	97978.703125
315.958588	64104.738281
376.044189	11778.19043
421.858185	17514.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126033
PEPMASS=267.983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amaranth - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(ccc2S(=O)(=O)[O-])N=Nc3c4ccc(cc4cc(c3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
INCHI=InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
INCHIAUX=WLDHEUZGFKACJH-UHFFFAOYSA-K
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126033
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126033
SCANS=6422
79.957901	13664.929688
91.0149	8698.730469
94.2966	8576.389648
143.050095	14993.910156
150.474594	9877.330078
157.475906	69577.671875
157.9664	14358.070312
157.979599	164898.296875
158.480804	18023.0
201.072098	11296.360352
201.292007	29966.519531
202.425797	8651.519531
202.8703	26528.679688
206.004395	103461.601562
206.999893	196376.90625
208.003799	23385.279297
214.002106	25470.939453
219.0	13298.209961
220.007202	19820.689453
221.015198	526021.375
221.999207	56686.148438
222.022507	386417.0
222.994507	134196.0
223.025497	35589.160156
226.997101	89217.101562
227.498901	25812.900391
228.004807	5035138.0
228.506195	1187220.0
229.004196	141855.0
233.986603	438293.8125
234.991302	67646.773438
236.001907	40372.488281
237.995193	16115.280273
250.989899	29278.160156
254.565598	9746.519531
258.947388	11067.30957
258.97821	204043.203125
259.479614	62823.648438
300.116791	9292.269531
301.956207	76166.15625
302.96109	18385.380859
314.951508	51011.199219
315.958008	24820.230469
316.312012	8613.480469
521.73291	8851.219727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126034
PEPMASS=209.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-L-rhamnopyranose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O
INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1
INCHIAUX=SHZGCJCMOBCMKK-HGVZOGFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126034
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126034
SCANS=6423
57.034901	4281.169922
59.013599	212850.296875
59.017399	38273.089844
61.988499	3638.77002
64.039101	3898.040039
71.013603	28936.410156
73.029198	16844.439453
85.029198	18150.400391
89.024101	25794.689453
101.024101	20042.050781
103.039902	15830.589844
103.494797	3333.73999
119.035202	8190.629883
127.040398	5736.580078
145.051193	4388.089844
160.292007	3555.01001
163.061798	8755.80957
209.148499	4125.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126035
PEPMASS=209.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-L-rhamnopyranose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O
INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1
INCHIAUX=SHZGCJCMOBCMKK-HGVZOGFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126035
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126035
SCANS=6424
51.360699	3408.860107
55.909199	3376.179932
59.013599	190255.203125
59.017399	36735.460938
71.013603	33281.421875
71.018402	4715.049805
71.881401	3855.679932
73.029297	15895.860352
74.089302	4001.469971
85.029297	18703.970703
89.0242	21884.189453
101.0242	15540.5
103.039803	12326.349609
119.035599	7243.580078
120.356102	3586.300049
163.061295	12674.639648
179.247192	4102.399902
202.101105	236.130005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126036
PEPMASS=209.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-L-rhamnopyranose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O
INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1
INCHIAUX=SHZGCJCMOBCMKK-HGVZOGFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126036
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126036
SCANS=6425
59.013599	198511.296875
59.017399	42036.421875
61.9883	4254.810059
66.406197	4083.959961
68.3367	3356.580078
71.013603	33695.730469
71.018303	5125.700195
73.029198	14557.730469
75.9496	3571.300049
76.584396	3481.76001
77.766197	3456.139893
85.029198	18459.060547
89.024101	27717.259766
100.788002	3549.129883
101.0242	21115.980469
101.031303	5693.740234
103.039803	15653.509766
119.034798	6161.5
127.040398	5012.540039
130.983902	3418.350098
130.999893	3807.110107
145.051407	5400.040039
163.060898	12649.269531
169.249603	3593.27002
173.497299	5311.950195
202.101303	241.259995
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126037
PEPMASS=209.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-L-rhamnopyranose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O
INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1
INCHIAUX=SHZGCJCMOBCMKK-HGVZOGFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126037
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126037
SCANS=6426
59.013599	180683.796875
59.017399	35338.699219
61.988201	5615.0
71.013603	26546.070312
73.029198	14894.0
85.029198	14354.129883
89.024101	22134.460938
101.024101	18737.869141
103.040298	11292.730469
114.581596	3783.76001
119.035103	9381.950195
163.061798	8573.349609
202.1017	232.130005
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126038
PEPMASS=209.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-L-rhamnopyranose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O
INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1
INCHIAUX=SHZGCJCMOBCMKK-HGVZOGFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126038
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126038
SCANS=6427
51.312698	3303.27002
59.013599	192117.59375
59.017399	37361.300781
59.019299	7283.459961
71.013603	32047.830078
73.029198	14161.120117
84.5979	4703.669922
85.029198	13806.429688
89.024101	20410.160156
89.940102	3148.320068
101.024101	13663.240234
103.040001	12873.919922
119.035202	4148.759766
163.061203	13519.19043
179.303802	3565.040039
188.246902	4018.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126039
PEPMASS=163.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-L-rhamnopyranose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O
INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1
INCHIAUX=SHZGCJCMOBCMKK-HGVZOGFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126039
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126039
SCANS=6428
52.071999	49501.539062
57.034401	82566.132812
58.0061	46997.730469
59.013699	9718955.0
71.013603	506161.40625
73.029297	323139.5
85.029297	435925.3125
89.024399	297620.0
101.0242	111014.796875
103.039803	136312.0
118.992699	80965.65625
127.040802	57661.621094
201.070999	75393.890625
201.287598	139963.0
202.873703	90462.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126040
PEPMASS=163.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-L-rhamnopyranose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O
INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1
INCHIAUX=SHZGCJCMOBCMKK-HGVZOGFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126040
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126040
SCANS=6429
55.018501	78521.34375
56.997898	74613.742188
57.034401	103579.601562
59.0135	10253420.0
59.018902	382005.1875
67.726799	49721.300781
71.013496	595751.3125
72.623001	58671.101562
73.029099	368181.6875
83.013199	65443.898438
85.029099	392374.40625
89.024002	343365.8125
91.321602	50325.179688
101.024101	88812.226562
103.039703	116353.101562
118.992897	103759.296875
142.336502	56469.621094
170.633301	55406.570312
173.486099	72996.75
201.072006	95866.609375
201.291794	119876.898438
202.870499	125506.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126041
PEPMASS=163.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-L-rhamnopyranose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O
INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1
INCHIAUX=SHZGCJCMOBCMKK-HGVZOGFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126041
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126041
SCANS=6430
55.018501	76689.273438
57.034199	118624.398438
59.0135	10142480.0
60.191101	47804.910156
71.013496	560982.875
73.029198	349493.8125
85.029099	446947.8125
88.055	55200.171875
89.024101	315559.5
101.023903	101607.296875
103.039597	73251.34375
118.992599	100605.601562
129.938095	59345.058594
183.648605	45480.171875
201.072205	56055.179688
201.290497	119392.601562
202.871704	113257.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126042
PEPMASS=163.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-L-rhamnopyranose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O
INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1
INCHIAUX=SHZGCJCMOBCMKK-HGVZOGFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126042
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126042
SCANS=6431
50.5536	39963.28125
55.018902	73946.257812
57.034401	102008.5
59.013699	10691660.0
66.970398	43212.371094
71.013702	520441.90625
73.029297	354974.3125
83.258301	43491.820312
85.029297	457640.90625
89.0243	386008.8125
101.024101	98750.078125
103.039803	130839.203125
104.776199	43046.378906
118.992104	69398.367188
138.072693	46417.46875
201.071198	101604.898438
201.289795	78952.132812
202.871704	78349.976562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126043
PEPMASS=163.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-L-rhamnopyranose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O
INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1
INCHIAUX=SHZGCJCMOBCMKK-HGVZOGFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126043
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126043
SCANS=6432
55.427601	47878.859375
56.998001	77072.34375
57.034401	83022.09375
58.6353	46253.929688
59.0135	10881920.0
71.013496	559809.6875
72.634903	53382.421875
73.029198	440455.8125
85.029099	533555.875
87.583504	61407.601562
89.019096	45138.019531
89.024101	349321.0
92.011703	61716.070312
101.023804	90974.5625
103.039597	132475.40625
118.992302	87165.3125
123.776604	48854.980469
201.070496	96814.71875
202.871506	54773.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126044
PEPMASS=163.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-L-rhamnopyranose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O
INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1
INCHIAUX=SHZGCJCMOBCMKK-HGVZOGFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126044
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126044
SCANS=6433
59.0135	688817.125
61.252102	48001.371094
71.013397	174600.203125
73.029099	236057.296875
85.029198	70116.882812
89.024101	529673.125
101.024002	433522.09375
101.170197	51814.550781
103.039803	446142.59375
118.992302	73656.007812
119.034401	201849.296875
126.477898	54156.410156
127.040398	72067.953125
143.788406	51841.230469
145.0504	356842.0
173.504105	61470.820312
201.070908	91431.4375
201.288895	172993.203125
202.873306	194567.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126045
PEPMASS=160.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=.alpha.-Aminoadipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126045
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126045
SCANS=6434
52.019001	12568.929688
53.506001	3156.439941
58.345299	3640.590088
59.013599	59842.238281
59.0173	9495.709961
66.034897	8235.110352
68.050301	35759.769531
68.054802	8051.649902
68.995598	6049.77002
70.029701	10578.379883
70.066101	17218.210938
71.013802	9029.269531
72.009201	5667.640137
81.034698	4001.040039
96.045303	182766.203125
96.053101	16932.259766
98.060898	982200.625
98.068901	93436.421875
98.072403	35524.339844
99.044899	31590.140625
114.055901	90852.90625
114.065598	5571.27002
115.039299	3321.75
116.071503	3227690.0
116.081802	233285.90625
116.086098	107172.101562
142.050797	2941290.0
142.064606	161791.40625
142.070206	97345.039062
143.034805	17028.910156
147.0896	3948.719971
160.061401	3657619.0
160.077896	176038.59375
160.084702	116134.203125
170.743698	3798.570068
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126046
PEPMASS=160.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=.alpha.-Aminoadipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126046
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126046
SCANS=6435
59.013901	64038.78125
60.498501	40206.539062
68.050598	85405.242188
70.066299	51761.089844
96.045403	238264.0
98.060898	1787470.0
98.069	167025.40625
99.045403	46432.378906
114.056099	167799.40625
116.071503	6422071.0
116.081902	431718.0
116.085999	215824.0
122.1511	42751.140625
130.026794	39328.0
142.050797	5806418.0
142.064697	320141.3125
142.070206	198928.90625
160.061493	7095623.0
160.077896	334715.40625
160.084702	222438.40625
173.519608	86275.15625
190.863403	40683.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126047
PEPMASS=160.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=.alpha.-Aminoadipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126047
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126047
SCANS=6436
50.450699	41945.261719
59.013901	45161.050781
96.045197	120115.5
98.060898	1048553.0
98.068604	92048.789062
114.056503	75793.671875
116.071503	3584816.0
116.081802	262530.0
116.086403	112721.0
142.050797	3403504.0
143.035095	43758.410156
160.061401	4341164.0
160.084702	162089.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126048
PEPMASS=160.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=.alpha.-Aminoadipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126048
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126048
SCANS=6437
55.360298	29934.240234
66.318604	28560.160156
68.683098	31506.869141
78.521896	33214.820312
94.476402	31301.789062
96.045898	70547.546875
98.060898	384574.8125
98.068802	69139.132812
114.056503	48249.949219
116.071602	1294942.0
120.600403	29054.5
142.050903	1264663.0
160.061493	1418983.0
190.401993	27457.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126049
PEPMASS=160.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=.alpha.-Aminoadipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126049
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126049
SCANS=6438
68.995796	15835.580078
76.337196	9480.929688
96.045403	11339.169922
98.060898	145349.203125
98.068802	14740.719727
100.171501	9496.400391
113.989304	13983.780273
114.055901	11987.089844
116.071503	469927.6875
116.081902	36737.121094
135.384506	9900.410156
142.050797	426711.6875
160.061401	508937.8125
160.078094	27109.380859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126050
PEPMASS=160.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=.alpha.-Aminoadipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126050
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126050
SCANS=6439
50.9594	7591.939941
52.019199	18862.509766
59.013802	88239.34375
61.9883	387237.0
68.050598	43376.710938
70.0662	40133.121094
70.341904	8766.209961
71.013603	9519.820312
72.934998	8366.830078
96.045403	118635.601562
98.060997	1231586.0
99.044899	32014.730469
99.925903	11176.139648
100.925797	70599.6875
101.917099	9837.370117
114.056099	105499.101562
115.949699	20474.279297
116.071701	3612047.0
116.928497	21178.419922
117.928703	142391.40625
118.926598	11717.160156
121.196503	8985.25
142.050903	2592463.0
156.110901	8460.019531
157.487701	8663.330078
159.940308	10943.089844
160.061707	2474754.0
173.483704	18127.919922
201.071106	10401.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126051
PEPMASS=160.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=.alpha.-Aminoadipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126051
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126051
SCANS=6440
52.019199	24245.859375
59.013802	79838.976562
61.9883	472000.8125
68.050598	43916.210938
70.066101	49982.839844
78.265404	16125.660156
96.045403	163277.0
97.368301	18267.849609
98.060997	1439690.0
99.045197	49677.628906
100.925903	80899.789062
114.056099	106758.101562
115.949699	36725.578125
116.071701	4277774.0
116.928596	34927.769531
117.928703	118413.0
142.050995	3070688.0
160.061707	3019572.0
201.290695	40612.691406
202.870895	41992.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126052
PEPMASS=160.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=.alpha.-Aminoadipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126052
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126052
SCANS=6441
50.013302	20143.880859
52.019199	22032.890625
59.013802	81609.1875
61.9883	476293.90625
68.0504	56839.070312
70.066002	27604.660156
78.042198	21621.310547
81.0345	23155.560547
96.045303	113042.0
98.060898	1331923.0
99.045197	26497.800781
100.925797	80828.03125
111.579903	20955.720703
114.056	114794.601562
116.071602	4185283.0
116.929199	26210.439453
117.928596	156215.5
119.186798	21993.019531
125.666801	20729.849609
135.3479	20675.050781
138.780899	23341.710938
142.050903	2915652.0
160.0616	2906684.0
201.289993	52144.75
202.872803	40599.308594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126053
PEPMASS=160.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=.alpha.-Aminoadipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126053
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126053
SCANS=6442
59.013802	53294.199219
61.862999	17739.949219
61.9883	437233.8125
68.050697	24728.25
69.380402	17294.130859
96.045303	113795.601562
98.060997	1210502.0
99.044998	43283.28125
100.925903	80561.546875
114.056099	116009.703125
115.950302	17455.009766
116.071701	3386502.0
116.928596	33276.199219
117.928802	116033.296875
127.506104	20984.089844
128.765793	16775.449219
135.240494	18630.589844
136.796295	15703.530273
142.050995	2393837.0
148.369202	17329.060547
160.061707	2286442.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126054
PEPMASS=160.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=.alpha.-Aminoadipic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126054
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126054
SCANS=6443
51.647099	15727.860352
56.9893	13995.120117
58.036098	14225.339844
58.704399	16182.419922
59.013699	55261.808594
61.988201	450096.1875
68.050499	35951.648438
70.066101	30984.789062
96.045197	82478.789062
98.060898	863870.3125
99.925797	17677.109375
100.925697	80969.929688
114.055901	74298.148438
114.850403	19772.890625
115.949402	30351.880859
116.071602	2586251.0
116.928497	38378.859375
117.928497	132853.90625
129.270004	18015.640625
142.050903	1845002.0
159.939499	16396.089844
160.0616	1709569.0
201.071106	20213.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126055
PEPMASS=160.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=.alpha.-Aminoadipic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126055
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126055
SCANS=6444
61.9879	14256.969727
86.715599	10924.889648
96.044998	122550.703125
98.060699	2164554.0
99.044899	26914.710938
114.319099	11639.769531
115.949097	36092.109375
116.071297	2163723.0
117.928497	46799.769531
141.585907	30745.609375
142.050705	15350700.0
142.5177	34427.78125
143.034698	37660.039062
201.289307	26022.580078
202.871094	28644.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126056
PEPMASS=160.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=.alpha.-Aminoadipic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126056
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126056
SCANS=6445
54.5989	19540.769531
62.422001	22534.150391
77.205399	20271.960938
96.044998	143329.703125
98.060699	1846204.0
99.044998	30634.070312
115.949402	47899.371094
116.071404	1723437.0
116.927803	26814.189453
117.928001	49947.898438
142.050705	12721380.0
142.518295	23335.810547
143.035202	50714.769531
201.071396	31110.169922
201.289993	55560.03125
202.872498	45517.261719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126057
PEPMASS=160.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=.alpha.-Aminoadipic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126057
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126057
SCANS=6446
87.056396	17539.740234
91.9487	12995.610352
96.045097	79742.132812
97.746498	12795.030273
98.060699	894305.125
115.949699	37271.699219
116.071404	827890.875
117.928299	50323.171875
142.050705	5989857.0
160.788895	16346.5
181.637695	16265.679688
201.070007	18232.800781
201.289093	19748.880859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126058
PEPMASS=160.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=.alpha.-Aminoadipic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
INCHIAUX=OYIFNHCXNCRBQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126058
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126058
SCANS=6447
61.988201	10515.94043
96.045097	27418.589844
98.0606	390294.1875
99.045097	9577.790039
115.949097	29228.080078
116.071404	365901.0
116.928398	12788.080078
117.928299	54719.070312
142.050705	2746122.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126059
PEPMASS=149.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Phenylpropanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)O
INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126059
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126059
SCANS=6448
57.2006	3681.22998
60.806702	3724.580078
63.992401	3468.889893
80.195702	4110.220215
89.2313	4030.469971
105.070801	16000.759766
112.044701	3580.909912
124.779297	3575.120117
132.034607	3870.719971
149.060593	159262.0
149.075302	7342.97998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126060
PEPMASS=149.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Phenylpropanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)O
INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126060
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126060
SCANS=6449
57.975399	184133.796875
92.050903	47975.308594
93.053497	177522.296875
103.038101	41495.761719
105.070702	2720642.0
115.3032	47646.058594
121.048897	62321.941406
132.041199	82163.96875
148.905899	59959.230469
149.045197	448352.6875
149.060501	11726940.0
149.564102	47346.25
201.289307	95773.132812
202.873596	117451.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126061
PEPMASS=149.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Phenylpropanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)O
INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126061
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126061
SCANS=6450
53.658901	70503.59375
57.9757	138628.59375
62.1576	75662.65625
78.499298	78240.179688
79.792	71663.890625
86.544601	67770.382812
88.796303	71253.039062
92.050301	86583.40625
93.054001	145705.09375
100.718597	65201.53125
105.0709	6862200.0
106.2033	63513.320312
112.552803	67559.882812
128.114899	73244.34375
131.032501	79624.476562
132.041199	94978.59375
148.907501	87804.851562
149.060699	28779690.0
201.071701	104733.898438
201.289902	136156.0
202.871307	166590.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126062
PEPMASS=149.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Phenylpropanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)O
INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126062
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126062
SCANS=6451
67.7155	104648.296875
93.053802	205283.296875
102.454102	93694.648438
105.070702	5350352.0
118.652901	115805.0
132.041107	111900.398438
149.060501	23545140.0
173.488495	137099.90625
201.291	137947.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126063
PEPMASS=149.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Phenylpropanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)O
INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126063
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126063
SCANS=6452
51.331799	108536.898438
57.975601	290700.3125
85.110497	125874.703125
105.0709	4660008.0
109.925003	124356.601562
149.060699	21255520.0
173.485306	130267.796875
201.071793	154460.90625
201.291	148760.703125
202.871399	131255.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126064
PEPMASS=149.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Phenylpropanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)O
INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126064
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126064
SCANS=6453
52.5532	113841.398438
57.9753	316546.90625
61.312099	93011.820312
66.862099	91681.953125
105.070602	1613096.0
149.060501	6777789.0
201.289398	111157.796875
202.870804	150477.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126065
PEPMASS=149.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Phenylpropanoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)O
INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126065
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126065
SCANS=6454
54.381699	28827.009766
77.904297	33465.808594
105.070702	13941510.0
149.060303	105142.0
172.369202	31265.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126066
PEPMASS=149.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Phenylpropanoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)O
INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126066
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126066
SCANS=6455
59.111801	35701.78125
60.8465	41644.550781
68.288902	50967.5
81.241501	37978.511719
97.516296	40985.988281
105.070702	29725460.0
131.050598	49707.808594
149.060501	230148.0
199.100204	40319.589844
201.071701	69176.132812
201.289795	67137.992188
202.872604	84037.28125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126067
PEPMASS=149.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Phenylpropanoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)O
INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126067
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126067
SCANS=6456
50.076698	94240.820312
63.273102	90444.703125
65.371101	80705.421875
105.070702	31345680.0
121.930603	84671.007812
149.060196	247902.703125
165.929901	85806.84375
201.288193	164876.296875
202.874298	168194.296875
203.804794	97112.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126068
PEPMASS=149.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Phenylpropanoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)O
INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126068
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126068
SCANS=6457
61.003899	8600.150391
81.155602	9912.230469
84.4198	8151.640137
105.070702	4761964.0
112.252403	7927.330078
117.091301	7876.72998
121.029099	12250.089844
123.230003	8305.44043
131.050293	9515.450195
149.060593	45683.699219
173.488495	15419.669922
201.287598	18617.210938
202.874496	21582.400391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126069
PEPMASS=149.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Phenylpropanoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)CCC(=O)O
INCHI=InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
INCHIAUX=XMIIGOLPHOKFCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126069
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126069
SCANS=6458
56.705898	10191.919922
105.070702	3299177.0
121.028603	12067.230469
126.1007	8029.180176
131.032104	8412.80957
149.060806	19698.080078
201.289505	18359.419922
202.872192	23010.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126070
PEPMASS=178.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126070
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126070
SCANS=6459
56.014	525245.8125
56.016899	224339.40625
63.629501	174612.5
85.108704	166112.59375
85.265503	175986.796875
131.703094	189395.5
132.045395	1445292.0
134.061005	34267820.0
134.073593	2159096.0
134.078903	1010645.0
148.278397	182709.5
160.041107	227841.703125
173.497696	728279.5
178.050903	23407650.0
178.069595	1022083.0
178.077499	720351.5
189.0914	163995.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126071
PEPMASS=178.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126071
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126071
SCANS=6460
50.7631	400415.5
54.140202	307582.09375
56.0144	683653.625
60.997101	334297.5
76.244102	318783.90625
82.5159	359449.59375
102.035103	498552.59375
109.692902	320439.1875
122.415199	392777.3125
132.045303	1738968.0
134.061005	44760220.0
134.073593	2577295.0
134.078995	1590209.0
153.646194	366947.1875
173.517807	1344338.0
178.050903	29640900.0
178.069794	1261498.0
178.078201	1040056.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126072
PEPMASS=178.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126072
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126072
SCANS=6461
63.2603	414765.8125
132.045502	1371031.0
134.061005	30620210.0
134.073395	1661739.0
178.050903	20266250.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126073
PEPMASS=178.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126073
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126073
SCANS=6462
50.5723	495419.09375
65.186096	365584.1875
67.1502	366761.3125
86.311302	403528.1875
132.045303	740575.6875
134.061005	23981570.0
134.073502	1466073.0
178.050903	15232790.0
183.206894	399807.3125
202.101807	272.040009
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126074
PEPMASS=178.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126074
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126074
SCANS=6463
56.329899	292897.6875
56.334	288275.8125
64.507103	250976.09375
69.3396	265063.09375
79.776398	272416.40625
105.1278	246843.90625
114.930702	278352.90625
123.208603	303481.6875
134.061005	6324298.0
151.059998	308808.09375
178.050903	4294977.0
201.203506	276936.8125
204.171204	306555.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126075
PEPMASS=178.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126075
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126075
SCANS=6464
53.104599	359721.8125
56.014	1639902.0
85.502701	371271.8125
110.601303	501898.0
126.546097	412440.90625
127.544899	341816.6875
132.045593	2382985.0
134.061096	48019872.0
178.050797	29645110.0
198.496506	397627.0
201.072006	806725.8125
201.287903	496411.40625
202.872696	563743.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126076
PEPMASS=178.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126076
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126076
SCANS=6465
55.725399	319972.1875
56.013901	1613202.0
71.067001	379933.8125
80.337898	394272.8125
102.033997	456201.6875
132.045395	2766988.0
134.061096	57438632.0
160.040894	517191.5
169.445999	358809.5
173.503494	751217.375
178.050797	32815780.0
197.065002	367436.59375
201.285797	511968.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126077
PEPMASS=178.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126077
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126077
SCANS=6466
52.337399	341225.1875
56.013901	1813653.0
61.9091	376737.8125
76.038498	382401.1875
87.580299	396824.5
102.034698	382219.3125
132.045502	2088105.0
134.061096	51824248.0
178.050903	30756370.0
178.065903	387331.90625
178.070007	613860.1875
201.070908	479361.8125
201.289795	941808.375
202.872406	966232.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126078
PEPMASS=178.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126078
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126078
SCANS=6467
56.014	1554752.0
71.385902	383714.8125
85.532303	374374.8125
132.045395	1967131.0
134.061096	46171560.0
155.712601	407002.09375
161.109604	379162.90625
170.9617	472639.5
174.524796	432002.0
178.050797	27883130.0
202.869995	604241.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126079
PEPMASS=178.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hippuric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126079
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126079
SCANS=6468
56.014099	981671.3125
71.0429	370729.5
75.783401	367460.5
83.078003	318345.40625
91.826202	345879.90625
132.0457	1717660.0
134.061203	41038080.0
149.325699	343838.0
160.0401	413232.5
178.050903	25448450.0
201.289307	608270.8125
202.872696	637001.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126080
PEPMASS=178.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hippuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126080
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126080
SCANS=6469
77.040199	264447.5
85.298103	281403.0
134.060898	202504400.0
134.489395	336099.59375
160.040298	852139.3125
161.906494	288739.0
201.070206	644429.875
201.289993	826333.875
202.872604	650963.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126081
PEPMASS=178.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hippuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126081
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126081
SCANS=6470
56.014	318799.6875
69.4104	330084.8125
132.045593	519287.6875
134.060898	218040096.0
160.040298	1331564.0
178.051102	402153.8125
201.069397	332829.0
201.2836	464669.8125
202.876404	605084.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126082
PEPMASS=178.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hippuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126082
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126082
SCANS=6471
51.419899	318542.3125
51.762402	315542.3125
85.670799	317498.90625
91.9384	325973.40625
99.003197	358284.8125
131.057999	344226.09375
133.634094	701121.875
134.060898	267675392.0
134.490707	520306.90625
160.040497	1541983.0
178.051193	513549.8125
201.289001	1278603.0
202.874207	1028305.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126083
PEPMASS=178.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hippuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126083
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126083
SCANS=6472
70.879501	418709.8125
98.679901	445490.90625
100.868301	380208.90625
134.061096	235020400.0
160.040497	1238118.0
178.050095	512460.3125
201.070496	570669.125
201.291595	730874.1875
202.871704	607592.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126084
PEPMASS=178.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hippuric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)NCC(=O)O
INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126084
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126084
SCANS=6473
57.654499	364442.6875
60.852901	314417.8125
78.926697	337875.6875
94.483704	347285.09375
134.061005	139676400.0
160.039902	892784.3125
201.289398	999145.3125
202.871902	908420.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126085
PEPMASS=129.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3871 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)C(=O)[O-].[Na+]
INCHI=InChI=1S/C6H10O3.Na/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1
INCHIAUX=IXFAZKRLPPMQEO-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126085
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126085
SCANS=6474
65.829597	7517.029785
67.943604	6556.189941
73.553596	7409.600098
76.025398	6680.790039
84.984901	49719.609375
85.066101	14348.410156
92.755699	8074.77002
97.931396	7775.359863
98.938797	25572.230469
101.060997	11307.629883
128.975204	11849.839844
129.055603	457110.59375
129.067398	32495.099609
172.416397	7821.799805
173.519897	12646.450195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126086
PEPMASS=129.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3871 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)C(=O)[O-].[Na+]
INCHI=InChI=1S/C6H10O3.Na/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1
INCHIAUX=IXFAZKRLPPMQEO-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126086
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126086
SCANS=6475
51.2248	482048.1875
69.034103	583839.0
70.458702	471939.8125
85.065498	863826.8125
85.403999	584080.5
101.061096	754764.8125
129.055496	41238352.0
149.884399	549131.375
163.354202	497041.90625
201.288498	1269373.0
202.872696	1194293.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126087
PEPMASS=129.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3871 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)C(=O)[O-].[Na+]
INCHI=InChI=1S/C6H10O3.Na/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1
INCHIAUX=IXFAZKRLPPMQEO-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126087
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126087
SCANS=6476
65.4487	526219.125
74.460999	588784.875
85.065903	1391960.0
85.508499	600711.875
95.824997	547653.8125
100.112297	607729.0
100.327797	625519.0
101.061096	605156.125
105.5895	583542.875
129.055496	41175380.0
171.296204	724603.125
201.070602	797401.375
201.287796	1112687.0
202.873901	853126.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126088
PEPMASS=129.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3871 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)C(=O)[O-].[Na+]
INCHI=InChI=1S/C6H10O3.Na/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1
INCHIAUX=IXFAZKRLPPMQEO-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126088
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126088
SCANS=6477
69.034302	654656.125
85.0653	1324540.0
101.060699	1318165.0
129.055496	47413352.0
138.996704	659948.125
201.289703	1420821.0
202.871506	1700149.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126089
PEPMASS=129.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3871 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)C(=O)[O-].[Na+]
INCHI=InChI=1S/C6H10O3.Na/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1
INCHIAUX=IXFAZKRLPPMQEO-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126089
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126089
SCANS=6478
84.767502	612054.625
85.065598	1175157.0
98.2435	522345.3125
100.831398	538501.375
101.0606	1001521.0
129.055496	44355288.0
201.072098	811156.3125
201.287399	1298434.0
202.874893	1337609.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126090
PEPMASS=129.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3871 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)C(=O)[O-].[Na+]
INCHI=InChI=1S/C6H10O3.Na/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1
INCHIAUX=IXFAZKRLPPMQEO-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126090
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126090
SCANS=6479
56.005798	639704.8125
59.925301	641916.8125
69.0345	670426.3125
73.457397	562784.375
85.065697	1188117.0
88.674004	507922.1875
91.351601	483263.59375
101.059998	904549.0
104.137901	513640.90625
110.498596	606556.625
117.009804	525727.1875
122.284302	601576.6875
129.055496	40344888.0
157.326996	607688.3125
170.384995	637151.5
201.070999	1165786.0
201.289398	963806.375
202.873001	1140568.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126091
PEPMASS=129.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3871 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)C(=O)[O-].[Na+]
INCHI=InChI=1S/C6H10O3.Na/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1
INCHIAUX=IXFAZKRLPPMQEO-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126091
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126091
SCANS=6480
50.163601	491435.3125
56.902802	545100.375
61.819801	547189.625
84.2267	550689.8125
85.060501	1013684.0
85.065498	17354940.0
101.060501	2537026.0
115.065804	553278.0
128.806305	520321.0
201.289001	1269775.0
202.876099	1447900.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126092
PEPMASS=129.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3871 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CC(=O)C(=O)[O-].[Na+]
INCHI=InChI=1S/C6H10O3.Na/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1
INCHIAUX=IXFAZKRLPPMQEO-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126092
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126092
SCANS=6481
51.637798	491127.3125
55.4967	489845.40625
59.1339	481423.09375
62.873001	515225.8125
62.883598	595855.1875
85.060501	1045214.0
85.065498	16776280.0
96.857903	456824.40625
101.060699	2310591.0
201.071198	819858.6875
201.286194	1204037.0
202.874802	1160147.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126093
PEPMASS=141.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YR0513000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)[nH]1)CO
INCHI=InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
INCHIAUX=JDBGXEHEIRGOBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126093
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126093
SCANS=6482
52.019001	27414.740234
54.034599	24114.599609
67.030296	8630.129883
68.013901	14847.610352
80.014	56900.191406
95.024902	25349.089844
98.024498	32786.230469
123.019897	74284.570312
123.0308	5965.359863
141.030502	1283129.0
141.044098	78994.90625
141.049805	41694.699219
146.241501	7199.100098
182.061905	4896.200195
184.987503	4822.779785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126094
PEPMASS=141.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YR0513000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)[nH]1)CO
INCHI=InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
INCHIAUX=JDBGXEHEIRGOBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126094
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126094
SCANS=6483
52.019299	17555.019531
54.034698	23546.980469
63.419899	7275.859863
68.014503	13298.519531
80.014	64044.929688
82.991402	7778.859863
95.024803	24953.070312
98.024498	39899.878906
123.019897	84170.953125
141.030502	1128871.0
141.044006	70744.703125
141.050095	40779.878906
146.237106	12429.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126095
PEPMASS=141.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YR0513000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)[nH]1)CO
INCHI=InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
INCHIAUX=JDBGXEHEIRGOBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126095
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126095
SCANS=6484
52.0191	15030.509766
54.034599	18343.339844
54.7565	4137.77002
67.334801	4518.379883
68.014297	8930.549805
80.013901	33524.269531
86.112099	4988.470215
92.304802	4880.5
95.024597	17338.730469
98.024498	24267.320312
118.554001	4227.330078
123.019798	48743.609375
134.404602	4485.180176
141.030396	764730.625
141.0439	47929.851562
141.049896	25973.769531
172.124207	5141.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126096
PEPMASS=141.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YR0513000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)[nH]1)CO
INCHI=InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
INCHIAUX=JDBGXEHEIRGOBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126096
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126096
SCANS=6485
51.989498	120686.101562
52.018902	1013398.0
67.0298	475612.09375
68.013702	401832.6875
80.013802	4608942.0
83.870796	121161.203125
95.024597	1356743.0
98.0243	3587920.0
111.019699	143430.90625
123.010498	247769.0
123.019699	4557746.0
141.030304	33092830.0
201.071793	147369.0
201.287903	279554.5
202.872894	212633.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126097
PEPMASS=141.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YR0513000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)[nH]1)CO
INCHI=InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
INCHIAUX=JDBGXEHEIRGOBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126097
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126097
SCANS=6486
50.633099	145148.5
52.018902	926063.125
67.0299	453922.40625
68.014	339940.3125
72.725304	132015.296875
75.663696	136533.90625
80.0093	243175.59375
80.013802	4357297.0
95.024597	1099102.0
98.018204	222420.59375
98.0243	3379623.0
123.019699	4143119.0
141.030304	34213180.0
159.978195	161309.5
201.070602	203189.90625
201.290894	399970.1875
202.871201	430351.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126098
PEPMASS=141.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YR0513000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)[nH]1)CO
INCHI=InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
INCHIAUX=JDBGXEHEIRGOBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126098
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126098
SCANS=6487
52.0191	1039837.0
67.030197	406602.90625
68.014	385975.8125
80.009201	257597.5
80.014	4292449.0
82.651604	132355.90625
95.019798	132141.90625
95.024803	1493379.0
98.024399	3438210.0
120.678703	146535.59375
123.019997	4426129.0
141.030396	33300320.0
163.987503	149475.59375
201.070099	185798.296875
201.290802	235052.40625
202.871094	219002.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126099
PEPMASS=141.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YR0513000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)[nH]1)CO
INCHI=InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
INCHIAUX=JDBGXEHEIRGOBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126099
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126099
SCANS=6488
52.018902	898877.875
67.0298	374443.40625
68.013901	403258.5
80.013802	3782975.0
95.024597	945501.5
98.0243	3157816.0
101.412399	112440.898438
111.019897	168954.0
123.019798	3613718.0
141.030304	29281580.0
201.070999	160864.0
201.288803	246644.703125
202.873596	294886.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126100
PEPMASS=141.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YR0513000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)[nH]1)CO
INCHI=InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
INCHIAUX=JDBGXEHEIRGOBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126100
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126100
SCANS=6489
52.018902	887996.3125
61.483501	108865.703125
67.0298	400705.09375
68.013802	371532.3125
80.013802	3973683.0
95.024696	1033277.0
98.0243	2920437.0
118.171997	112698.203125
123.010399	190882.90625
123.019798	3316628.0
141.030304	28162130.0
143.002197	138719.796875
201.071899	206875.59375
201.2845	132683.90625
202.877899	176360.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126101
PEPMASS=141.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YR0513000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)[nH]1)CO
INCHI=InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
INCHIAUX=JDBGXEHEIRGOBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126101
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126101
SCANS=6490
52.0191	181961.59375
84.8685	108240.703125
89.001999	118665.101562
92.728897	119198.203125
98.0243	3264443.0
106.136101	125084.398438
107.199799	113903.898438
123.019798	2891453.0
141.030304	2465761.0
201.070694	244374.203125
201.289902	227617.0
202.871902	240590.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126102
PEPMASS=141.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YR0513000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)[nH]1)CO
INCHI=InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
INCHIAUX=JDBGXEHEIRGOBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126102
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126102
SCANS=6491
52.019001	282978.90625
63.3573	114911.296875
98.018097	200295.703125
98.0243	3186098.0
123.019798	3221008.0
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150.957306	126909.796875
158.854599	146105.0
201.072098	153248.203125
201.288605	443533.3125
202.873901	421627.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126103
PEPMASS=141.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YR0513000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)[nH]1)CO
INCHI=InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
INCHIAUX=JDBGXEHEIRGOBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126103
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126103
SCANS=6492
52.018902	321543.59375
72.2677	117236.203125
96.9076	121478.796875
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123.019798	3121500.0
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129.014404	166109.0
136.961304	122798.796875
141.030304	2335369.0
201.070297	232598.59375
201.290497	423296.6875
202.871506	395549.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126104
PEPMASS=141.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YR0513000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)[nH]1)CO
INCHI=InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
INCHIAUX=JDBGXEHEIRGOBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126104
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126104
SCANS=6493
52.018902	279512.1875
54.034599	141113.0
58.220001	122352.398438
64.679199	141743.40625
65.532997	127778.398438
98.0243	2626226.0
123.019798	2783143.0
130.072205	132097.703125
135.028702	129114.296875
141.019501	175737.59375
141.030304	2403580.0
201.290604	255757.5
202.871002	299264.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126105
PEPMASS=141.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=YR0513000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(c(=O)[nH]c(=O)[nH]1)CO
INCHI=InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
INCHIAUX=JDBGXEHEIRGOBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126105
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126105
SCANS=6494
52.0191	180376.296875
70.252701	108308.296875
98.0243	1976643.0
110.365898	127872.601562
122.901497	133119.296875
123.011803	142927.5
123.019798	1823550.0
137.845398	122193.0
141.030304	1536360.0
149.953003	128349.703125
160.941193	119642.398438
201.070999	225125.0
201.288101	337768.40625
202.873093	251521.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126106
PEPMASS=690.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acarbose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126106
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126106
SCANS=6495
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79.019203	7585.540039
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93.034302	23292.369141
95.014099	15325.320312
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216.087601	547303.625
218.084702	8822.929688
220.099594	13922.320312
221.066696	107686.601562
222.076706	50558.5
224.0923	65273.890625
228.087708	12498.450195
230.082794	17773.400391
231.089493	13798.290039
240.087906	22415.380859
242.103302	316992.8125
246.098206	149960.59375
248.093994	11866.69043
258.098206	132442.5
260.113892	155603.203125
266.105988	11828.660156
276.108887	148740.5
284.115112	10071.629883
302.124695	79140.296875
308.113708	14350.429688
320.135315	414240.3125
321.137512	10439.730469
326.124207	34454.890625
344.135803	32243.400391
362.145691	303787.3125
369.859497	9291.330078
404.155914	66751.0625
422.167114	36483.441406
478.0755	8834.169922
482.189697	15704.530273
577.990723	9512.370117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126107
PEPMASS=690.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acarbose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126107
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126107
SCANS=6496
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362.145813	219610.40625
404.157593	45815.628906
422.171387	20768.910156
524.192383	12130.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126108
PEPMASS=690.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acarbose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
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INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126108
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126108
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344.13739	17937.130859
362.145508	109370.5
404.156006	26336.730469
422.167511	24189.710938
482.190887	10027.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126109
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006126110
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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SCANS=6501
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57.034401	32692.460938
59.013699	583611.5
64.0009	12368.769531
69.0345	92306.6875
71.013702	514011.59375
71.049896	17039.140625
72.409203	13966.009766
72.992996	22443.630859
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81.034401	121412.398438
83.013702	253736.0
84.045601	22887.080078
85.029297	221720.296875
86.024597	40618.519531
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88.011803	16522.150391
89.024002	36273.070312
93.0345	51583.820312
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95.050003	29416.75
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99.0084	24496.910156
99.032501	19298.289062
99.044998	41994.578125
100.040001	28966.130859
101.0243	1494302.0
106.066299	30859.050781
108.0215	29540.490234
108.045601	45298.710938
109.029701	21666.960938
111.009201	44589.730469
111.045197	60904.289062
112.8722	14545.959961
113.024399	173296.296875
113.060898	16622.560547
115.039902	166540.0
120.045601	45604.480469
121.029297	64031.011719
122.061096	43453.050781
123.045197	405168.5
124.040199	25780.490234
125.0243	87355.140625
126.056198	37570.960938
127.040001	45851.859375
128.432007	11744.530273
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131.034897	21449.0
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134.061005	68197.84375
135.045197	21431.580078
136.040405	66769.429688
137.048401	21210.589844
138.055801	146077.5
139.039902	55485.0
141.055603	536631.875
143.034897	249209.09375
148.039795	16590.609375
148.076599	41540.601562
150.055801	206288.59375
150.092804	16758.769531
152.071594	49536.371094
154.050995	39801.648438
156.066696	64037.21875
158.061996	17972.800781
160.076401	53975.949219
161.045593	2693447.0
162.055496	133442.703125
162.093201	15292.759766
164.071793	70965.148438
165.056107	15929.570312
166.087601	61146.640625
168.066605	88233.632812
171.065994	85869.539062
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174.076996	84356.65625
176.071594	66235.070312
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180.066406	205693.09375
182.082108	115897.0
186.076706	21629.240234
188.071594	34823.96875
192.066696	79969.71875
194.082108	59564.070312
195.066498	60913.71875
196.0979	74529.570312
198.077393	132714.296875
204.066605	61300.640625
206.082504	157974.796875
208.097794	27502.789062
210.077896	39370.5
212.092407	20128.019531
216.087708	959431.3125
217.090607	30250.429688
221.066498	214311.296875
222.077393	76785.070312
224.092697	119164.703125
230.082108	27155.449219
231.0858	17788.380859
236.091797	13355.400391
240.089493	26822.480469
242.103195	537059.0
243.1064	18435.720703
246.071396	25375.019531
246.098297	310047.1875
248.092499	23016.580078
258.098297	252388.5
260.114014	648872.875
261.116211	16351.419922
266.103699	28755.160156
276.109009	464678.3125
284.11319	20637.119141
290.124695	22889.289062
302.124512	264246.40625
303.130402	14034.19043
308.114197	31986.679688
320.135193	1304271.0
321.138214	45425.269531
326.124908	90271.4375
344.135193	155707.703125
350.124603	21301.699219
362.146301	1298563.0
363.14801	56280.621094
404.156189	313678.5
422.166901	309458.8125
423.172485	18005.580078
482.188995	130558.796875
524.197815	323853.09375
524.283081	26694.859375
566.20929	156975.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126113
PEPMASS=704.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acarbose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126113
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126113
SCANS=6502
53.9179	14507.480469
54.058601	12732.660156
55.018902	20876.029297
57.0345	14113.44043
59.013802	286535.59375
66.654999	12743.209961
69.0345	39814.039062
71.013802	286278.8125
73.029404	671561.375
74.024902	32253.640625
77.628403	17444.570312
81.034401	57743.359375
83.013702	137094.796875
85.029404	111154.398438
86.024597	28820.259766
87.008698	1631911.0
89.024498	24245.400391
93.0345	15093.969727
96.045303	22520.509766
97.029297	479090.09375
99.045097	27212.480469
101.024399	833246.8125
106.066498	17447.240234
108.045799	20388.740234
111.044998	39135.449219
113.024498	105952.203125
115.040001	91757.65625
120.045502	28225.919922
121.029503	43939.871094
122.0616	18658.029297
123.045197	199815.90625
125.0243	60280.421875
126.055801	17318.519531
127.040001	23495.269531
131.036407	18471.800781
134.060501	31862.539062
136.041	40352.980469
137.581497	18181.75
138.055801	71960.296875
139.039902	30199.119141
141.055603	277447.8125
143.034805	147428.90625
150.056	124646.203125
152.071594	22658.900391
156.066696	28764.960938
160.076096	29517.740234
161.0457	1531301.0
162.055695	53617.011719
164.071304	27335.169922
166.087204	23662.269531
168.066895	47007.5
171.066193	54257.449219
174.076904	40167.539062
176.071503	29782.660156
178.087097	118123.703125
180.066605	132698.40625
182.081894	55155.359375
188.071396	19195.509766
192.066299	31840.5
194.082306	62049.339844
195.066101	22225.390625
196.098099	20681.330078
198.077301	80558.632812
201.071793	26914.539062
201.289093	35516.570312
202.872498	43397.0
204.067001	36685.039062
206.082306	77678.679688
209.872498	16570.619141
210.077606	17803.550781
212.093994	20061.0
216.087708	566247.625
221.066696	103950.703125
222.076401	46808.328125
224.092896	65199.210938
240.087402	20950.970703
242.103195	352965.40625
243.106903	15645.280273
246.098007	180553.40625
248.091995	17965.140625
258.098297	157286.90625
260.113892	383696.0
266.10141	25416.970703
276.109009	249666.0
302.124298	142602.59375
320.134888	622899.0
321.140686	29828.210938
326.124908	46781.289062
344.134491	67887.507812
362.145813	424041.1875
404.15799	32843.578125
416.799011	18183.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126114
PEPMASS=704.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acarbose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126114
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126114
SCANS=6503
201.071899	11410.389648
201.290802	8080.549805
202.872604	10299.700195
216.088501	8114.27002
242.103394	14751.75
246.099899	15949.040039
258.097992	15960.070312
260.114197	31951.859375
276.109406	34374.980469
302.125305	27087.939453
320.135803	420685.1875
362.146912	66866.296875
404.158997	20291.330078
422.168701	115133.601562
482.190308	201612.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126115
PEPMASS=704.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acarbose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126115
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126115
SCANS=6504
189.009506	8333.919922
201.070694	13637.860352
201.287704	28388.630859
202.873199	19091.070312
260.114685	12453.070312
276.110107	29226.609375
290.5159	9995.400391
302.126495	25511.150391
320.135986	287571.90625
362.146912	36653.101562
404.160614	19869.509766
418.232513	11977.730469
422.168488	127181.601562
482.190094	1193074.0
483.191315	24033.830078
512.123108	13950.950195
524.200012	66715.632812
566.211975	109811.5
584.222412	383929.8125
644.244324	1801489.0
645.246887	70425.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126116
PEPMASS=704.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Acarbose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO
INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126116
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126116
SCANS=6505
198.136505	4234.5
201.289703	11307.889648
202.871796	10091.519531
216.088104	29024.240234
226.0737	5131.359863
242.1035	44662.800781
246.098206	32771.039062
251.941895	4039.27002
258.097992	40770.429688
260.113708	71067.632812
276.1091	90388.929688
302.124786	49803.46875
320.135498	869116.125
321.138885	6669.509766
362.14621	185394.40625
370.682892	4761.709961
404.157288	71780.640625
406.71109	4665.200195
422.167297	404748.8125
423.169708	6078.850098
464.177612	8339.469727
482.188507	2657713.0
483.191589	56153.480469
485.116913	5482.419922
512.118591	5848.77002
524.198425	169112.90625
566.209473	295994.6875
567.215515	5465.680176
584.21991	550654.375
585.224915	15839.450195
644.241272	1001883.0
645.243713	49054.570312
684.861084	5102.899902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126117
PEPMASS=173.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2377 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CCC(=O)OCC
INCHI=InChI=1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3
INCHIAUX=DKMROQRQHGEIOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126117
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126117
SCANS=6506
52.3004	3707.169922
65.678902	3672.600098
82.651497	3306.389893
83.0504	8640.799805
87.222397	3261.610107
104.9543	6456.459961
109.066597	4679.160156
111.081398	75713.21875
116.947502	6164.029785
129.092606	5515.52002
173.081894	47711.519531
173.518295	6480.120117
196.345001	3818.290039
202.102097	291.420013
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126118
PEPMASS=105.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-thiolactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)S
INCHI=InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)
INCHIAUX=PMNLUUOXGOOLSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126118
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126118
SCANS=6507
58.9958	71625.078125
58.999599	16722.300781
61.011501	723760.3125
61.0154	155723.09375
61.017502	27803.150391
71.013603	333563.40625
71.0186	61008.839844
89.977798	5596.189941
104.992599	95534.109375
105.001297	2967963.0
105.010101	321097.6875
105.014198	108033.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126119
PEPMASS=105.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-thiolactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)S
INCHI=InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)
INCHIAUX=PMNLUUOXGOOLSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126119
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126119
SCANS=6508
57.771702	6786.370117
58.9958	89080.632812
58.9995	17073.150391
61.011501	1086827.0
61.0154	228734.40625
61.017502	41107.890625
61.5891	6932.490234
71.013603	532523.125
71.0186	93043.398438
71.021004	19947.759766
104.992599	137645.40625
105.001297	4485023.0
105.010101	464010.6875
105.014099	167661.09375
120.9841	6625.27002
131.103394	6839.540039
177.904694	7426.72998
181.798996	6599.899902
182.771301	6274.470215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126120
PEPMASS=105.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-thiolactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)S
INCHI=InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)
INCHIAUX=PMNLUUOXGOOLSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126120
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126120
SCANS=6509
52.888599	10486.030273
58.9958	97990.21875
58.9995	20496.070312
61.011501	913210.375
61.0154	186973.796875
61.017502	33526.261719
71.013603	374910.40625
71.018501	65516.660156
81.641403	9364.480469
105.001297	3625586.0
105.010101	368674.3125
105.014099	140797.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126121
PEPMASS=105.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-thiolactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)S
INCHI=InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)
INCHIAUX=PMNLUUOXGOOLSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126121
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126121
SCANS=6510
50.869099	8431.110352
58.9958	57547.640625
58.999401	20208.320312
61.011501	767771.875
61.0154	168654.5
61.017502	33995.128906
71.013603	349475.6875
71.0186	65227.378906
81.6548	7819.299805
91.4804	9423.959961
104.992599	107635.601562
105.001297	3246926.0
105.010101	358937.40625
105.014198	124091.796875
125.440598	8122.0
142.479797	8949.860352
202.101501	257.299988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126122
PEPMASS=105.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-thiolactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)S
INCHI=InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)
INCHIAUX=PMNLUUOXGOOLSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126122
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126122
SCANS=6511
58.9958	23056.669922
61.011501	319574.40625
61.015499	69588.523438
64.465302	6573.319824
71.013603	137037.40625
71.0186	21380.230469
78.496597	5919.109863
84.664597	4726.450195
105.001297	1274416.0
105.010101	137255.59375
105.014198	46614.921875
113.489098	5126.339844
206.1754	6253.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126123
PEPMASS=105.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-thiolactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)S
INCHI=InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)
INCHIAUX=PMNLUUOXGOOLSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126123
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126123
SCANS=6512
51.720001	7377.919922
61.011501	122265.101562
61.015499	27103.330078
71.013603	462387.5
71.0186	88715.648438
71.344803	6417.140137
99.020302	7963.430176
107.416	7545.799805
160.1297	7588.540039
183.671494	6981.549805
187.699203	7137.359863
202.101303	303.48999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126124
PEPMASS=105.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-thiolactic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)S
INCHI=InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)
INCHIAUX=PMNLUUOXGOOLSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126124
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126124
SCANS=6513
61.011501	39281.03125
62.9119	7230.470215
71.013603	133501.90625
71.0186	24848.859375
87.869102	7604.029785
139.263306	7441.970215
143.082199	8456.169922
149.077301	6623.490234
202.101807	226.039993
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126125
PEPMASS=105.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-thiolactic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C(=O)O)S
INCHI=InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)
INCHIAUX=PMNLUUOXGOOLSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126125
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126125
SCANS=6514
58.995998	28509.660156
59.013699	623063.8125
61.0116	249207.296875
71.013702	159315.90625
105.001503	1014686.0
155.764206	4801.330078
201.072495	7110.22998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126126
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-OH-isovaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=AXFYFNCPONWUHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126126
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126126
SCANS=6515
55.368401	44434.609375
59.010101	571919.875
59.013599	14597290.0
59.017399	3257844.0
59.019299	574525.6875
87.450401	45606.089844
98.660797	35296.070312
99.925499	1060979.0
99.933701	134409.59375
116.928398	740191.0
116.9384	64789.929688
117.055496	5074208.0
117.065903	469732.40625
117.070702	174898.0
173.516998	95730.96875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126127
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-OH-isovaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=AXFYFNCPONWUHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126127
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126127
SCANS=6516
50.4632	41678.699219
50.997601	38467.179688
59.010101	718924.375
59.013599	18689670.0
59.0173	4262698.0
59.019299	736279.0
71.719902	39314.679688
79.388603	35049.25
92.178802	40853.730469
99.925499	1072988.0
99.933899	122419.898438
116.928398	704736.8125
116.938599	60927.039062
117.055496	6960487.0
117.065903	646673.625
117.070602	238914.59375
119.9804	37272.980469
138.507202	45321.738281
150.240295	45597.371094
202.101196	256.890015
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126128
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-OH-isovaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=AXFYFNCPONWUHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126128
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126128
SCANS=6517
54.327	48995.089844
57.0345	53626.460938
59.010101	505089.40625
59.013599	12580470.0
59.0173	2850643.0
59.019299	489497.6875
66.039703	46535.609375
87.114197	47172.660156
87.197098	52669.5
99.925499	1024457.0
99.933601	108259.5
116.928299	808187.375
117.055496	5207689.0
117.065903	460394.3125
117.070503	185917.5
180.238007	53175.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126129
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-OH-isovaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=AXFYFNCPONWUHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126129
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126129
SCANS=6518
53.244598	8869.299805
59.009998	260013.09375
59.013599	6631330.0
59.0173	1495674.0
59.019299	252115.09375
116.106598	7930.189941
117.056099	13227.05957
119.461304	9010.740234
138.229599	8043.240234
156.152496	8212.389648
166.685104	8602.360352
189.191101	8592.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126130
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-OH-isovaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=AXFYFNCPONWUHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126130
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126130
SCANS=6519
54.253101	41127.269531
59.010101	503042.6875
59.013599	13000010.0
59.017399	3114319.0
59.019402	523859.40625
78.256401	46490.570312
99.018997	44599.140625
187.999695	50838.738281
202.101395	295.339996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126131
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-OH-isovaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=AXFYFNCPONWUHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126131
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126131
SCANS=6520
59.013599	4348220.0
59.017399	967309.375
59.019299	167864.09375
80.798103	59612.410156
127.602097	52857.109375
182.565002	47894.359375
202.101105	385.970001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126132
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-OH-isovaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=AXFYFNCPONWUHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126132
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126132
SCANS=6521
59.013599	2822650.0
59.017399	650958.375
59.019299	100301.796875
66.122902	20173.150391
140.133301	20566.480469
166.783203	21794.460938
173.518799	37730.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126133
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-OH-isovaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=AXFYFNCPONWUHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126133
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126133
SCANS=6522
56.716999	10786.830078
59.010101	84333.429688
59.013599	2118100.0
59.017399	477409.8125
59.019299	73652.65625
71.050201	11752.330078
83.190598	10967.820312
110.4646	9819.169922
119.348297	9513.469727
136.384094	11354.55957
173.518707	13620.959961
196.106598	10530.290039
202.101501	309.049988
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126134
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-OH-isovaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=AXFYFNCPONWUHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126134
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126134
SCANS=6523
59.0135	142251696.0
99.918602	238805.5
99.9254	5741042.0
116.928299	3939333.0
117.055496	30059060.0
156.996094	255496.40625
201.070999	457070.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126135
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-OH-isovaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=AXFYFNCPONWUHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126135
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126135
SCANS=6524
56.163502	250953.90625
59.0135	148362208.0
99.925301	6999331.0
104.8619	294585.40625
116.9282	5220799.0
117.055397	33557520.0
173.484695	262069.59375
201.069305	412754.1875
201.289993	553356.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126136
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-OH-isovaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=AXFYFNCPONWUHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126136
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126136
SCANS=6525
58.889198	283826.3125
59.0135	145957504.0
59.017101	4615830.0
99.9254	7202827.0
114.151001	311507.1875
116.9282	4867334.0
117.055397	29929690.0
145.231705	315398.0
156.734604	281519.3125
196.752899	290783.8125
201.071503	587706.625
201.291107	832570.125
202.871002	809267.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126137
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-OH-isovaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=AXFYFNCPONWUHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126137
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126137
SCANS=6526
59.0135	147128496.0
59.018799	3675347.0
99.9254	6676193.0
116.9282	4682130.0
117.055397	31810640.0
117.0644	486260.40625
117.069702	539636.875
164.804199	347528.40625
173.485794	334029.3125
201.071396	541829.3125
201.290298	593587.3125
202.871201	566735.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126138
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-OH-isovaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=AXFYFNCPONWUHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126138
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126138
SCANS=6527
54.677502	275209.09375
59.0135	144953696.0
59.018799	4678809.0
65.349098	245775.09375
66.126404	270790.8125
69.232101	219581.59375
78.048897	313111.8125
153.187302	269630.8125
201.071304	401336.90625
201.289703	460375.90625
202.872498	395699.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126139
PEPMASS=117.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-OH-isovaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(CC(=O)O)O
INCHI=InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
INCHIAUX=AXFYFNCPONWUHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126139
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126139
SCANS=6528
59.013699	133851696.0
59.138901	345662.90625
59.400002	292608.8125
60.203999	310210.59375
67.722	273019.0
72.083801	301317.90625
111.887604	283370.3125
201.071793	383237.0
201.287598	1337617.0
202.874496	1292368.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126140
PEPMASS=141.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3957 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC/C=C/C(=O)O
INCHI=InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
INCHIAUX=CWMPPVPFLSZGCY-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126140
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126140
SCANS=6529
69.034401	35417.980469
71.049896	89065.726562
87.0383	74780.84375
87.044899	2142899.0
87.051598	301839.1875
87.054802	66494.351562
98.037201	9986.650391
104.081703	7131.330078
113.097099	339598.1875
113.107002	29631.320312
126.069	13148.839844
141.091995	2222262.0
141.105698	162909.0
141.111496	72452.273438
157.145706	10116.860352
180.7117	8291.580078
202.101303	302.51001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126141
PEPMASS=141.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3957 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC/C=C/C(=O)O
INCHI=InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
INCHIAUX=CWMPPVPFLSZGCY-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126141
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126141
SCANS=6530
69.034302	28401.099609
71.049896	89603.9375
85.066002	8503.94043
87.0383	77700.0625
87.044899	2277450.0
87.051598	308990.8125
87.054802	77914.992188
113.097099	355315.6875
113.107002	32247.460938
141.091995	2495403.0
141.105606	179064.40625
141.111496	86147.523438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126142
PEPMASS=141.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3957 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC/C=C/C(=O)O
INCHI=InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
INCHIAUX=CWMPPVPFLSZGCY-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126142
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126142
SCANS=6531
52.958199	7205.97998
59.210201	7809.430176
65.592598	7547.299805
69.034401	30201.400391
71.049896	95310.101562
87.0383	73970.203125
87.044899	2182673.0
87.051598	286479.5
87.054703	74796.148438
97.341103	7971.669922
111.0811	9961.969727
113.097	320471.8125
113.106499	26629.919922
126.069199	13270.959961
127.143097	9300.299805
141.091995	2187321.0
141.105606	147170.0
141.111404	81691.953125
179.234802	7895.459961
202.101303	218.070007
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126143
PEPMASS=141.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3957 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC/C=C/C(=O)O
INCHI=InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
INCHIAUX=CWMPPVPFLSZGCY-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126143
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126143
SCANS=6532
52.570202	8574.330078
58.7603	6962.399902
69.034599	19762.130859
71.049896	64773.671875
84.458	9171.280273
87.0382	57510.898438
87.044899	1708556.0
87.051598	237558.796875
87.054703	56626.570312
113.097	277306.8125
113.106598	28288.390625
126.069702	10598.889648
141.091995	1798597.0
141.105698	131060.5
141.111496	60637.53125
144.858795	8960.540039
145.792603	8550.509766
175.434097	10500.730469
202.101196	234.889999
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126144
PEPMASS=141.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3957 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC/C=C/C(=O)O
INCHI=InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
INCHIAUX=CWMPPVPFLSZGCY-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126144
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126144
SCANS=6533
69.034401	22577.210938
71.050003	54332.078125
87.038101	42489.378906
87.044899	1242402.0
87.051498	170712.09375
87.054802	42874.660156
91.948997	9554.94043
107.976997	7607.649902
113.096901	187023.09375
113.106499	13840.280273
130.814896	8047.009766
136.6996	8904.599609
141.091995	1246541.0
141.105606	91358.773438
141.111404	38910.929688
152.541595	8310.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126145
PEPMASS=141.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3957 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC/C=C/C(=O)O
INCHI=InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
INCHIAUX=CWMPPVPFLSZGCY-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126145
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126145
SCANS=6534
69.034401	34369.210938
71.050003	174513.0
71.054901	32119.070312
85.066002	19176.980469
87.0382	47499.160156
87.044899	1301547.0
87.051598	177348.59375
87.054703	45135.5
94.1651	8544.030273
98.037201	18579.089844
113.097	1626955.0
113.106796	153614.09375
113.111298	59167.101562
123.081596	23890.759766
126.068398	44835.75
138.371994	8904.290039
139.893906	8051.220215
141.091797	74751.34375
144.257401	9137.830078
173.518295	16216.849609
202.101395	339.920013
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126146
PEPMASS=141.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3957 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC/C=C/C(=O)O
INCHI=InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
INCHIAUX=CWMPPVPFLSZGCY-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126146
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126146
SCANS=6535
50.147202	8077.160156
57.246799	8583.469727
65.752602	7537.649902
67.660301	7911.669922
69.034401	41674.140625
71.050003	197694.5
71.054901	30793.679688
76.618202	7297.97998
85.065804	16886.970703
87.0382	46915.359375
87.044899	1344485.0
87.051598	182262.40625
87.054802	49659.910156
91.747002	9124.769531
97.875801	8456.790039
98.037598	16418.480469
103.057899	8114.370117
108.425003	9250.80957
111.082199	9520.650391
113.097	1699766.0
113.106903	159210.09375
113.111298	61320.28125
117.500298	8662.490234
123.0812	30795.949219
126.068497	47663.269531
141.091904	88559.148438
185.659897	7940.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126147
PEPMASS=141.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3957 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC/C=C/C(=O)O
INCHI=InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
INCHIAUX=CWMPPVPFLSZGCY-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126147
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126147
SCANS=6536
58.379299	7217.47998
69.034302	24692.330078
71.050003	115353.0
72.7248	7985.049805
76.091698	7687.620117
85.065903	9569.5
86.829597	8010.419922
87.044899	849386.3125
87.051598	113215.398438
87.054901	27804.689453
87.327599	7504.399902
98.037399	10453.929688
113.097	1108181.0
113.106903	105869.601562
113.111298	35000.03125
123.081299	24740.630859
126.068497	30487.080078
141.092102	45578.75
149.762497	9395.80957
177.083496	9216.150391
178.862198	9386.950195
193.547302	8459.450195
202.101196	357.220001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126148
PEPMASS=141.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3957 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC/C=C/C(=O)O
INCHI=InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
INCHIAUX=CWMPPVPFLSZGCY-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126148
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126148
SCANS=6537
50.834801	9155.379883
71.050003	38240.25
87.044899	306629.8125
87.051598	41289.679688
88.1017	9201.700195
97.978699	8081.240234
113.097	405370.6875
113.107002	44517.820312
132.511902	8208.75
138.3853	8021.390137
141.092499	14654.480469
173.5	17127.019531
190.130005	8024.040039
202.101105	302.339996
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126149
PEPMASS=141.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3957 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC/C=C/C(=O)O
INCHI=InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
INCHIAUX=CWMPPVPFLSZGCY-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126149
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126149
SCANS=6538
53.0728	8143.169922
55.018398	8819.290039
59.0135	100504.101562
69.034203	90377.578125
71.004898	7479.200195
71.049896	270280.59375
85.065201	13958.94043
86.821999	14190.570312
87.0448	5950016.0
87.268997	10831.519531
97.160103	8099.700195
98.036903	28525.259766
106.382401	9508.959961
111.081299	18938.990234
113.096901	748241.125
114.112198	7941.629883
121.065598	11210.900391
126.068604	36756.390625
139.076004	10478.5
140.632507	12725.709961
141.091797	3965422.0
141.555099	14017.259766
201.070496	17443.539062
201.290298	39004.808594
202.871399	36629.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126150
PEPMASS=141.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3957 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC/C=C/C(=O)O
INCHI=InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
INCHIAUX=CWMPPVPFLSZGCY-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126150
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126150
SCANS=6539
51.6315	8022.350098
51.913601	9396.139648
56.888599	8478.19043
59.0135	89770.3125
69.034203	75004.703125
71.049797	218735.90625
81.347801	8473.80957
87.044701	5545278.0
98.036903	25988.220703
111.081802	12330.110352
113.096901	695783.6875
126.068703	35200.980469
139.076202	11813.580078
141.091797	3753807.0
174.705597	9198.910156
201.070694	14951.839844
201.286102	10903.959961
202.876205	18752.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126151
PEPMASS=141.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3957 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC/C=C/C(=O)O
INCHI=InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
INCHIAUX=CWMPPVPFLSZGCY-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126151
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126151
SCANS=6540
59.0135	119488.101562
69.034203	85868.007812
69.125999	8720.570312
71.049896	234513.0
85.065598	9971.400391
87.0448	5259832.0
98.036797	14628.230469
111.081596	15118.110352
113.096901	648871.125
115.039803	9209.129883
125.371101	8410.849609
126.068398	36984.179688
141.091797	3463503.0
149.992493	9524.219727
201.070801	14910.030273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126152
PEPMASS=141.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3957 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC/C=C/C(=O)O
INCHI=InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
INCHIAUX=CWMPPVPFLSZGCY-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126152
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126152
SCANS=6541
55.0186	11158.900391
59.0135	138599.796875
60.930099	9803.870117
61.642101	7468.799805
69.034203	67814.976562
69.3936	9222.469727
71.049896	211120.59375
83.433899	8214.450195
85.065598	16479.769531
87.0448	4972645.0
97.065498	9725.969727
98.037201	19877.699219
111.081703	8618.75
111.521301	7309.359863
113.096901	620132.8125
116.608803	7754.609863
126.068398	32583.710938
141.091797	3313171.0
148.261902	8333.410156
201.070908	23061.199219
201.288498	30354.890625
202.873795	32935.828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126153
PEPMASS=141.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3957 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC/C=C/C(=O)O
INCHI=InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
INCHIAUX=CWMPPVPFLSZGCY-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126153
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126153
SCANS=6542
53.432098	8726.320312
59.0135	129034.296875
69.034302	62401.921875
70.028297	7274.049805
71.049896	194936.59375
85.066002	14125.509766
87.0448	4632247.0
87.268204	8091.189941
98.037102	16439.359375
104.086304	8883.139648
111.080803	10916.780273
113.096901	571815.8125
115.039703	10534.349609
126.068703	34080.730469
139.050507	9330.679688
141.091797	3012113.0
173.504807	16274.5
182.929901	9589.94043
201.072296	14159.589844
201.289505	26713.800781
202.872406	24917.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126154
PEPMASS=101.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Oxobutyric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)C(=O)O
INCHI=InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
INCHIAUX=TYEYBOSBBBHJIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126154
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126154
SCANS=6543
55.018799	224080.0
57.034401	2921355.0
61.135201	173601.203125
73.029404	341651.8125
82.028603	147190.90625
94.7052	171300.90625
101.0242	18757440.0
149.400208	154136.296875
194.593796	178888.09375
201.071304	363600.59375
201.2901	686070.875
202.871902	567861.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126155
PEPMASS=101.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Oxobutyric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)C(=O)O
INCHI=InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
INCHIAUX=TYEYBOSBBBHJIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126155
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126155
SCANS=6544
52.0159	182937.90625
55.018799	399839.90625
57.034401	2562154.0
58.734501	170409.703125
61.014301	188377.09375
73.029297	202987.59375
74.428902	169624.90625
76.785103	162936.296875
101.0243	19568940.0
155.036194	158545.203125
201.070908	384269.1875
201.291	648721.3125
202.870804	696770.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126156
PEPMASS=101.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Oxobutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)C(=O)O
INCHI=InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
INCHIAUX=TYEYBOSBBBHJIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126156
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126156
SCANS=6545
57.034199	7427299.0
63.600101	124681.0
73.029198	679628.625
201.072098	276626.59375
201.288406	512326.59375
202.872894	367442.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126157
PEPMASS=101.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Oxobutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)C(=O)O
INCHI=InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
INCHIAUX=TYEYBOSBBBHJIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126157
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126157
SCANS=6546
53.353901	182468.59375
57.034199	8050216.0
73.029297	593981.875
160.995697	180280.59375
178.312393	178643.09375
201.291	276569.3125
202.871597	293327.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126158
PEPMASS=101.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Oxobutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)C(=O)O
INCHI=InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
INCHIAUX=TYEYBOSBBBHJIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126158
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126158
SCANS=6547
57.034199	7867127.0
60.842602	167852.296875
73.029198	621854.3125
74.883904	189593.5
171.658707	209401.703125
188.150696	206113.796875
201.071396	324167.6875
201.290298	667684.625
202.872101	543144.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126159
PEPMASS=101.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Oxobutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)C(=O)O
INCHI=InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
INCHIAUX=TYEYBOSBBBHJIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126159
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126159
SCANS=6548
54.170799	150278.703125
57.034302	8076206.0
67.196999	177355.90625
71.470001	143553.90625
73.029198	568959.375
90.990799	159314.59375
107.191299	174518.203125
201.070602	389838.8125
201.287704	875560.875
202.874603	714714.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126160
PEPMASS=101.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Oxobutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(=O)C(=O)O
INCHI=InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
INCHIAUX=TYEYBOSBBBHJIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126160
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126160
SCANS=6549
57.034302	7392661.0
57.404202	163350.203125
60.930401	179041.796875
73.029198	495849.0
84.767899	172244.296875
201.071396	189666.5
201.291107	625253.6875
202.871094	657257.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126161
PEPMASS=115.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3437 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)CC(=O)O
INCHI=InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=IGIDLTISMCAULB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126161
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126161
SCANS=6550
59.1777	4015.75
59.498699	3576.550049
60.054001	3507.209961
62.931198	3356.330078
71.013397	8915.019531
76.515099	3266.050049
81.935997	4303.680176
97.930901	724101.125
99.925301	5171.100098
114.933899	479525.1875
115.076202	846468.875
141.5	3329.659912
147.952194	3636.439941
201.071304	6941.310059
201.288498	6999.370117
202.874802	8211.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126162
PEPMASS=115.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3437 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)CC(=O)O
INCHI=InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=IGIDLTISMCAULB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126162
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126162
SCANS=6551
54.8941	3940.26001
60.810799	5128.72998
66.013496	3957.080078
68.9953	5035.580078
71.013802	11353.769531
84.938599	8232.339844
92.0718	4071.840088
92.707603	3841.610107
97.930901	645827.8125
99.925499	7581.680176
109.043999	4043.389893
114.933899	471103.90625
115.076202	1056252.0
126.009102	4274.819824
201.070206	8060.390137
201.291306	8485.929688
202.872101	7893.359863
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126163
PEPMASS=115.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3437 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)CC(=O)O
INCHI=InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=IGIDLTISMCAULB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126163
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126163
SCANS=6552
71.013496	8824.980469
84.938103	4015.679932
97.930901	624976.3125
99.9254	5387.740234
114.933899	439123.90625
115.076103	1146373.0
160.037292	3872.27002
185.560394	4545.680176
201.291306	4985.97998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126164
PEPMASS=115.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3437 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)CC(=O)O
INCHI=InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=IGIDLTISMCAULB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126164
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126164
SCANS=6553
54.253502	4444.939941
54.891701	6502.870117
71.013496	13674.969727
72.861298	5158.939941
97.930901	670635.3125
114.933899	471556.5
115.076202	1109178.0
167.396698	5764.379883
171.864899	5331.310059
200.427399	5287.399902
201.070099	8970.419922
201.289307	10188.419922
202.873795	7955.140137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126165
PEPMASS=115.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3437 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)CC(=O)O
INCHI=InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=IGIDLTISMCAULB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126165
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126165
SCANS=6554
71.013603	13259.679688
78.4142	4995.220215
88.3237	5029.470215
94.916496	5781.259766
97.930901	773251.875
99.9254	7669.220215
114.933899	558691.625
115.076103	924645.0
197.749207	5469.970215
201.071396	6193.109863
201.290497	13483.429688
202.871902	13759.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126166
PEPMASS=147.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3226 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)C(=O)c1ccccc1
INCHI=InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
INCHIAUX=BVQVLAIMHVDZEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126166
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126166
SCANS=6555
51.435902	18607.970703
57.975399	215004.59375
61.988098	31685.939453
64.191299	19616.0
68.995499	28450.210938
89.335197	19533.140625
103.054901	121714.703125
146.908203	78303.40625
146.986694	27498.779297
147.044907	1574593.0
173.482407	21431.150391
201.288803	52737.230469
202.873596	52751.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126167
PEPMASS=147.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3226 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)C(=O)c1ccccc1
INCHI=InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
INCHIAUX=BVQVLAIMHVDZEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126167
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126167
SCANS=6556
57.975399	228545.796875
61.9879	24527.130859
103.054901	91856.726562
139.953995	23617.039062
146.908295	97748.90625
147.044907	701173.6875
193.246704	23247.580078
201.071304	46669.800781
201.287094	60637.570312
202.874802	52163.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126168
PEPMASS=147.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3226 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)C(=O)c1ccccc1
INCHI=InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
INCHIAUX=BVQVLAIMHVDZEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126168
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126168
SCANS=6557
52.305302	29143.830078
55.550499	29275.060547
57.975399	292983.59375
65.918602	25339.089844
77.586899	22981.789062
103.055	138103.796875
122.101402	25685.419922
146.908401	85223.226562
147.044907	1258430.0
195.599792	27609.439453
202.878693	26126.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126169
PEPMASS=147.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3226 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)C(=O)c1ccccc1
INCHI=InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
INCHIAUX=BVQVLAIMHVDZEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126169
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126169
SCANS=6558
56.9235	22389.5
57.975399	217259.703125
85.008102	23518.570312
103.055	119946.898438
146.908203	79643.59375
147.044907	1521581.0
201.071304	66837.84375
201.289993	82418.75
202.872604	87109.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126170
PEPMASS=147.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3226 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)C(=O)c1ccccc1
INCHI=InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
INCHIAUX=BVQVLAIMHVDZEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126170
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126170
SCANS=6559
57.975498	235295.40625
61.297901	27053.0
68.995499	33504.269531
85.4403	23142.970703
103.055	87418.296875
146.908295	100889.5
147.031799	49574.730469
147.044998	946589.3125
180.250504	26023.650391
201.071304	44384.070312
201.291397	45621.519531
202.869797	68035.851562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126171
PEPMASS=147.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3226 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)C(=O)c1ccccc1
INCHI=InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
INCHIAUX=BVQVLAIMHVDZEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126171
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126171
SCANS=6560
53.779598	8903.009766
54.7323	10576.980469
55.976398	11267.349609
86.650803	11256.360352
103.047997	17303.160156
103.055	341506.40625
144.043793	11153.719727
147.044907	25033.919922
201.288406	46062.179688
202.874207	41456.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126172
PEPMASS=147.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3226 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)C(=O)c1ccccc1
INCHI=InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
INCHIAUX=BVQVLAIMHVDZEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126172
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126172
SCANS=6561
54.045601	9796.200195
54.826401	12663.580078
87.008202	12900.049805
90.650101	11669.589844
103.055	649341.8125
120.706497	10095.730469
124.056297	10935.290039
147.044998	64322.878906
201.070694	15637.05957
201.289093	52925.601562
202.872803	45605.851562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126173
PEPMASS=147.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3226 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)C(=O)c1ccccc1
INCHI=InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
INCHIAUX=BVQVLAIMHVDZEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126173
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126173
SCANS=6562
50.082298	23058.199219
54.8591	21665.240234
55.451099	23546.820312
76.992996	24880.080078
80.058998	28490.169922
87.3349	25999.630859
103.055	784284.375
118.076698	22576.800781
124.186699	26329.589844
147.044907	58544.019531
201.071701	33161.230469
201.290894	98951.953125
202.871597	101841.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126174
PEPMASS=305.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dihomo-gamma-linolenic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O
INCHI=InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-
INCHIAUX=HOBAELRKJCKHQD-QNEBEIHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126174
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126174
SCANS=6563
58.006001	18187.140625
59.013699	636267.625
61.435902	10350.929688
61.9883	24080.25
63.777901	8404.120117
64.4963	7741.240234
71.013802	145606.59375
74.406502	8606.820312
75.655197	7414.290039
83.050201	50030.351562
97.065598	25937.140625
113.060898	32204.359375
114.068703	20189.880859
127.076797	19107.539062
143.953003	16302.259766
161.001801	13463.44043
168.115097	17403.429688
181.009399	16193.910156
201.070099	12813.25
201.292206	28443.320312
202.870193	32579.679688
203.973404	28368.349609
207.211807	28804.960938
217.137894	8647.099609
227.973007	34683.089844
233.227005	27084.660156
261.258911	153807.40625
262.26181	9564.589844
287.237793	74514.890625
287.993195	27569.890625
303.23291	45939.148438
303.787903	35542.871094
305.248505	15273110.0
306.252014	836712.6875
306.719391	41540.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126175
PEPMASS=305.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dihomo-gamma-linolenic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O
INCHI=InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-
INCHIAUX=HOBAELRKJCKHQD-QNEBEIHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126175
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126175
SCANS=6564
59.013699	463792.90625
61.988201	24853.140625
71.013702	25798.980469
72.165398	8107.540039
116.927902	9051.080078
117.543098	8216.580078
140.996201	13013.75
143.951904	17990.779297
154.991699	20330.349609
161.001205	23014.949219
165.266998	8181.089844
173.504898	16504.919922
181.008804	19899.5
201.014694	11792.839844
201.070908	15301.790039
203.973495	41684.53125
204.089905	10851.929688
204.990799	9287.349609
206.799393	9259.879883
220.9841	12514.379883
221.826797	8795.129883
227.973099	31641.619141
258.330505	10603.860352
261.258698	33325.050781
287.239288	16991.080078
287.994293	52771.179688
305.248596	3461480.0
306.251801	216458.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126176
PEPMASS=305.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Dihomo-gamma-linolenic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O
INCHI=InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-
INCHIAUX=HOBAELRKJCKHQD-QNEBEIHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126176
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126176
SCANS=6565
134.023605	8131.149902
201.070908	13411.459961
201.291901	16695.830078
202.871094	19209.039062
205.122696	13622.400391
207.211594	82638.40625
219.137894	12124.980469
221.020004	13211.709961
240.989395	11000.650391
245.004196	13707.740234
261.258789	547012.3125
265.010986	22845.099609
285.015686	32916.328125
285.22229	14160.889648
287.237793	125450.101562
287.9953	11909.0
303.232697	135735.796875
305.248596	2891394.0
306.252014	508491.0
306.292511	13170.860352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126177
PEPMASS=113.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3511 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC=C)C(=O)O
INCHI=InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h3,5H,1,4H2,2H3,(H,7,8)
INCHIAUX=HVRZYSHVZOELOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126177
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126177
SCANS=6566
68.995399	789992.125
91.280197	4658.189941
95.728203	5266.629883
95.952003	12597.740234
112.985397	32941.011719
113.0606	232042.59375
173.503693	5036.509766
201.072098	8458.730469
201.290604	19307.710938
202.871399	19571.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126178
PEPMASS=113.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3511 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC=C)C(=O)O
INCHI=InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h3,5H,1,4H2,2H3,(H,7,8)
INCHIAUX=HVRZYSHVZOELOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126178
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126178
SCANS=6567
54.590801	9292.610352
68.995399	820192.125
95.952103	16633.060547
107.205597	10627.110352
112.985603	33766.980469
113.060501	147325.203125
200.129395	10353.379883
201.071106	17132.009766
201.288193	14706.040039
202.872894	17583.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126179
PEPMASS=113.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3511 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC=C)C(=O)O
INCHI=InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h3,5H,1,4H2,2H3,(H,7,8)
INCHIAUX=HVRZYSHVZOELOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126179
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126179
SCANS=6568
56.014198	6514.029785
59.275799	6776.560059
68.995399	789503.0
95.952103	15248.950195
112.985199	30838.009766
113.060501	109577.703125
199.187698	7650.740234
201.072495	16701.140625
201.290207	20169.660156
202.870895	20052.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126180
PEPMASS=113.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3511 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC=C)C(=O)O
INCHI=InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h3,5H,1,4H2,2H3,(H,7,8)
INCHIAUX=HVRZYSHVZOELOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126180
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126180
SCANS=6569
56.8311	5282.680176
57.8269	5700.470215
68.995399	809288.3125
72.798599	5162.97998
95.951797	8842.280273
97.088997	5680.279785
112.985397	34659.769531
113.0606	97734.382812
201.070801	6491.089844
201.290405	16255.969727
202.871796	14322.379883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126181
PEPMASS=113.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3511 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC=C)C(=O)O
INCHI=InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h3,5H,1,4H2,2H3,(H,7,8)
INCHIAUX=HVRZYSHVZOELOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126181
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126181
SCANS=6570
54.908401	4773.220215
62.828899	3831.290039
68.0065	3888.72998
68.995399	788934.875
69.002197	19469.060547
69.696701	4485.390137
74.694397	4885.859863
92.995499	5383.350098
95.951797	15512.669922
112.985397	25516.560547
113.0606	80578.179688
119.310799	3986.929932
176.538605	4318.209961
201.2883	11644.089844
202.873993	12619.94043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126182
PEPMASS=115.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3463 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CCC(=O)O
INCHI=InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=FGKJLKRYENPLQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126182
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126182
SCANS=6571
51.120602	3160.860107
51.521599	3095.429932
60.608799	3313.199951
60.913898	4002.570068
66.510696	3669.580078
71.013496	12713.410156
82.322601	3289.949951
84.938301	5935.5
85.416603	3525.26001
90.405502	3850.310059
97.930901	532431.0
98.021698	4056.219971
99.925102	7781.97998
105.070099	3544.969971
114.933899	345618.09375
115.076202	804135.1875
141.681396	3743.75
183.681702	3690.379883
201.072205	9468.799805
201.289902	7504.459961
202.872299	8442.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126183
PEPMASS=115.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3463 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CCC(=O)O
INCHI=InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=FGKJLKRYENPLQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126183
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126183
SCANS=6572
51.722698	3354.830078
59.013699	5145.47998
71.013702	10493.69043
71.049797	3626.889893
81.935997	4599.629883
90.076302	3145.860107
97.931099	485542.5
99.9254	7983.600098
114.934097	339527.0
115.076302	783703.375
161.228806	4319.52002
201.072205	6097.620117
201.289597	5117.100098
202.872299	4282.27002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126184
PEPMASS=115.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3463 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)CCC(=O)O
INCHI=InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=FGKJLKRYENPLQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126184
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126184
SCANS=6573
59.013599	4711.799805
71.013603	11029.950195
84.364197	3416.929932
84.938499	6841.0
97.930901	463406.6875
99.925301	8363.200195
114.933899	324360.0
115.0037	4448.390137
115.076202	745405.5
201.070297	8315.330078
206.352402	4109.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126185
PEPMASS=171.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3800 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCC(CC)CCC(=O)O
INCHI=InChI=1S/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
INCHIAUX=PWKJMPFEQOHBAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126185
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126185
SCANS=6574
59.014	16723.349609
63.845699	7410.350098
68.6045	8301.540039
86.139999	9008.280273
120.628403	9076.55957
121.487801	7840.899902
153.128693	11208.200195
171.139099	2777727.0
173.485397	14071.44043
201.071198	15674.650391
201.286697	18988.470703
202.874802	19004.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126186
PEPMASS=115.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2429 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)C(=O)O
INCHI=InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=OXQGTIUCKGYOAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126186
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126186
SCANS=6575
57.134399	3985.73999
59.0135	4490.740234
59.5028	3557.570068
61.955898	5028.359863
71.013496	10147.669922
84.938499	6205.509766
88.394997	4205.52002
97.930901	513479.09375
99.925499	7431.72998
114.933899	333109.0
115.076103	1195974.0
157.722107	5306.399902
171.064499	4571.0
173.504898	6356.529785
201.070206	6982.319824
201.290802	11224.259766
202.871399	12187.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126187
PEPMASS=115.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2429 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)C(=O)O
INCHI=InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=OXQGTIUCKGYOAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126187
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126187
SCANS=6576
51.789902	4848.759766
71.013901	9713.419922
84.938499	6345.919922
97.931099	514241.59375
114.933998	346166.90625
115.076302	1313334.0
201.071304	8656.469727
201.290894	15602.719727
202.871094	14777.150391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126188
PEPMASS=115.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2429 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)C(=O)O
INCHI=InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=OXQGTIUCKGYOAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126188
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126188
SCANS=6577
51.150501	4508.430176
71.013702	12356.589844
81.101799	4944.759766
84.9384	6223.129883
95.049301	5255.560059
97.930901	599165.875
99.925598	12565.959961
114.933899	395540.09375
115.076103	1330818.0
162.199005	6497.120117
201.070908	13547.629883
201.290207	16508.269531
202.872101	18848.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126189
PEPMASS=115.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2429 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)C(=O)O
INCHI=InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=OXQGTIUCKGYOAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126189
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126189
SCANS=6578
61.434799	4002.929932
68.3918	4321.700195
71.013702	14064.849609
78.864403	4098.799805
84.938499	8761.0
90.844101	6044.100098
97.930901	676784.875
99.925102	7788.640137
102.657303	4895.439941
102.803497	4418.640137
105.694099	4718.950195
114.933899	445997.8125
115.076103	1174286.0
201.072006	6024.259766
201.290497	14610.75
202.872299	15857.860352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126190
PEPMASS=115.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2429 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(CC)C(=O)O
INCHI=InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
INCHIAUX=OXQGTIUCKGYOAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126190
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126190
SCANS=6579
52.260899	4534.160156
71.013496	13289.870117
71.049797	4986.200195
84.9384	9590.0
86.657997	4623.100098
97.930901	778604.0
99.925697	9346.049805
114.933899	520107.0
115.076103	1090339.0
122.614998	5534.839844
177.626907	5221.649902
197.875793	5654.25
201.070206	7936.02002
201.290604	11527.419922
202.871506	11762.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126191
PEPMASS=129.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=n-heptanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCC(=O)O
INCHI=InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
INCHIAUX=MNWFXJYAOYHMED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126191
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126191
SCANS=6580
55.605598	3491.02002
57.0345	3874.889893
58.993801	4630.189941
62.261501	3558.870117
68.995697	7481.359863
73.351196	3328.709961
76.2938	3691.26001
85.029404	5818.959961
85.065804	10319.280273
89.654602	3364.040039
128.997192	7712.950195
129.092102	563228.6875
152.251694	3960.129883
168.822205	3512.159912
172.718597	4474.97998
201.070206	5801.459961
201.289795	8925.040039
202.871506	6985.649902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126192
PEPMASS=145.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Monomethyl glutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)CCCC(=O)O
INCHI=InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)
INCHIAUX=IBMRTYCHDPMBFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126192
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126192
SCANS=6581
59.0135	637593.8125
59.315399	7499.549805
60.255402	8229.429688
61.5839	7577.870117
62.433201	6997.879883
68.876801	10838.330078
69.034203	5626584.0
69.0411	165169.59375
69.192299	11050.25
70.208298	8473.980469
71.013496	181941.40625
71.358704	7232.529785
73.029099	641451.6875
80.9953	65674.953125
83.891602	7345.759766
113.0242	1876154.0
137.766998	8995.209961
144.991699	10381.0
145.050598	39659.171875
200.873093	8485.910156
201.071396	12266.25
201.291794	19835.650391
202.870499	22636.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126193
PEPMASS=145.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Monomethyl glutaric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)CCCC(=O)O
INCHI=InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)
INCHIAUX=IBMRTYCHDPMBFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126193
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126193
SCANS=6582
59.0135	637685.0
60.8176	7518.330078
64.039101	8349.55957
68.876801	14804.230469
69.034203	5698688.0
69.0411	151902.296875
69.192001	11645.679688
71.013496	170088.09375
73.029099	670847.3125
80.9953	63547.191406
84.032898	7883.359863
84.077301	9340.450195
102.232903	8601.429688
107.105301	8297.139648
113.0242	1983916.0
116.672501	9329.349609
144.964798	8487.230469
145.050293	51672.660156
175.381897	8657.570312
201.070694	20729.550781
201.292297	21691.75
202.869202	27465.560547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126194
PEPMASS=145.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Monomethyl glutaric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COC(=O)CCCC(=O)O
INCHI=InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)
INCHIAUX=IBMRTYCHDPMBFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126194
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126194
SCANS=6583
52.899799	7177.890137
69.034302	462111.8125
103.297302	9777.660156
106.413902	9283.959961
113.0242	9498210.0
173.485306	12704.660156
201.070999	13144.740234
202.870407	15597.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126195
PEPMASS=157.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Methyl-n-octanoic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126195
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126195
SCANS=6584
57.9757	46947.089844
59.013802	454898.90625
60.0173	12070.150391
61.018002	34725.050781
61.9883	108470.796875
76.969902	5515.100098
78.966301	9842.910156
82.944199	71487.492188
83.028801	5613.47998
84.959801	26871.300781
95.050003	24711.839844
96.976402	9241.75
97.931198	505602.3125
98.938599	6408.02002
99.925697	76225.726562
102.016502	6093.310059
111.240997	6562.049805
112.954803	186370.0
113.911499	10809.650391
114.934097	877567.375
115.902496	7031.549805
116.928497	16373.240234
125.928703	5660.200195
131.921799	33384.75
156.894806	13111.540039
156.944794	91811.328125
157.123505	1465551.0
157.901001	51197.71875
168.941696	5843.459961
201.069595	12271.349609
201.2901	14670.240234
202.871704	13022.55957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126196
PEPMASS=157.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Methyl-n-octanoic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126196
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126196
SCANS=6585
57.975601	54368.558594
59.013802	439055.1875
60.0173	8836.0
61.018002	43851.679688
61.9883	116198.101562
69.034599	5503.060059
78.966499	8763.530273
82.944199	76941.328125
84.9599	24855.019531
86.528702	5560.379883
95.050102	19195.529297
96.976303	16144.290039
97.931198	531426.625
99.925697	78341.046875
110.938797	9148.019531
112.954903	202242.5
113.911301	10425.360352
114.934097	915952.375
115.902901	16303.790039
116.9282	20773.529297
125.966499	6584.120117
131.921799	29528.779297
139.891403	7557.419922
156.895004	11871.490234
156.944794	93485.609375
157.123505	1543598.0
157.901199	64402.441406
173.504196	10868.019531
201.290695	10217.530273
202.870193	9852.490234
204.360001	7399.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126197
PEPMASS=157.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Methyl-n-octanoic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126197
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126197
SCANS=6586
56.202099	7210.660156
57.975399	73718.796875
59.013599	398700.3125
60.016998	8881.950195
60.3148	6803.859863
61.017899	23437.130859
61.988098	81010.921875
62.501099	7599.669922
63.919899	7236.75
82.944	74069.398438
84.959602	30058.410156
89.331299	7174.490234
93.015404	7965.240234
95.050301	15983.709961
95.288399	7502.310059
96.9767	10679.740234
97.931	495807.09375
99.925598	99836.117188
100.372398	8128.47998
112.954697	201742.203125
113.9114	9611.610352
114.933899	920408.8125
115.902603	15768.889648
116.928596	16737.939453
131.134995	8843.910156
131.921494	40910.941406
139.8918	11304.660156
156.894699	20130.789062
156.944702	104887.203125
157.123398	1425887.0
157.901001	77333.453125
201.072098	8441.540039
201.290604	24362.25
202.872498	24656.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126198
PEPMASS=157.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Methyl-n-octanoic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126198
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126198
SCANS=6587
57.9757	88031.898438
58.8354	6165.649902
59.013802	426075.90625
60.017101	10285.530273
61.018002	34296.078125
61.514702	6244.0
61.9883	69786.921875
62.6175	6443.609863
78.966499	8905.639648
82.944298	71982.632812
84.959801	21462.130859
95.050201	10761.80957
96.9767	19305.769531
97.931198	477677.90625
99.925697	143260.203125
112.954903	188283.40625
113.060898	7267.060059
113.911102	23276.779297
114.934097	942106.3125
115.902901	18215.689453
116.928299	13235.280273
131.921906	52237.019531
139.8918	8024.890137
156.894897	13947.25
156.944794	94445.960938
157.123596	1008928.0
157.901199	105497.398438
173.504501	7114.120117
201.071198	9498.990234
201.291702	14611.459961
202.869995	18191.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126199
PEPMASS=157.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Methyl-n-octanoic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126199
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126199
SCANS=6588
57.975601	68632.539062
59.013802	404812.59375
60.0172	9968.700195
61.018002	32479.039062
61.988201	68179.476562
78.966202	8762.519531
82.944099	75089.710938
84.959801	13969.469727
91.745499	4877.169922
92.995697	6750.129883
93.014801	9386.339844
95.050003	12089.160156
96.132797	6057.759766
96.976303	9979.759766
97.931198	489523.3125
98.939301	5961.0
99.925697	116758.398438
108.122704	4808.25
110.439102	5443.609863
110.939201	5996.040039
112.954803	193319.5
113.910896	15068.740234
114.934097	876917.375
115.902702	22408.150391
116.928398	17634.439453
119.965897	5233.009766
126.781097	5570.640137
130.830994	4679.299805
131.921799	55286.019531
139.8918	17440.560547
156.894897	15542.959961
156.944794	95754.546875
157.123596	840706.375
157.901093	86070.601562
201.291107	14849.019531
202.871002	16409.550781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126200
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoisovaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(=O)C(=O)O
INCHI=InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
INCHIAUX=QHKABHOOEWYVLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126200
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126200
SCANS=6589
61.6394	7336.02002
69.643997	8288.139648
71.013496	10043.049805
71.050003	21500.859375
73.740303	9746.530273
97.930901	468545.8125
99.925102	10263.429688
114.9338	322159.8125
115.031403	11050.19043
115.039803	192518.703125
180.266296	7638.779785
201.071304	17020.919922
201.281204	9339.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126201
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoisovaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(=O)C(=O)O
INCHI=InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
INCHIAUX=QHKABHOOEWYVLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126201
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126201
SCANS=6590
71.049896	23684.400391
97.930901	466864.09375
114.933899	330049.6875
115.039803	222576.703125
134.456894	7756.939941
153.008896	8210.80957
201.071198	25373.470703
201.289597	16386.900391
202.872299	21301.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126202
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoisovaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(=O)C(=O)O
INCHI=InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
INCHIAUX=QHKABHOOEWYVLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126202
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126202
SCANS=6591
56.712002	7669.25
71.050003	36372.429688
72.933296	8454.94043
73.6492	7122.169922
87.0075	10530.419922
96.987297	8021.080078
97.930901	541053.8125
99.978798	15864.570312
114.933899	396590.1875
115.002197	34193.710938
115.039803	339436.3125
132.834	10075.679688
164.804703	9690.120117
201.071198	17037.740234
201.293304	12633.599609
202.869598	15028.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126203
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoisovaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(=O)C(=O)O
INCHI=InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
INCHIAUX=QHKABHOOEWYVLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126203
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126203
SCANS=6592
53.9687	288573.6875
59.3172	278306.3125
69.294899	270465.0
71.050102	22545610.0
87.045097	1518573.0
110.392303	348730.6875
144.469894	311932.6875
201.071396	579457.3125
201.287704	1568451.0
202.875107	1645434.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126204
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoisovaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(=O)C(=O)O
INCHI=InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
INCHIAUX=QHKABHOOEWYVLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126204
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126204
SCANS=6593
71.049896	23158210.0
83.801697	295895.09375
87.044701	1340046.0
87.502098	323975.40625
123.866501	299461.40625
141.849503	372327.0
201.072006	483017.59375
201.291	1040780.0
202.871796	868629.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126205
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoisovaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(=O)C(=O)O
INCHI=InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
INCHIAUX=QHKABHOOEWYVLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126205
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126205
SCANS=6594
54.101799	278651.59375
71.049896	26281940.0
80.8433	294393.90625
87.044701	1432589.0
201.070999	502644.0
201.291397	1234669.0
202.870499	1226761.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126206
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoisovaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(=O)C(=O)O
INCHI=InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
INCHIAUX=QHKABHOOEWYVLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126206
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126206
SCANS=6595
71.049896	22382110.0
87.044701	1256673.0
96.086197	364620.5
107.684998	376323.09375
120.6353	331997.8125
201.070496	711123.6875
201.290298	822949.125
202.872604	833300.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126207
PEPMASS=115.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=alpha-Ketoisovaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(=O)C(=O)O
INCHI=InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
INCHIAUX=QHKABHOOEWYVLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126207
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126207
SCANS=6596
61.063	423084.5
71.049896	20795900.0
87.044701	1128155.0
97.833199	354668.6875
201.072006	570910.3125
201.287094	1738019.0
202.472	353600.90625
202.875	1684640.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126208
PEPMASS=295.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=C19:1 (CIS-10) ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCCCC/C=C\CCCCCCCCC(=O)O
INCHI=InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21)/b10-9-
INCHIAUX=BBOWBNGUEWHNQZ-KTKRTIGZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126208
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126208
SCANS=6597
58.006001	7134.120117
59.013699	21797.949219
60.5219	12598.860352
61.988201	20389.400391
63.346298	9055.700195
68.6418	8077.189941
72.531303	8770.889648
74.087799	8384.360352
95.050301	11439.599609
107.766296	8771.509766
111.044998	8079.149902
116.928299	29594.130859
129.001495	10951.269531
135.598297	8818.040039
155.628098	10324.469727
165.057098	23065.210938
176.896103	20260.369141
183.028107	12410.820312
194.905396	12926.929688
201.290695	28104.789062
202.871002	27644.589844
207.175003	13716.860352
230.985397	11515.610352
259.817291	15895.450195
276.821014	39614.570312
277.255188	16814.919922
277.818604	18604.990234
293.873199	52356.539062
294.82959	10834.040039
295.264099	21738120.0
296.267609	956661.8125
296.663605	42392.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126209
PEPMASS=115.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-Hexanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)O
INCHI=InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
INCHIAUX=FUZZWVXGSFPDMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126209
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126209
SCANS=6598
53.000801	3971.350098
54.560799	4188.810059
56.745998	3517.73999
66.636002	3337.189941
68.655602	3845.850098
71.013702	12743.629883
73.5308	3530.120117
79.180901	3395.75
80.693901	3660.790039
84.938499	6411.830078
97.931099	642687.0
99.925797	9221.379883
105.722801	3695.290039
114.934097	435268.3125
115.076401	1166615.0
120.331398	3936.909912
168.743607	4019.23999
174.895905	4598.990234
201.070908	5326.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126210
PEPMASS=115.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-Hexanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)O
INCHI=InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
INCHIAUX=FUZZWVXGSFPDMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126210
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126210
SCANS=6599
53.9245	5013.740234
62.860001	5220.459961
71.013702	11972.269531
84.9384	11022.019531
95.3489	5209.970215
97.930901	677598.625
99.925598	7688.5
100.735497	6020.100098
104.858101	4886.240234
107.534798	5170.02002
109.915497	4810.839844
114.933899	450939.90625
115.076202	1133428.0
201.071304	5921.569824
202.871597	6216.22998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126211
PEPMASS=115.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-Hexanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)O
INCHI=InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
INCHIAUX=FUZZWVXGSFPDMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126211
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126211
SCANS=6600
66.273499	3975.570068
68.623001	3370.590088
71.013496	7702.359863
84.938301	7137.319824
97.930901	591987.125
99.925003	12893.19043
114.933899	419279.6875
115.076103	1071726.0
164.604401	5635.890137
201.285095	10382.320312
202.876602	10359.30957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126212
PEPMASS=115.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-Hexanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)O
INCHI=InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
INCHIAUX=FUZZWVXGSFPDMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126212
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126212
SCANS=6601
71.013702	9496.570312
87.480103	3779.590088
97.931099	625010.625
99.925697	7599.5
109.0383	3809.860107
114.933998	398875.3125
115.076302	1085278.0
131.098495	4555.660156
185.846298	3967.030029
201.070908	7420.240234
201.288101	6416.75
202.872406	5099.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126213
PEPMASS=115.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-Hexanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)O
INCHI=InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
INCHIAUX=FUZZWVXGSFPDMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126213
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126213
SCANS=6602
53.000801	3971.350098
54.560799	4188.810059
56.745998	3517.73999
66.636002	3337.189941
68.655602	3845.850098
71.013702	12743.629883
73.5308	3530.120117
79.180901	3395.75
80.693901	3660.790039
84.938499	6411.830078
97.931099	642687.0
99.925797	9221.379883
105.722801	3695.290039
114.934097	435268.3125
115.076401	1166615.0
120.331398	3936.909912
168.743607	4019.23999
174.895905	4598.990234
201.070908	5326.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126214
PEPMASS=115.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-Hexanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)O
INCHI=InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
INCHIAUX=FUZZWVXGSFPDMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126214
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126214
SCANS=6603
53.9245	5013.740234
62.860001	5220.459961
71.013702	11972.269531
84.9384	11022.019531
95.3489	5209.970215
97.930901	677598.625
99.925598	7688.5
100.735497	6020.100098
104.858101	4886.240234
107.534798	5170.02002
109.915497	4810.839844
114.933899	450939.90625
115.076202	1133428.0
201.071304	5921.569824
202.871597	6216.22998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126215
PEPMASS=115.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-Hexanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)O
INCHI=InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
INCHIAUX=FUZZWVXGSFPDMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126215
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126215
SCANS=6604
66.273499	3975.570068
68.623001	3370.590088
71.013496	7702.359863
84.938301	7137.319824
97.930901	591987.125
99.925003	12893.19043
114.933899	419279.6875
115.076103	1071726.0
164.604401	5635.890137
201.285095	10382.320312
202.876602	10359.30957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126216
PEPMASS=115.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1-Hexanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)O
INCHI=InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
INCHIAUX=FUZZWVXGSFPDMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126216
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126216
SCANS=6605
71.013702	9496.570312
87.480103	3779.590088
97.931099	625010.625
99.925697	7599.5
109.0383	3809.860107
114.933998	398875.3125
115.076302	1085278.0
131.098495	4555.660156
185.846298	3967.030029
201.070908	7420.240234
201.288101	6416.75
202.872406	5099.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126217
PEPMASS=119.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Thiapentanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCCC(=O)O
INCHI=InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
INCHIAUX=CAOMCZAIALVUPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126217
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126217
SCANS=6606
58.8894	25701.869141
59.0135	22208270.0
59.017101	721478.375
59.0187	630057.8125
59.138	20362.369141
99.925102	13262.740234
101.923698	129602.703125
101.930199	14846.040039
118.926598	73284.90625
119.016998	18887.830078
173.484299	5446.470215
184.977402	4563.029785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126218
PEPMASS=119.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Thiapentanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCCC(=O)O
INCHI=InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
INCHIAUX=CAOMCZAIALVUPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126218
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126218
SCANS=6607
58.889099	12833.919922
59.013699	24224190.0
59.138802	11225.740234
99.9254	12540.30957
101.923897	134016.59375
101.930099	16785.570312
118.926804	82738.726562
118.9347	7563.810059
119.017097	20881.009766
139.282303	4394.669922
151.817993	3796.080078
173.485596	8114.859863
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126219
PEPMASS=119.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Thiapentanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCCC(=O)O
INCHI=InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
INCHIAUX=CAOMCZAIALVUPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126219
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126219
SCANS=6608
58.887901	16916.839844
59.0135	23590900.0
59.0187	728467.625
59.1395	20179.050781
99.925301	11855.879883
101.923798	126837.703125
101.930099	16964.789062
118.926498	69994.28125
119.016899	19193.660156
146.024796	7721.27002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126220
PEPMASS=119.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Thiapentanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCCC(=O)O
INCHI=InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
INCHIAUX=CAOMCZAIALVUPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126220
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126220
SCANS=6609
58.8885	55733.148438
59.0135	23486000.0
59.018799	825451.375
59.136398	4788.390137
59.138901	56935.761719
76.9702	5801.680176
99.925201	10455.69043
101.923798	139388.0
101.930199	16252.769531
118.926598	75936.476562
119.016998	22543.859375
207.367706	3357.860107
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126221
PEPMASS=119.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Thiapentanoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCCC(=O)O
INCHI=InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
INCHIAUX=CAOMCZAIALVUPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126221
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126221
SCANS=6610
58.765202	6763.970215
58.889	33277.828125
59.013599	23343940.0
59.018902	592304.625
59.072201	6387.919922
59.1385	33841.730469
59.164001	5467.569824
99.9254	12710.469727
101.923698	127582.703125
101.930099	13322.519531
118.926598	82717.203125
118.934402	5616.160156
119.016899	20636.199219
173.487503	5361.459961
192.790298	3749.860107
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126222
PEPMASS=149.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydratropic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccccc1)C(=O)O
INCHI=InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
INCHIAUX=YPGCWEMNNLXISK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126222
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126222
SCANS=6611
57.975601	170806.203125
63.604401	47573.859375
74.096397	52419.28125
89.816399	60981.640625
105.0709	3729354.0
149.059998	112757.0
176.998596	66251.40625
201.070602	92489.890625
201.287903	229165.59375
202.874695	241731.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126223
PEPMASS=149.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydratropic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccccc1)C(=O)O
INCHI=InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
INCHIAUX=YPGCWEMNNLXISK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126223
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126223
SCANS=6612
57.975498	108185.296875
62.978298	70944.53125
90.931999	73201.757812
105.0709	3398324.0
109.574898	76152.90625
149.061096	132219.296875
201.070908	103742.0
201.2892	359794.5
202.872604	335450.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126224
PEPMASS=149.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydratropic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccccc1)C(=O)O
INCHI=InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
INCHIAUX=YPGCWEMNNLXISK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126224
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126224
SCANS=6613
56.229198	41851.71875
80.721199	30800.330078
101.039497	31976.310547
105.070702	12346290.0
141.199203	38203.078125
158.260696	34193.550781
201.070602	64469.039062
201.291199	79864.476562
202.872192	75674.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126225
PEPMASS=149.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydratropic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccccc1)C(=O)O
INCHI=InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
INCHIAUX=YPGCWEMNNLXISK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126225
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126225
SCANS=6614
54.052502	31394.789062
78.119202	28325.820312
89.874802	26034.0
93.034103	33121.558594
98.015602	28925.570312
101.896202	29586.380859
105.070702	11230860.0
109.675003	27905.279297
184.061295	33669.691406
201.071106	59667.878906
201.289597	112767.101562
202.872299	115633.101562
204.005295	34382.53125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126226
PEPMASS=149.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydratropic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccccc1)C(=O)O
INCHI=InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
INCHIAUX=YPGCWEMNNLXISK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126226
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126226
SCANS=6615
85.627602	32855.699219
104.773499	35959.0
105.0709	9703187.0
201.070496	54855.179688
201.288605	127944.296875
202.873901	115665.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126227
PEPMASS=149.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydratropic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccccc1)C(=O)O
INCHI=InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
INCHIAUX=YPGCWEMNNLXISK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126227
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126227
SCANS=6616
50.0056	24918.619141
51.8409	29126.539062
66.814301	28597.849609
88.277496	28856.160156
105.070801	8985085.0
108.108597	33270.640625
201.2892	88967.890625
202.872803	92733.0625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126228
PEPMASS=149.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hydratropic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccccc1)C(=O)O
INCHI=InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
INCHIAUX=YPGCWEMNNLXISK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126228
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126228
SCANS=6617
52.802799	23400.539062
59.187599	24283.890625
75.563499	23784.699219
76.888901	26980.960938
104.030899	24266.640625
105.070702	7969620.0
106.056	24809.810547
144.7966	26472.210938
201.071594	41323.410156
201.290604	86058.867188
202.871399	69593.546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126229
PEPMASS=121.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Benzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)O
INCHI=InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
INCHIAUX=WPYMKLBDIGXBTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126229
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126229
SCANS=6618
50.899399	7819.569824
56.230099	7747.830078
59.0135	176292.09375
60.016899	22343.570312
61.0177	182639.59375
75.326698	9627.94043
76.305099	8653.480469
77.039803	16321.679688
120.663902	19047.0
121.029198	11132030.0
121.395798	16423.900391
124.1688	9624.019531
155.180298	9611.879883
169.756393	9493.330078
201.292206	10218.5
202.871307	13338.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126230
PEPMASS=121.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Benzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)O
INCHI=InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
INCHIAUX=WPYMKLBDIGXBTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126230
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126230
SCANS=6619
59.0135	168650.09375
60.0168	20134.699219
61.0177	161016.796875
74.645897	9040.05957
77.039703	16528.869141
96.767097	8378.599609
106.770599	9033.490234
108.698997	10117.219727
114.700798	8439.230469
118.112396	8014.560059
120.663101	13789.780273
121.029198	10956530.0
121.3974	14265.530273
134.830399	8976.910156
139.528107	9727.969727
201.070908	14027.429688
201.290298	8740.780273
202.872604	10157.030273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126231
PEPMASS=116.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocyamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126231
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126231
SCANS=6620
55.0298	1728344.0
55.033001	73343.703125
59.013599	11342.80957
72.009102	5012.27002
72.056396	28632.349609
73.849403	13220.900391
74.024399	12154050.0
74.199898	13383.660156
89.013702	5930.27002
89.575104	4562.029785
98.035599	16704.929688
99.019402	27622.580078
99.925697	7014.359863
100.391197	4710.379883
116.026398	4588.859863
116.037697	6343.100098
116.046204	104195.796875
123.3237	5620.589844
170.157898	4626.939941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126232
PEPMASS=116.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocyamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126232
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126232
SCANS=6621
52.978802	6804.359863
55.0298	2256761.0
55.032902	83932.460938
55.0345	67555.65625
72.056503	38122.171875
73.848701	25659.410156
74.024399	15863500.0
74.2006	29826.480469
80.025299	8809.349609
98.035599	26654.220703
99.019501	34659.621094
116.046204	151829.296875
186.292007	7625.209961
201.287506	12287.769531
202.875793	10305.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126233
PEPMASS=116.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocyamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126233
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126233
SCANS=6622
53.0429	8657.049805
55.0298	2056166.0
55.034599	71115.90625
70.870499	9234.870117
72.056396	37365.21875
73.849297	26970.800781
74.024399	15120840.0
74.031898	406304.09375
74.200203	22080.599609
89.014603	11387.400391
97.478996	9300.200195
98.0355	33544.371094
99.0196	23254.810547
103.310799	8590.570312
108.096298	7969.419922
115.060303	8418.839844
116.037903	10206.169922
116.046303	136985.296875
201.289307	11452.259766
202.873001	14747.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126234
PEPMASS=116.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocyamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126234
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126234
SCANS=6623
55.0298	1306118.0
55.033001	45402.480469
59.013599	12828.919922
72.056396	24790.400391
73.848999	19885.140625
74.024399	9877383.0
74.2005	22856.130859
98.035599	15618.379883
99.019501	24249.980469
116.046303	79876.398438
188.027496	9453.030273
201.289307	19142.080078
202.873398	26342.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126235
PEPMASS=116.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocyamine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126235
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126235
SCANS=6624
55.0298	279538.90625
55.0331	9904.150391
59.013599	14018.780273
59.068699	4871.919922
72.056396	5696.009766
74.024399	2192199.0
89.014099	8577.389648
91.150803	6105.939941
98.035797	5857.609863
99.925201	12742.490234
100.970596	5817.310059
115.592201	5609.359863
116.025803	7501.169922
116.046402	22174.210938
126.434998	5550.77002
171.007095	5087.799805
202.867996	7133.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126236
PEPMASS=116.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocyamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126236
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126236
SCANS=6625
50.271702	3374.169922
53.779099	3769.01001
70.063301	5069.97998
73.849403	12951.389648
74.024399	7376113.0
74.200203	14481.290039
98.0355	16891.279297
99.0196	6632.870117
146.161301	4316.310059
148.347107	3541.850098
201.289505	8256.160156
202.873199	8606.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126237
PEPMASS=116.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocyamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126237
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126237
SCANS=6626
54.2994	6652.580078
73.849701	14557.379883
74.024597	10229550.0
74.199898	14572.929688
98.035698	21925.529297
99.019501	13486.860352
106.568199	7403.839844
168.865799	6594.100098
201.072205	7312.47998
201.291306	10388.040039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126238
PEPMASS=116.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glycocyamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)NC(=N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126238
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126238
SCANS=6627
53.911499	8227.400391
59.876598	8959.459961
61.022202	8516.320312
63.867001	7423.799805
70.934898	8617.919922
74.024399	2333741.0
81.3908	7149.069824
98.2052	9137.570312
100.276199	7914.720215
114.803703	7650.509766
146.094406	8029.870117
201.290497	12786.900391
202.871994	10348.44043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126239
PEPMASS=130.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Creatine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126239
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126239
SCANS=6628
74.024696	7917.22998
86.024696	9815.150391
86.072098	9822.679688
87.813103	29027.789062
88.040001	10537340.0
88.267799	31691.720703
88.273399	5830.319824
97.027603	36502.121094
102.927399	5609.22998
103.833801	5411.609863
112.051498	43626.78125
130.061905	40316.320312
162.959595	5633.390137
201.290695	15291.290039
202.872192	16271.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126240
PEPMASS=130.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Creatine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126240
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126240
SCANS=6629
60.707199	5642.859863
74.024498	7353.439941
82.122398	7306.109863
86.024399	7149.100098
87.813004	8612.830078
88.040001	6906284.0
88.267998	8792.030273
97.027702	24932.75
112.051598	29474.650391
130.062103	23681.699219
130.087006	6016.97998
130.625	5806.52002
163.980896	5604.97998
201.071106	7720.450195
201.290802	9351.969727
202.872192	9699.110352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126241
PEPMASS=130.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Creatine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126241
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126241
SCANS=6630
51.544399	4380.029785
56.3116	5501.350098
60.671299	4611.419922
74.024498	8285.740234
88.040001	3586057.0
97.027702	11457.769531
110.229599	5127.459961
112.051399	15175.990234
119.249702	4507.399902
130.062393	14151.830078
169.925201	5587.759766
199.778305	5738.890137
201.071701	4330.330078
201.292099	9007.320312
202.870804	9734.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126242
PEPMASS=130.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Creatine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126242
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126242
SCANS=6631
57.162998	5894.47998
73.855202	7012.080078
74.0243	8316.730469
88.040001	2083450.0
95.205399	5696.910156
160.430496	6780.990234
165.285706	7375.549805
185.300995	6425.089844
201.071793	8386.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126243
PEPMASS=130.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Creatine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(CC(=O)O)C(=N)N
INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126243
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126243
SCANS=6632
52.256302	3894.560059
62.6619	3507.409912
74.024399	10708.330078
82.695198	3217.850098
88.040001	314550.1875
112.051003	3859.959961
112.083801	3380.969971
132.919693	3289.449951
138.746002	3451.72998
139.254105	3664.550049
150.247406	4047.76001
201.069397	4098.180176
201.287796	7810.029785
202.873795	10696.80957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126244
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=scyllo-Inositol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-
INCHIAUX=CDAISMWEOUEBRE-CDRYSYESSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126244
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126244
SCANS=6633
51.023998	4601.589844
53.9221	3491.560059
55.0187	107283.703125
57.034302	42027.789062
57.975601	7681.879883
59.013599	273370.40625
68.9981	5614.680176
69.034401	32000.320312
71.013603	167405.796875
73.029198	83092.867188
75.008797	7227.700195
79.018799	6002.080078
81.0345	3540.179932
83.013496	34042.789062
84.990601	9827.209961
85.029198	109696.601562
87.008499	544320.3125
89.024101	28235.019531
92.995697	4885.52002
95.013603	12953.410156
97.029099	28353.369141
99.008499	165212.0
100.016296	7408.930176
101.024101	55726.050781
109.724197	3708.23999
111.008698	8219.580078
113.024399	22394.519531
114.100998	4180.600098
117.019203	58621.359375
123.008598	5109.189941
125.016403	3187.300049
125.0242	35006.691406
129.019394	13395.44043
141.019104	39013.410156
148.249207	3936.139893
158.551697	3288.889893
158.940704	5546.140137
159.029907	17558.300781
161.045502	411103.8125
177.040207	6761.399902
179.055893	330340.90625
179.071701	18015.560547
179.608002	3480.310059
201.287201	11820.900391
202.875504	10547.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126245
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=scyllo-Inositol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-
INCHIAUX=CDAISMWEOUEBRE-CDRYSYESSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126245
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126245
SCANS=6634
55.0187	93686.109375
57.034401	39697.160156
59.013599	272915.3125
68.998199	7855.5
69.0345	27539.830078
71.013603	170069.59375
73.029297	72752.796875
75.008698	6351.640137
79.018997	6743.970215
83.013603	33887.589844
84.990501	7740.259766
85.029297	113886.398438
87.008499	530206.0
89.0242	31128.310547
95.013603	13378.139648
97.029198	38493.460938
99.008499	159692.703125
100.016701	5677.990234
101.024101	56364.351562
111.0084	7918.700195
113.0242	23514.609375
117.011902	4948.549805
117.019203	71595.40625
125.0243	34095.910156
129.019394	12596.730469
141.019104	41053.171875
159.0298	27279.210938
161.045502	435687.8125
177.0401	8493.070312
179.056	335056.6875
179.071701	18624.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126246
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=scyllo-Inositol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-
INCHIAUX=CDAISMWEOUEBRE-CDRYSYESSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126246
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126246
SCANS=6635
55.018799	84585.257812
57.0345	30531.160156
57.975601	7730.97998
58.146099	5538.430176
59.013802	240836.90625
68.9981	6610.830078
69.0345	22607.919922
71.009499	7028.049805
71.013802	140536.09375
73.029404	62150.191406
79.018898	8938.259766
83.013802	31779.419922
84.991203	6955.75
85.029503	103043.296875
87.008698	453134.8125
89.024399	21616.5
95.013901	7234.549805
97.029404	23345.580078
99.008598	139443.796875
100.016998	5638.72998
101.0243	51093.378906
113.024696	16397.529297
117.019203	60631.210938
125.024597	35470.640625
129.019699	9656.240234
141.019302	35156.808594
159.030197	18585.779297
161.0457	340384.40625
173.502808	11080.009766
177.039597	8044.689941
179.056	267155.59375
179.071701	16718.960938
201.289902	23418.839844
202.873093	20179.900391
202.936798	6254.810059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126247
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=scyllo-Inositol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-
INCHIAUX=CDAISMWEOUEBRE-CDRYSYESSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126247
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126247
SCANS=6636
52.855801	4702.5
55.0187	58413.429688
56.1535	4241.279785
57.034401	17589.710938
57.975498	4766.02002
59.013699	162309.0
68.998199	7100.379883
69.034401	9687.700195
71.013702	85829.140625
73.029297	46721.421875
77.535202	4856.970215
79.019096	5167.540039
83.013702	17006.339844
84.990501	9333.580078
85.029297	62583.601562
87.008598	280475.40625
89.024101	10255.469727
95.013702	5508.049805
97.029198	20756.359375
99.008499	84832.53125
101.0243	31348.109375
113.024597	13918.129883
113.547203	5314.910156
117.019203	33376.800781
125.024498	17499.650391
129.019806	5276.890137
141.019104	21873.359375
159.029694	12433.049805
161.045502	232124.90625
164.032898	5882.399902
179.056	158786.296875
179.071701	16468.800781
201.069794	6270.529785
201.291	8467.389648
202.871307	9414.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126248
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=scyllo-Inositol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-
INCHIAUX=CDAISMWEOUEBRE-CDRYSYESSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126248
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126248
SCANS=6637
55.0186	29568.490234
57.034199	14891.320312
57.975399	11168.280273
59.0135	101297.296875
68.151001	4508.740234
69.034698	4130.0
71.009903	4231.439941
71.013496	40423.859375
73.029198	18495.830078
83.013496	9406.360352
84.990196	9442.580078
85.029099	36438.839844
87.0084	152076.59375
89.023903	5764.470215
97.028801	6337.27002
99.0084	38504.871094
101.0243	15366.570312
113.024101	8287.080078
117.019096	15391.929688
125.0242	8150.109863
141.019104	10879.030273
159.029694	5764.839844
161.045593	121051.796875
173.485306	9156.889648
179.056	91364.453125
179.071899	16633.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126249
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=scyllo-Inositol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-
INCHIAUX=CDAISMWEOUEBRE-CDRYSYESSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126249
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126249
SCANS=6638
59.013802	8886.219727
73.029404	5642.149902
75.008797	8850.69043
79.409897	3519.570068
85.029503	24201.759766
87.008698	154195.5
95.013901	3810.360107
97.029297	13364.839844
99.008598	48330.449219
101.024597	16835.480469
105.019203	3896.110107
113.0242	9773.780273
117.019302	101044.5
120.057999	11432.089844
122.967102	3798.050049
125.024498	15011.389648
129.019394	26839.589844
131.034805	5654.660156
135.004898	3543.530029
135.081497	12108.299805
141.019196	107187.0
147.029907	9335.299805
159.029999	118108.796875
160.4841	4758.160156
161.045593	2187234.0
161.608093	3851.139893
177.9245	3655.77002
201.071396	5637.970215
201.291595	12032.019531
202.870193	13608.870117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126250
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=scyllo-Inositol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-
INCHIAUX=CDAISMWEOUEBRE-CDRYSYESSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126250
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126250
SCANS=6639
51.713299	3740.919922
52.6478	3334.360107
59.013802	8256.349609
64.061203	4233.970215
73.029602	4448.540039
75.008904	5893.180176
85.029503	20855.339844
87.008698	124496.703125
97.029404	11530.30957
99.008598	36277.921875
100.338402	3260.659912
100.801598	3805.320068
101.0242	14638.660156
113.024498	6492.850098
117.019302	89486.226562
117.028397	6739.790039
120.057999	10629.589844
125.0243	9465.410156
129.019394	17483.769531
131.0354	5153.490234
135.081604	14629.519531
141.019302	75622.367188
143.761993	4376.839844
147.0298	7878.169922
159.029999	102490.0
160.482407	4181.870117
161.045593	1829085.0
161.611298	3959.689941
201.288696	16293.629883
202.873795	15864.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126251
PEPMASS=130.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-norleucine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126251
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126251
SCANS=6640
58.689301	7801.439941
74.024902	17143.050781
82.065903	51319.460938
84.081497	85976.429688
85.1325	9274.25
113.060898	14840.370117
125.724098	8859.959961
129.678894	11749.790039
130.087204	5544444.0
130.496201	12184.179688
164.736893	9981.620117
201.290298	31093.910156
202.871399	29538.339844
207.426193	9397.299805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126252
PEPMASS=130.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-norleucine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126252
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126252
SCANS=6641
74.024696	10963.179688
82.065903	43610.429688
84.081299	65009.191406
106.550797	9693.290039
113.060799	18628.160156
130.087204	4371243.0
174.9478	11952.549805
201.070206	11603.629883
201.290802	26732.900391
202.871506	19249.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126253
PEPMASS=130.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-norleucine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126253
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126253
SCANS=6642
69.488503	9653.169922
71.852501	10886.589844
76.5411	9246.169922
77.466499	11359.330078
78.713898	10614.389648
82.066002	46765.519531
84.081703	49308.101562
113.060799	15957.580078
130.087296	3747195.0
201.289795	18933.230469
202.871704	16454.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126254
PEPMASS=130.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-norleucine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126254
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126254
SCANS=6643
53.758801	7285.209961
54.835098	7668.529785
56.987301	7660.660156
74.024399	9039.730469
82.065804	30886.869141
84.081497	57469.128906
95.543602	8169.319824
113.060997	18959.609375
130.087204	3607406.0
201.289795	18273.509766
202.871399	14350.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126255
PEPMASS=130.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-norleucine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126255
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126255
SCANS=6644
74.024498	10699.589844
82.065804	23872.849609
84.081398	47766.859375
113.0606	13406.370117
130.087204	3316769.0
146.342407	8122.77002
160.075897	6896.680176
201.070801	10718.179688
201.288498	20257.509766
202.872894	16644.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126256
PEPMASS=130.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(+)-norleucine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126256
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126256
SCANS=6645
74.024399	13281.790039
77.040298	3940.530029
82.066002	19387.160156
84.081497	134850.59375
112.0765	10955.05957
113.0606	19496.5
130.087296	16480.400391
173.485504	6144.700195
189.805893	3508.090088
201.071701	5237.399902
202.878403	4008.189941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126257
PEPMASS=136.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminobenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126257
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126257
SCANS=6646
54.943901	4627.959961
75.382599	3802.050049
80.913696	4068.199951
81.952797	4391.779785
82.960503	7145.060059
88.0196	3966.52002
92.050201	2380831.0
94.980598	4343.379883
98.414001	4110.169922
108.045601	4348.620117
109.941803	176808.90625
135.945007	55251.210938
135.970505	11067.259766
136.040207	1115900.0
165.337997	4292.939941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126258
PEPMASS=136.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminobenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126258
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126258
SCANS=6647
56.904202	6357.109863
82.589104	7060.089844
82.9608	8641.110352
92.050201	2494111.0
92.2118	7278.040039
92.520798	7766.819824
94.980003	8542.450195
106.056503	6484.350098
106.954803	7877.759766
109.010902	7730.290039
109.941803	189393.796875
135.2117	7097.990234
135.945007	57242.089844
136.040207	1127879.0
201.287796	16732.859375
202.873901	16121.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126259
PEPMASS=136.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminobenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126259
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126259
SCANS=6648
51.410599	8021.649902
82.960602	16678.730469
92.050201	2574388.0
93.616203	8593.410156
109.941803	196310.40625
135.945007	60109.769531
135.970703	13091.969727
136.040207	1184178.0
168.753799	8693.019531
201.290298	28470.050781
202.871796	24219.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126260
PEPMASS=136.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminobenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126260
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126260
SCANS=6649
62.603401	9480.219727
82.9608	14692.849609
92.050201	1974929.0
109.941902	176729.0
125.657402	10436.660156
125.669502	10905.400391
135.945099	44002.03125
135.970795	14485.240234
136.040207	875863.125
150.472504	10811.969727
201.290405	21967.789062
202.872803	23002.119141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126261
PEPMASS=136.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminobenzoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126261
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126261
SCANS=6650
65.998299	11205.209961
74.5784	7498.580078
82.960701	17193.800781
88.208	7120.430176
92.050201	1279394.0
109.941803	100491.703125
112.153297	7356.950195
131.289993	7003.77002
135.894104	18160.939453
135.945007	38011.910156
135.9711	14554.150391
136.040207	598293.875
148.0634	8287.94043
178.938202	7512.890137
201.070297	9616.269531
201.290802	21751.070312
202.871796	15095.790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126262
PEPMASS=136.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminobenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126262
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126262
SCANS=6651
50.422001	5685.390137
58.5159	5786.799805
66.4981	5865.549805
67.838402	6133.02002
90.679703	5439.439941
92.050201	2712806.0
95.501404	6188.620117
101.703598	4975.640137
136.040497	8640.160156
146.685501	6677.370117
201.071106	8374.679688
201.290802	20440.210938
202.871399	18631.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126263
PEPMASS=136.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminobenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126263
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126263
SCANS=6652
50.8857	7140.620117
57.622898	8013.689941
81.028	6835.450195
82.807198	7350.970215
92.050201	1036895.0
93.090698	7652.049805
166.470398	7267.879883
179.845795	7245.129883
201.070694	10067.040039
201.287506	25523.310547
202.875107	27347.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126264
PEPMASS=136.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-Aminobenzoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(=O)O)N
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126264
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126264
SCANS=6653
67.682098	3485.419922
82.960503	5777.399902
92.050201	501207.0
201.071198	8045.069824
201.288696	10693.540039
202.873001	8048.959961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126265
PEPMASS=156.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=tranexamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)C(=O)O)CN
INCHI=InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-
INCHIAUX=GYDJEQRTZSCIOI-LJGSYFOKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126265
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126265
SCANS=6654
53.4244	4149.919922
58.888901	5144.919922
59.013802	1496467.0
59.139099	4163.279785
60.017101	535794.3125
61.018101	4681.959961
68.066704	4013.929932
76.970001	35864.511719
77.969498	28962.470703
78.965698	12598.19043
94.9804	10358.919922
95.640701	4154.140137
95.980003	18759.550781
96.976097	29500.699219
97.931	4619.169922
104.099503	4798.430176
114.934402	8950.490234
120.866997	5746.640137
155.567001	6897.75
155.947098	44573.46875
156.102997	2220069.0
156.944595	9163.269531
201.288193	17109.970703
202.873398	15164.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126266
PEPMASS=111.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)C(=O)O
INCHI=InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
INCHIAUX=SMNDYUVBFMFKNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126266
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126266
SCANS=6655
52.9291	65199.449219
56.416401	67043.3125
56.664001	68242.117188
65.002899	1844099.0
66.528099	71925.15625
66.867996	73402.5625
67.0186	61464072.0
67.169998	84668.1875
72.825897	61302.890625
111.008499	3219272.0
185.181305	64177.960938
201.290298	156411.796875
202.871994	126343.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126267
PEPMASS=111.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)C(=O)O
INCHI=InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
INCHIAUX=SMNDYUVBFMFKNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126267
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126267
SCANS=6656
53.044701	58934.339844
59.013599	55817.019531
65.002998	2229303.0
65.335197	53644.589844
66.867302	95264.0625
67.0186	63653360.0
67.025002	1626681.0
67.170403	87220.296875
106.8442	59709.480469
108.969498	61417.21875
111.008499	3274970.0
138.925507	59120.640625
142.716904	59114.878906
201.071106	85108.789062
201.288498	100638.898438
202.874893	119347.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126268
PEPMASS=111.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)C(=O)O
INCHI=InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
INCHIAUX=SMNDYUVBFMFKNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126268
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126268
SCANS=6657
65.002899	2255565.0
67.0186	66812520.0
88.543198	72754.828125
95.189499	73034.5625
111.008499	3476214.0
123.298401	77477.976562
125.3918	68645.203125
156.802795	82628.90625
173.484894	70755.867188
178.014297	71782.171875
188.493195	77233.609375
201.071396	143435.796875
202.678299	80107.570312
205.844406	76191.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126269
PEPMASS=111.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)C(=O)O
INCHI=InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
INCHIAUX=SMNDYUVBFMFKNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126269
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126269
SCANS=6658
57.991501	86670.09375
65.002998	2016490.0
66.867203	158855.40625
67.0186	66836120.0
67.025101	1846396.0
67.170403	139747.40625
75.203796	81320.171875
106.091103	77124.9375
109.177299	73018.648438
111.008499	3426854.0
201.287399	215734.90625
202.875198	254871.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126270
PEPMASS=111.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)C(=O)O
INCHI=InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
INCHIAUX=SMNDYUVBFMFKNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126270
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126270
SCANS=6659
56.992802	65005.148438
60.365501	56972.410156
63.3894	66086.882812
65.002899	2000078.0
67.0186	61809712.0
82.358299	67788.859375
90.394501	65646.09375
93.413101	66904.171875
108.744797	60399.308594
110.388802	71931.851562
111.008499	3324946.0
145.149506	81511.851562
159.942993	65284.371094
201.070694	157110.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126271
PEPMASS=111.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Furoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(oc1)C(=O)O
INCHI=InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
INCHIAUX=SMNDYUVBFMFKNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126271
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126271
SCANS=6660
54.0056	3048.52002
54.7383	3804.129883
67.0186	1540489.0
67.025002	39213.949219
96.0103	3558.27002
128.236099	3895.810059
135.506302	4299.47998
180.270401	4425.02002
201.290298	15822.980469
202.871506	13664.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126272
PEPMASS=388.492
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetrasodium 4-acetamido-5-hydroxy-6-[(E)-{7-sulfonato-4-[(E)-(4-sulfonatophenyl)diazenyl]-1-naphthyl}diazenyl]-1,7-naphthalenedisulfonate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(c2c1c(c(c(c2)S(=O)(=O)[O-])/N=N/c3ccc(c4c3cc(cc4)S(=O)(=O)[O-])/N=N/c5ccc(cc5)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
INCHI=InChI=1S/C28H21N5O14S4.4Na/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38;;;;/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;/q;4*+1/p-4/b31-30+,33-32+;;;;
INCHIAUX=GMMAPXRGRVJYJY-TWEFBAQVSA-J
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126272
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126272
SCANS=6661
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79.957298	572226.0
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210.0112	18921.080078
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214.036102	9531.169922
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221.085495	15796.75
222.013	37158.179688
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228.049393	12002.25
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293.011292	12398.44043
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297.046997	16053.219727
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310.041687	76177.84375
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312.034485	13832.730469
313.041412	105385.5
314.0448	19336.609375
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339.507385	52150.128906
340.039886	54414.121094
341.046906	105386.398438
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342.050903	12274.080078
343.954193	65945.070312
344.958496	11119.969727
347.504608	17654.949219
348.512512	35375.191406
349.014008	14919.80957
358.977509	52848.050781
359.987	10419.80957
360.580994	10977.679688
365.48291	150518.203125
365.984802	49278.839844
366.481415	18396.419922
367.487213	35354.441406
367.984497	11349.80957
370.966492	26823.599609
372.977905	10400.139648
374.487793	39335.230469
379.486389	166265.0
379.987396	83262.796875
380.486603	21646.720703
388.491608	1647335.0
388.993011	620474.875
389.490692	266049.59375
389.998901	37749.261719
404.004089	10068.419922
405.009613	23938.949219
406.017395	14877.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126273
PEPMASS=388.492
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetrasodium 4-acetamido-5-hydroxy-6-[(E)-{7-sulfonato-4-[(E)-(4-sulfonatophenyl)diazenyl]-1-naphthyl}diazenyl]-1,7-naphthalenedisulfonate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(c2c1c(c(c(c2)S(=O)(=O)[O-])/N=N/c3ccc(c4c3cc(cc4)S(=O)(=O)[O-])/N=N/c5ccc(cc5)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
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SPECTRUMID=CCMSLIB00006126273
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126273
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430.548615	9317.139648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126274
PEPMASS=388.492
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tetrasodium 4-acetamido-5-hydroxy-6-[(E)-{7-sulfonato-4-[(E)-(4-sulfonatophenyl)diazenyl]-1-naphthyl}diazenyl]-1,7-naphthalenedisulfonate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)Nc1ccc(c2c1c(c(c(c2)S(=O)(=O)[O-])/N=N/c3ccc(c4c3cc(cc4)S(=O)(=O)[O-])/N=N/c5ccc(cc5)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
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SPECTRUMID=CCMSLIB00006126274
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126274
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535.930115	9256.110352
658.541382	9842.740234
709.042725	9172.389648
750.5448	8881.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126275
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AI8940000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cccc(c1)CC(=O)O
INCHI=InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
INCHIAUX=LEGPZHPSIPPYIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126275
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126275
SCANS=6664
54.2402	72707.5625
92.026398	352898.40625
105.7416	152911.40625
106.042099	73483744.0
106.3442	143628.296875
121.029198	558669.875
121.065598	35711368.0
201.070099	108070.601562
201.288895	210847.203125
202.873703	227864.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126276
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AI8940000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cccc(c1)CC(=O)O
INCHI=InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
INCHIAUX=LEGPZHPSIPPYIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126276
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126276
SCANS=6665
57.7603	61276.558594
85.311401	62464.621094
92.026398	279570.09375
105.742203	143051.203125
106.042099	73458624.0
106.3433	142930.203125
120.7006	76193.789062
121.029198	667111.625
121.065697	40726280.0
121.433403	92655.640625
160.396606	81252.25
187.154999	77921.796875
201.070999	78904.632812
201.289703	223782.09375
202.871796	223074.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126277
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AI8940000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cccc(c1)CC(=O)O
INCHI=InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
INCHIAUX=LEGPZHPSIPPYIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126277
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126277
SCANS=6666
50.563702	72035.28125
92.026398	392614.5
105.742699	115782.601562
106.042198	84571376.0
121.029198	757314.0
121.065697	39792380.0
201.291702	116462.101562
202.871201	141431.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126278
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AI8940000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cccc(c1)CC(=O)O
INCHI=InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
INCHIAUX=LEGPZHPSIPPYIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126278
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126278
SCANS=6667
62.0956	69233.257812
92.026199	351572.8125
104.437897	86767.507812
106.042099	81927760.0
112.611603	71246.179688
121.029198	719160.375
121.065598	39775520.0
183.097397	74946.210938
201.070206	113462.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126279
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AI8940000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cccc(c1)CC(=O)O
INCHI=InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
INCHIAUX=LEGPZHPSIPPYIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126279
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126279
SCANS=6668
56.8489	73843.15625
59.192501	67713.757812
65.724899	83916.976562
69.678398	72368.0625
81.721298	82768.109375
92.026199	322537.90625
98.162598	72005.8125
105.742203	145443.796875
106.042099	70504944.0
106.343597	97488.6875
121.029297	586229.125
121.065697	34006632.0
201.069504	135914.5
201.289795	224478.90625
202.871994	223391.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126280
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AI8940000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cccc(c1)CC(=O)O
INCHI=InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
INCHIAUX=LEGPZHPSIPPYIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126280
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126280
SCANS=6669
70.596001	7646.569824
71.296501	8812.490234
75.575203	8257.400391
76.245598	7695.370117
103.359299	9520.230469
106.042297	73581.367188
120.698799	44385.03125
121.065598	23379760.0
121.4338	43403.03125
122.068901	17717.789062
137.035202	30051.570312
147.044998	12374.410156
165.055496	29600.380859
193.884399	8843.120117
201.069794	10528.419922
201.288406	27767.630859
202.873306	24591.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126281
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AI8940000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cccc(c1)CC(=O)O
INCHI=InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
INCHIAUX=LEGPZHPSIPPYIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126281
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126281
SCANS=6670
53.653599	43791.460938
66.954597	44441.949219
106.041901	112527.101562
120.699997	71994.601562
121.065598	45205072.0
121.432899	56855.859375
201.070999	94667.773438
201.291901	142608.203125
202.869995	142429.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126282
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AI8940000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cccc(c1)CC(=O)O
INCHI=InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
INCHIAUX=LEGPZHPSIPPYIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126282
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126282
SCANS=6671
106.042099	117422.0
121.065598	44538232.0
201.071503	87643.679688
201.290497	126357.0
202.871796	132814.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126283
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AI8940000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cccc(c1)CC(=O)O
INCHI=InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
INCHIAUX=LEGPZHPSIPPYIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126283
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126283
SCANS=6672
50.6259	71675.59375
51.300999	77285.65625
53.848	69035.109375
65.050499	63683.691406
68.756104	64339.988281
104.153801	60476.210938
120.698799	72775.359375
121.065598	31246220.0
201.069794	113090.398438
201.288696	204134.40625
202.873398	194114.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126284
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AI8940000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cccc(c1)CC(=O)O
INCHI=InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
INCHIAUX=LEGPZHPSIPPYIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126284
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126284
SCANS=6673
50.611301	59904.089844
54.9244	72001.507812
86.349899	58682.519531
88.281097	61512.179688
119.924698	57557.789062
121.065697	18491460.0
201.070602	110356.101562
201.283493	61074.640625
207.464798	68277.976562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126285
PEPMASS=237.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-3,4,5-Trimethoxycinnamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1OC)OC)/C=C/C(=O)O
INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126285
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126285
SCANS=6674
64.550201	451791.3125
103.054703	1660708.0
105.070503	2453016.0
115.054802	710253.625
118.041901	1696514.0
119.049797	1181341.0
131.050095	3252749.0
133.065796	6890044.0
134.037598	706401.3125
178.0634	1908916.0
179.071106	652792.625
193.087494	1050989.0
201.071106	1074582.0
201.290497	1314014.0
202.871597	1608502.0
222.053696	1736004.0
237.076797	12427330.0
237.102997	938171.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126286
PEPMASS=237.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-3,4,5-Trimethoxycinnamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1OC)OC)/C=C/C(=O)O
INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126286
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126286
SCANS=6675
61.0434	430958.0
66.445602	391148.1875
69.003998	388366.1875
92.098503	498386.8125
97.901199	416254.90625
103.055099	2931833.0
105.070801	3512493.0
115.055397	1082804.0
118.042297	1741216.0
119.050003	1587811.0
131.050095	3914244.0
132.827606	416467.1875
133.065796	7834437.0
134.037399	1004932.0
135.0457	537315.8125
149.060699	612291.1875
162.032196	1334044.0
178.0634	2508382.0
179.071106	1083787.0
193.087097	1294778.0
201.071198	623905.375
201.287796	1163449.0
202.874298	1252036.0
222.053207	1956788.0
230.183899	435602.8125
237.076797	18043420.0
238.081207	511171.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126287
PEPMASS=237.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-3,4,5-Trimethoxycinnamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1OC)OC)/C=C/C(=O)O
INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126287
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126287
SCANS=6676
63.129299	397387.5
103.055	2115129.0
105.070602	2981425.0
115.054901	1409647.0
118.042099	2063172.0
119.050201	1122351.0
121.781197	398040.1875
131.050003	3172032.0
133.065796	7258225.0
134.037704	1065186.0
173.502197	947680.6875
178.063904	1817015.0
179.070908	962103.0
187.221298	449333.09375
193.086502	726512.8125
201.070496	1001090.0
201.2901	1729055.0
202.870895	1711282.0
204.961594	458676.90625
222.052994	1012411.0
223.710403	457861.59375
237.076904	13068550.0
244.352402	433930.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126288
PEPMASS=237.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-3,4,5-Trimethoxycinnamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1OC)OC)/C=C/C(=O)O
INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126288
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126288
SCANS=6677
72.483597	485490.5
77.940201	485158.40625
81.350601	461168.40625
103.055099	1795107.0
105.070801	3706439.0
115.055	1343374.0
118.042	1967502.0
119.050003	1140978.0
131.050201	3859461.0
133.065903	8524996.0
134.037292	975651.875
162.031601	630595.1875
178.063507	2283766.0
179.071304	1157003.0
193.087006	1125515.0
199.840698	475451.1875
201.070297	980371.6875
201.292007	606629.125
202.870804	738102.3125
222.053299	2086581.0
237.076706	17310330.0
246.030594	526622.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126289
PEPMASS=237.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-3,4,5-Trimethoxycinnamic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1OC)OC)/C=C/C(=O)O
INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126289
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126289
SCANS=6678
54.905399	423695.1875
60.016899	421527.5
102.709297	460222.40625
103.055	2014117.0
105.070602	2495011.0
115.055099	919599.625
118.042099	1732487.0
119.050201	622227.5
131.050095	3344127.0
133.065796	6124729.0
134.037094	406681.8125
149.061005	831752.6875
162.032196	566365.625
173.481598	462733.5
178.0634	1425018.0
179.070694	812446.8125
193.087097	863661.875
201.500702	457392.90625
222.052795	1681118.0
237.076797	12769090.0
237.102798	823424.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126290
PEPMASS=237.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-3,4,5-Trimethoxycinnamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1OC)OC)/C=C/C(=O)O
INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126290
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126290
SCANS=6679
81.716202	234142.296875
103.055199	1652070.0
105.0709	4106790.0
115.055099	4857774.0
118.042297	1450566.0
119.050102	1494288.0
131.050293	13983930.0
133.065903	25255990.0
149.060699	1418594.0
161.061005	372454.59375
163.076508	1484081.0
178.063599	2549349.0
179.071396	7540020.0
193.087097	6978861.0
201.070908	484122.40625
201.289307	398293.59375
202.871506	445980.6875
222.053406	18383000.0
237.078003	316757.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126291
PEPMASS=237.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-3,4,5-Trimethoxycinnamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1OC)OC)/C=C/C(=O)O
INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126291
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126291
SCANS=6680
73.8088	335545.59375
86.258301	401821.40625
103.055298	1354627.0
105.064301	380805.6875
105.0709	6198236.0
106.311699	375155.8125
115.055099	4679885.0
118.042198	1675287.0
119.050102	1926603.0
120.916901	360149.5
131.0392	435042.59375
131.050201	16011180.0
133.065903	28850410.0
148.052795	489006.90625
149.060593	1871301.0
163.076401	2020727.0
178.0634	2546913.0
179.071304	9167616.0
193.087204	7151618.0
201.070496	660610.8125
201.290298	894768.6875
202.872803	911969.6875
222.053299	21080290.0
237.077103	422513.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126292
PEPMASS=237.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(E)-3,4,5-Trimethoxycinnamic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1OC)OC)/C=C/C(=O)O
INCHI=InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
INCHIAUX=YTFVRYKNXDADBI-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126292
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126292
SCANS=6681
71.4114	411264.40625
103.055199	2185990.0
105.0709	5970040.0
115.055199	5796142.0
118.042297	2214783.0
119.050201	1817574.0
131.0392	950965.5
131.050201	18575370.0
133.065903	32741480.0
149.060593	2660716.0
163.038406	412507.90625
163.076401	1852694.0
173.505005	830663.125
178.063293	2915013.0
179.071304	9915459.0
193.087006	8561695.0
201.072403	526064.375
201.290894	1498647.0
202.871506	1543701.0
222.053299	21735700.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126293
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=81439 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126293
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126293
SCANS=6682
55.0186	43050.050781
56.386002	8878.490234
57.034199	111457.703125
66.034599	208077.0
68.050201	172704.703125
71.013496	202792.40625
73.025299	10398.929688
73.029099	147616.0
82.024902	7861.279785
82.029404	128226.796875
84.045097	464565.59375
86.024498	20639.330078
86.060799	10207.490234
88.039902	13416.040039
99.008698	13747.849609
112.0401	415807.6875
128.035095	48370.140625
130.050705	5252740.0
130.460602	10141.280273
152.621399	10478.780273
201.289093	25187.369141
202.872406	17935.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126294
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=81439 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126294
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126294
SCANS=6683
55.0186	27933.089844
57.034199	101854.296875
57.6544	8341.849609
64.878098	7768.669922
66.034599	217571.296875
68.050201	183433.203125
68.621696	8150.009766
69.034203	10351.730469
71.013496	208157.90625
73.029099	154887.40625
82.024803	11907.25
82.029404	149211.796875
84.045097	524328.3125
84.499496	7139.02002
86.024696	16606.609375
88.040298	13021.469727
99.008301	24242.880859
112.040199	468097.3125
124.727303	8192.629883
128.0354	52849.949219
130.050705	5715555.0
201.070801	14745.480469
201.288895	23202.460938
202.873505	24616.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126295
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=81439 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126295
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126295
SCANS=6684
55.0186	36928.929688
57.034199	92602.289062
64.128304	8490.19043
66.034599	231049.40625
68.014397	8128.759766
68.050201	187308.5
71.013496	195013.296875
73.025398	9609.419922
73.029099	145639.40625
75.3797	7590.419922
81.063797	8680.099609
82.029404	146335.796875
84.045097	535893.625
86.024399	17675.259766
88.0401	13409.980469
99.008301	11516.980469
112.040199	436472.8125
112.418198	7978.899902
127.888	9747.339844
128.035095	63610.921875
129.644104	10760.160156
130.050705	5502313.0
130.460007	10651.360352
173.484604	9830.400391
201.070007	12499.019531
201.290802	32975.199219
202.870804	28767.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126296
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=81439 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126296
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126296
SCANS=6685
55.0186	33016.621094
57.034199	80994.296875
66.034599	180706.59375
68.050301	136293.40625
71.013496	166381.09375
73.029099	140952.09375
82.029404	106911.898438
84.045097	418998.0
86.0243	20602.619141
88.039902	21337.25
112.040199	343973.8125
128.035599	47158.46875
130.050797	4569001.0
201.071503	11074.419922
201.290802	13330.69043
202.869995	20191.939453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126297
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=81439 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126297
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126297
SCANS=6686
54.373901	6418.439941
55.0186	38604.808594
55.021599	10717.080078
57.034302	64447.378906
58.029499	7380.740234
66.034599	199257.59375
68.050301	136102.40625
71.013496	148307.5
71.793701	7275.870117
73.029198	105184.601562
82.029404	100806.796875
84.045097	393367.09375
86.024498	13906.740234
99.0084	16391.550781
112.040199	332150.0
128.035202	52280.5
129.642303	6599.930176
130.050797	4490722.0
131.502899	8042.649902
145.322205	7080.600098
180.845093	7794.879883
201.072495	8205.459961
201.287506	11010.780273
202.873703	11463.30957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126298
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=81439 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126298
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126298
SCANS=6687
56.670399	3817.699951
57.6595	4214.660156
66.034798	97373.773438
68.0504	97796.703125
68.458504	3522.959961
71.013702	43001.21875
72.263397	4207.959961
72.925201	4262.72998
73.029297	35792.261719
82.029602	9223.769531
84.045303	317228.90625
86.060699	7413.060059
88.040298	17967.300781
99.008598	7034.290039
103.2062	5098.040039
112.040298	596303.8125
119.476501	4567.580078
130.050903	8911.290039
170.441605	4447.669922
173.503494	4791.040039
201.070404	7818.189941
201.286896	14454.049805
202.875	15844.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126299
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=81439 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126299
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126299
SCANS=6688
58.646301	8318.040039
62.9203	9538.179688
66.034599	81273.0
68.050201	94862.15625
71.013496	48625.820312
73.029198	27024.310547
84.045097	268065.09375
86.061096	7308.060059
88.040703	16029.830078
92.487	7825.049805
112.040199	552560.875
114.721298	8154.990234
131.025208	8383.490234
172.623001	9446.410156
173.486298	13520.459961
201.071793	10506.969727
201.288605	38606.03125
202.873596	37638.808594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126300
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=81439 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126300
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126300
SCANS=6689
66.034798	76718.070312
68.0504	83256.203125
71.013702	42137.558594
73.029297	22378.009766
75.162697	8878.679688
80.919998	7225.390137
84.045303	226008.90625
88.040199	27823.009766
112.040398	447444.8125
117.008598	9592.129883
153.042999	8671.860352
173.505707	8797.530273
180.706604	9794.019531
187.308594	9762.629883
193.458801	8695.410156
201.071701	21163.939453
201.288193	33917.410156
202.873398	33507.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126301
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=81439 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126301
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126301
SCANS=6690
66.034599	60559.621094
68.050301	49591.199219
71.013496	29060.429688
73.029198	17939.349609
82.0299	5995.580078
84.045097	159869.703125
88.040298	19167.890625
108.444199	6110.209961
112.040199	330213.6875
201.072098	8958.849609
201.288803	31487.980469
202.873306	30446.400391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126302
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=81439 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](CN[C@H]1C(=O)O)O
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1
INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126302
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126302
SCANS=6691
51.2682	6778.52002
66.034599	44372.101562
68.050201	36587.449219
68.553596	5560.810059
71.013496	24389.140625
71.299599	5520.490234
73.029198	8836.089844
77.833397	5842.689941
77.868301	5555.680176
78.3088	5908.560059
82.047699	5024.540039
84.045097	134382.796875
88.040001	23184.779297
112.040199	261359.09375
173.484406	6619.259766
189.094803	5941.459961
201.072403	14023.660156
201.288101	26736.720703
202.873795	27214.470703
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126303
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2091472 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)
INCHIAUX=ZHMMPVANGNPCBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126303
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126303
SCANS=6692
56.734402	237316.296875
65.039497	549890.625
65.793701	198468.0
67.0541	174703.90625
71.013702	999962.875
76.773102	232034.5
91.055199	273296.59375
93.034401	17176830.0
93.070702	274974.8125
106.042397	2282693.0
119.050102	28985910.0
121.065804	14973380.0
121.076401	450210.09375
127.992996	280752.1875
150.031494	265167.1875
165.055695	9478274.0
190.250702	211800.59375
201.070999	502372.5
201.288895	649522.875
202.873001	686099.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126304
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2091472 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)
INCHIAUX=ZHMMPVANGNPCBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126304
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126304
SCANS=6693
57.0933	206361.296875
61.901299	205881.40625
65.039803	366678.5
67.363098	238412.5
71.013603	1094099.0
87.4198	248862.5
91.055298	386133.3125
92.302902	282699.40625
93.034302	19071180.0
93.070801	305261.6875
97.453598	228613.0
106.042297	2781727.0
117.034698	226119.203125
119.050102	34104272.0
121.065804	16594150.0
126.82	230684.296875
150.0327	515954.09375
165.055695	10013250.0
201.070496	295181.90625
201.288605	488512.09375
202.873398	424339.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126305
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2091472 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)
INCHIAUX=ZHMMPVANGNPCBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126305
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126305
SCANS=6694
61.192799	201830.0
65.039597	247015.59375
71.013702	1116039.0
88.643799	193736.90625
93.034401	16801390.0
93.070999	402934.3125
95.183197	251401.703125
106.035797	233733.703125
106.042397	2402701.0
110.856102	199376.90625
119.050102	29007610.0
121.065804	14091160.0
123.046097	211329.703125
135.932404	254541.5
150.032593	479365.1875
165.055801	9197844.0
170.423294	266870.0
173.501907	249960.40625
201.070908	363078.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126306
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2091472 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)
INCHIAUX=ZHMMPVANGNPCBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126306
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126306
SCANS=6695
53.847599	249160.09375
71.013603	919109.625
78.833603	215791.59375
79.055397	463251.5
93.034401	15105160.0
103.096703	264608.40625
106.042297	2012692.0
117.033997	315710.59375
119.050102	26289450.0
121.065804	12061340.0
127.958199	241165.90625
150.031494	393058.3125
165.055695	8400752.0
201.070908	489975.8125
201.292206	318332.40625
202.870407	391936.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126307
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2091472 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)
INCHIAUX=ZHMMPVANGNPCBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126307
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126307
SCANS=6696
62.694599	191556.796875
71.014	548195.125
85.035004	169479.40625
87.477097	175747.203125
91.055199	256759.0
93.034698	11837140.0
106.042801	1448828.0
119.0504	20855740.0
121.066101	9846926.0
165.055893	6289786.0
173.486298	294440.09375
201.070496	419396.6875
201.287796	546887.125
202.873993	569721.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126308
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2091472 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)
INCHIAUX=ZHMMPVANGNPCBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126308
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126308
SCANS=6697
50.3134	124462.296875
58.985199	187817.90625
59.808399	173502.703125
69.400803	148339.203125
71.013802	526030.6875
81.034401	686636.1875
84.762802	174200.40625
93.034401	811996.875
107.050003	229336.09375
119.050201	2234707.0
120.057701	194572.90625
121.065804	48575168.0
201.070694	316724.8125
201.288101	499892.59375
202.874405	545992.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126309
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2091472 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)
INCHIAUX=ZHMMPVANGNPCBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126309
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126309
SCANS=6698
71.013496	565579.875
81.034103	1131615.0
91.5224	189214.5
93.034103	1205220.0
119.050003	2758745.0
120.058098	365074.90625
121.065598	60968200.0
201.070602	499222.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126310
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2091472 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)
INCHIAUX=ZHMMPVANGNPCBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126310
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126310
SCANS=6699
64.1493	184907.40625
66.9011	169131.0
71.013702	482101.09375
73.979897	213664.703125
78.749298	174600.09375
81.034401	619857.3125
93.034599	696839.375
95.419403	171982.0
96.867699	158539.59375
97.447098	155695.5
107.049599	224182.0
119.041199	252173.296875
119.050102	1831052.0
121.065903	41320712.0
154.974106	160523.703125
160.748001	198547.796875
201.070694	242433.796875
201.291595	740522.5
202.871201	658872.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126311
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2091472 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)
INCHIAUX=ZHMMPVANGNPCBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126311
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126311
SCANS=6700
71.013603	470652.8125
71.976097	197116.0
81.034401	474321.40625
93.034203	590211.625
119.050102	1543083.0
121.065804	36947888.0
173.487701	300906.1875
201.070404	475886.90625
201.290298	635951.875
202.871902	671428.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126312
PEPMASS=165.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2091472 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(c1ccc(cc1)O)C(=O)O
INCHI=InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)
INCHIAUX=ZHMMPVANGNPCBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126312
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126312
SCANS=6701
57.3531	143927.5
61.939701	132345.90625
71.014	282275.0
81.0345	295106.6875
81.054298	156952.796875
93.034798	329039.6875
119.050003	1203106.0
120.057999	149510.59375
121.065804	21192840.0
136.2659	168825.40625
201.071503	222963.09375
201.289505	510093.40625
202.872696	459847.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126313
PEPMASS=173.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Indoleacetamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=N)O
INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126313
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126313
SCANS=6702
71.938797	8671.160156
76.969704	41241.558594
82.320503	9609.219727
94.980202	11742.889648
116.042099	12188.019531
116.0504	209527.296875
127.653099	9675.179688
128.050507	3468254.0
129.058304	159144.703125
129.6595	27668.759766
130.066101	13623120.0
130.474197	26572.919922
131.037796	34440.75
141.046097	19871.320312
143.061401	125047.601562
144.045593	25027.029297
145.076599	13888.230469
146.060898	715255.875
150.967407	10043.139648
154.947296	279833.09375
157.053497	34727.480469
172.063797	13833.589844
172.448196	33088.171875
173.071793	17942800.0
173.698898	34778.210938
174.074905	14888.05957
201.292603	20609.140625
202.871201	16650.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126314
PEPMASS=173.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Indoleacetamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=N)O
INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126314
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126314
SCANS=6703
76.969803	147836.0
89.122002	120661.5
116.050697	206026.796875
128.050705	2706924.0
130.066406	11399360.0
146.061096	605383.625
154.947403	631714.6875
173.072006	17209180.0
201.291107	747988.875
202.871002	740619.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126315
PEPMASS=173.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Indoleacetamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=N)O
INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126315
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126315
SCANS=6704
76.969803	70306.09375
116.050499	99816.0625
128.050598	1551355.0
129.058304	72751.773438
130.066193	6050894.0
131.0383	10041.169922
143.0616	56270.761719
146.061005	327714.8125
154.947296	528869.625
155.946503	14757.179688
157.053406	23026.109375
172.446396	11084.509766
172.957199	34998.109375
173.071793	7753891.0
173.701294	10097.370117
201.070801	12147.0
201.289001	17775.390625
202.873093	19315.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126316
PEPMASS=173.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Indoleacetamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=N)O
INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126316
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126316
SCANS=6705
71.938797	8671.160156
76.969704	41241.558594
82.320503	9609.219727
94.980202	11742.889648
116.042099	12188.019531
116.0504	209527.296875
127.653099	9675.179688
128.050507	3468254.0
129.058304	159144.703125
129.6595	27668.759766
130.066101	13623120.0
130.474197	26572.919922
131.037796	34440.75
141.046097	19871.320312
143.061401	125047.601562
144.045593	25027.029297
145.076599	13888.230469
146.060898	715255.875
150.967407	10043.139648
154.947296	279833.09375
157.053497	34727.480469
172.063797	13833.589844
172.448196	33088.171875
173.071793	17942800.0
173.698898	34778.210938
174.074905	14888.05957
201.292603	20609.140625
202.871201	16650.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126317
PEPMASS=173.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Indoleacetamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=N)O
INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126317
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126317
SCANS=6706
76.969803	147836.0
89.122002	120661.5
116.050697	206026.796875
128.050705	2706924.0
130.066406	11399360.0
146.061096	605383.625
154.947403	631714.6875
173.072006	17209180.0
201.291107	747988.875
202.871002	740619.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126318
PEPMASS=173.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Indoleacetamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc2c(c1)c(c[nH]2)CC(=N)O
INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126318
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126318
SCANS=6707
76.969803	70306.09375
116.050499	99816.0625
128.050598	1551355.0
129.058304	72751.773438
130.066193	6050894.0
131.0383	10041.169922
143.0616	56270.761719
146.061005	327714.8125
154.947296	528869.625
155.946503	14757.179688
157.053406	23026.109375
172.446396	11084.509766
172.957199	34998.109375
173.071793	7753891.0
173.701294	10097.370117
201.070801	12147.0
201.289001	17775.390625
202.873093	19315.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126319
PEPMASS=195.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AH0675000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1OC)CC(=O)O
INCHI=InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
INCHIAUX=WUAXWQRULBZETB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126319
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126319
SCANS=6708
93.034203	31701230.0
93.094101	225439.203125
121.029198	140816608.0
136.052704	117350600.0
151.076294	3069507.0
169.834396	233836.59375
201.070099	501774.1875
201.286896	644912.3125
202.874603	744465.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126320
PEPMASS=195.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AH0675000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1OC)CC(=O)O
INCHI=InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
INCHIAUX=WUAXWQRULBZETB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126320
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126320
SCANS=6709
65.003098	280944.09375
83.320602	241503.796875
93.034203	36260112.0
102.982697	232163.5
121.029198	161211200.0
121.395401	301043.40625
135.617798	243740.5
136.052704	126009904.0
151.076294	3974335.0
195.220703	267465.6875
201.290497	778593.625
202.871307	779008.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126321
PEPMASS=195.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AH0675000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1OC)CC(=O)O
INCHI=InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
INCHIAUX=WUAXWQRULBZETB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126321
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126321
SCANS=6710
51.673401	262898.0
58.8745	258106.59375
63.873199	247408.703125
64.404404	267172.0
65.002899	310855.6875
83.529701	261670.296875
88.000801	304225.90625
90.932098	234757.59375
91.4506	255779.09375
93.034203	36947980.0
98.348099	284649.6875
120.662903	260964.09375
121.029198	168206896.0
122.033203	292879.0
136.052704	121954896.0
137.055496	429334.3125
141.983398	240349.90625
151.076202	3399001.0
186.464294	294587.3125
201.071793	267582.90625
201.292999	809031.3125
202.869797	686608.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126322
PEPMASS=195.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AH0675000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1OC)CC(=O)O
INCHI=InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
INCHIAUX=WUAXWQRULBZETB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126322
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126322
SCANS=6711
51.8517	293892.8125
63.601601	295026.0
65.471497	288283.6875
74.554802	286149.40625
93.034203	38630480.0
111.329803	330740.6875
121.029297	154819504.0
136.052704	130374000.0
151.076401	3860477.0
163.625595	282287.8125
201.071899	376141.5
201.290497	884242.3125
202.871994	1218016.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126323
PEPMASS=195.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AH0675000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1OC)CC(=O)O
INCHI=InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
INCHIAUX=WUAXWQRULBZETB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126323
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126323
SCANS=6712
74.014999	303933.3125
93.034203	37531360.0
121.029297	166492800.0
121.677902	269018.5
130.992096	354175.3125
136.052704	137140192.0
151.076294	3766105.0
173.487595	425171.59375
189.315308	267964.40625
201.071396	428177.6875
201.289795	868077.3125
202.872696	644305.125
205.4991	306447.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126324
PEPMASS=195.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AH0675000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1OC)CC(=O)O
INCHI=InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
INCHIAUX=WUAXWQRULBZETB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126324
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126324
SCANS=6713
72.659203	168459.796875
80.166603	160765.296875
89.433296	176892.203125
121.029198	313054.0
136.052994	37712072.0
151.076508	79747616.0
195.065002	262146.5
201.288895	676885.125
202.873306	641786.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126325
PEPMASS=195.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AH0675000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1OC)CC(=O)O
INCHI=InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
INCHIAUX=WUAXWQRULBZETB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126325
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126325
SCANS=6714
65.316597	208718.296875
86.465302	196125.203125
121.029198	381626.90625
136.052994	42849328.0
151.076508	88604736.0
201.070007	341821.8125
201.289001	785862.0
202.872696	801262.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126326
PEPMASS=195.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AH0675000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1OC)CC(=O)O
INCHI=InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
INCHIAUX=WUAXWQRULBZETB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126326
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126326
SCANS=6715
52.499401	297924.1875
53.5061	237288.5
72.116798	262937.90625
91.854301	275280.6875
119.758301	266516.40625
121.029701	365831.0
121.949699	270821.3125
136.052902	44908808.0
151.076401	91539744.0
195.065796	317666.6875
201.290894	1067251.0
202.871094	868686.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126327
PEPMASS=195.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AH0675000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1OC)CC(=O)O
INCHI=InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
INCHIAUX=WUAXWQRULBZETB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126327
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126327
SCANS=6716
86.4366	230318.203125
104.910698	219206.203125
110.576698	224119.59375
121.028503	567501.3125
126.678596	259263.5
136.052994	39067860.0
149.927094	265481.8125
151.076508	78702840.0
195.066605	387051.6875
201.070999	265551.8125
201.289993	992832.625
202.871902	950697.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126328
PEPMASS=195.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=AH0675000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1ccc(cc1OC)CC(=O)O
INCHI=InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
INCHIAUX=WUAXWQRULBZETB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126328
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126328
SCANS=6717
56.4217	241180.0
58.723801	264369.3125
61.212601	389035.0
62.028702	256702.5
84.996399	291372.5
121.028801	436279.40625
130.033401	289966.5
136.052902	27770780.0
151.076401	59834060.0
201.071304	434053.90625
201.289093	891284.0
202.872604	813092.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126329
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DHA-S - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c(c(=O)o1)C(=O)C)[O-].[Na+]
INCHI=InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1
INCHIAUX=ZPNRBQVNNIDJHX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126329
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126329
SCANS=6718
57.034302	93997.601562
65.003098	96243.421875
80.026604	1811611.0
81.034401	3436571.0
83.013603	115312704.0
93.346901	97388.320312
108.021202	112768.898438
122.868202	94652.429688
123.045097	14996150.0
124.325203	100567.898438
125.0243	273360.40625
167.035004	3091308.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126330
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DHA-S - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c(c(=O)o1)C(=O)C)[O-].[Na+]
INCHI=InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1
INCHIAUX=ZPNRBQVNNIDJHX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126330
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126330
SCANS=6719
57.034302	120499.398438
65.002701	97680.507812
71.230202	113611.601562
80.026398	1681297.0
81.034203	3819222.0
82.805099	239098.203125
83.013496	117693000.0
83.222801	224454.90625
84.168701	106523.703125
108.0215	189163.0
110.852097	110570.296875
123.044998	15450060.0
125.023903	244070.703125
167.034897	3388257.0
201.070007	145652.59375
201.286499	330171.0
202.875702	358574.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126331
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DHA-S - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c(c(=O)o1)C(=O)C)[O-].[Na+]
INCHI=InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1
INCHIAUX=ZPNRBQVNNIDJHX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126331
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126331
SCANS=6720
51.285099	110014.5
54.538502	141530.59375
57.034199	105625.703125
65.003098	120790.898438
67.445198	105018.0
80.022003	143148.59375
80.026398	1987966.0
81.034203	3849876.0
82.806	211336.203125
83.013496	126444896.0
83.0224	3502119.0
83.222	246249.796875
108.021698	220331.0
123.044998	16161120.0
125.0243	188661.796875
167.034805	3536693.0
201.070099	199337.40625
201.291901	297487.3125
202.870407	354336.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126332
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DHA-S - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c(c(=O)o1)C(=O)C)[O-].[Na+]
INCHI=InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1
INCHIAUX=ZPNRBQVNNIDJHX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126332
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126332
SCANS=6721
54.8465	115277.898438
65.002998	121319.398438
70.265198	103810.101562
80.022003	120292.296875
80.026398	1832064.0
81.034203	3513092.0
83.013397	117381696.0
95.035202	103059.398438
108.021599	184305.203125
123.044899	15383060.0
125.0243	306109.8125
167.034897	3104905.0
182.685699	123264.101562
201.070297	235016.703125
201.293396	161068.0
202.8703	147524.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126333
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DHA-S - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c(c(=O)o1)C(=O)C)[O-].[Na+]
INCHI=InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1
INCHIAUX=ZPNRBQVNNIDJHX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126333
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126333
SCANS=6722
57.034401	126021.203125
65.003304	143717.796875
65.429398	120476.0
68.061996	93544.726562
68.331398	99672.15625
80.026398	1546824.0
81.034203	3441383.0
82.806297	178869.796875
83.013496	102722000.0
83.221802	137709.40625
108.020798	144177.5
123.044998	13244360.0
125.0243	278608.09375
161.475204	127058.398438
167.034805	2985798.0
201.071701	124012.296875
201.291702	292139.1875
202.871399	286186.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126334
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DHA-S - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c(c(=O)o1)C(=O)C)[O-].[Na+]
INCHI=InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1
INCHIAUX=ZPNRBQVNNIDJHX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126334
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126334
SCANS=6723
69.337402	12598.849609
80.026497	18926.320312
83.013496	1259171.0
85.107101	13374.360352
87.636002	15951.580078
101.138901	12755.849609
103.032997	13084.540039
122.670097	40088.25
123.044899	14919570.0
123.421799	39309.820312
124.048302	14873.830078
125.0243	189705.09375
188.823593	15261.839844
201.070496	30078.009766
201.290207	65653.640625
202.872101	66090.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126335
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DHA-S - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c(c(=O)o1)C(=O)C)[O-].[Na+]
INCHI=InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1
INCHIAUX=ZPNRBQVNNIDJHX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126335
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126335
SCANS=6724
65.003304	19341.869141
80.026703	27472.769531
83.013496	1251664.0
89.597099	11688.900391
94.5261	13159.650391
106.571503	13185.410156
122.669899	24888.179688
123.044899	14279610.0
123.4216	26653.509766
124.047501	26002.730469
125.0242	167057.703125
131.070404	13513.049805
148.501801	16166.519531
178.209793	12534.719727
188.916702	13854.580078
201.072906	16136.900391
201.289993	46927.710938
202.871796	41620.878906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126336
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DHA-S - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc(c(c(=O)o1)C(=O)C)[O-].[Na+]
INCHI=InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1
INCHIAUX=ZPNRBQVNNIDJHX-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126336
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126336
SCANS=6725
53.6022	7462.629883
57.662601	8529.0
65.003502	10112.620117
72.282303	7796.529785
80.018898	8497.969727
80.026901	23933.900391
81.034401	11196.879883
83.013496	990732.5
92.731598	7815.580078
121.595703	7912.069824
122.670998	11031.25
123.044899	11954190.0
125.0242	142397.796875
201.071793	18939.589844
201.291	15390.330078
202.871399	15847.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126337
PEPMASS=158.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1756493 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCN
INCHI=InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
INCHIAUX=UQXNEWQGGVUVQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126337
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126337
SCANS=6726
59.013599	78706.203125
60.016998	20477.539062
61.988098	273512.09375
79.046997	6258.779785
84.9338	5237.689941
84.938499	96580.820312
86.954102	32042.359375
99.925598	584018.375
112.933502	7942.609863
114.940399	8727.459961
114.949097	276468.6875
116.928398	1183742.0
158.118607	739264.875
158.939102	117206.101562
201.286606	18130.990234
202.875595	17857.730469
207.339096	6078.189941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126338
PEPMASS=158.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1756493 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCCC(=O)O)CCCN
INCHI=InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
INCHIAUX=UQXNEWQGGVUVQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126338
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126338
SCANS=6727
59.013699	5602.040039
61.988098	4970.27002
79.100502	4718.959961
97.991699	4760.919922
99.925301	13514.980469
114.948997	413179.90625
116.928299	687447.875
125.095398	5284.410156
155.951996	4608.370117
158.118805	21318.080078
158.939301	6949.930176
201.071396	9392.419922
202.8741	6487.970215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126339
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homovanillic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CC(=O)O
INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126339
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126339
SCANS=6728
57.558102	38579.550781
57.975498	108733.898438
68.879898	44220.070312
94.041901	95851.671875
95.049698	118284.601562
96.959999	58259.25
105.034698	58285.871094
108.0215	84859.507812
121.029198	275921.5
122.037102	2216574.0
123.0448	149603.5
136.053207	59679.519531
137.060593	3077757.0
180.879303	87718.703125
181.050598	424651.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126340
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homovanillic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CC(=O)O
INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126340
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126340
SCANS=6729
57.975399	145499.59375
75.694801	43205.53125
93.0345	52418.761719
94.041801	96817.046875
95.049797	82766.171875
107.0494	48036.308594
121.029297	225737.203125
122.037102	1988534.0
123.044899	147409.90625
136.052902	59944.550781
137.060593	2880101.0
149.315598	41168.96875
181.050293	361380.6875
201.072495	54582.648438
201.287506	108576.898438
202.873993	108791.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126341
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homovanillic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CC(=O)O
INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126341
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126341
SCANS=6730
55.692299	48992.671875
55.8484	38714.171875
56.181198	36564.0
57.975498	138014.59375
58.242401	41134.980469
84.917801	39685.320312
93.034203	43768.910156
94.042099	99123.210938
95.049896	113519.5
121.029198	223628.90625
122.037102	1755082.0
123.044998	63102.570312
137.060593	2466724.0
148.231506	56954.550781
154.517502	44907.199219
173.484497	88811.796875
177.083694	37182.238281
181.0504	365681.3125
186.197296	35381.628906
201.288406	122457.796875
202.872696	120386.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126342
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homovanillic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CC(=O)O
INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126342
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126342
SCANS=6731
51.961601	45363.269531
57.975601	107426.5
85.237198	40423.0
94.042	103729.5
95.050003	104205.203125
107.050003	58302.488281
116.933899	51740.75
121.029297	167799.59375
122.037102	1758088.0
123.044899	108736.5
137.060699	2160973.0
165.547104	42189.488281
180.878998	67415.296875
181.0504	359357.59375
201.070801	57135.378906
201.290207	96161.25
202.870499	109107.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126343
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homovanillic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CC(=O)O
INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126343
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126343
SCANS=6732
57.9753	154606.09375
65.238998	36447.621094
70.835701	40926.46875
77.012497	41819.480469
89.4263	35043.988281
93.034798	57798.980469
94.041901	102761.5
95.049797	127977.898438
105.0336	42337.851562
107.049896	65966.851562
116.934196	59182.71875
121.029198	213605.296875
122.027603	85977.703125
122.037102	1677044.0
123.044701	69821.226562
137.060593	2127811.0
173.485901	51513.460938
180.878006	59820.839844
181.050598	328549.40625
201.288895	144824.5
202.873596	145530.0
207.915405	44034.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126344
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homovanillic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CC(=O)O
INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126344
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126344
SCANS=6733
51.4464	321872.09375
87.785797	349787.8125
102.729599	309615.40625
107.050102	1961072.0
122.027603	588184.625
122.037102	11129100.0
123.044998	1910788.0
136.016403	473646.59375
136.620895	394924.5
137.060593	173687104.0
139.400497	395303.0
166.027206	542209.125
176.712799	339659.3125
193.999802	384606.09375
201.070206	642303.6875
201.291504	1386549.0
202.871094	1184169.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126345
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homovanillic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CC(=O)O
INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126345
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126345
SCANS=6734
56.468399	372952.09375
64.025299	369876.3125
67.265999	363480.0
107.050003	1918880.0
122.037102	12175260.0
123.044899	2188008.0
136.016205	408239.3125
136.621002	378101.90625
137.060593	193537408.0
137.504196	481635.8125
165.383194	329029.6875
166.0271	1193158.0
172.758499	360176.40625
172.776001	403113.90625
201.289795	1131038.0
202.871704	1080492.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126346
PEPMASS=181.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homovanillic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CC(=O)O
INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126346
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126346
SCANS=6735
57.431301	264586.1875
59.881901	328482.0
61.884399	272483.5
70.451103	277718.40625
92.469597	320308.0
107.049896	2144154.0
122.037102	11848900.0
123.0448	2053254.0
136.621201	336664.1875
137.060593	187458496.0
156.760193	363029.6875
166.026398	881151.375
201.291397	930416.625
202.870605	1116737.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126347
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homovanillic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CC(=O)O
INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126347
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126347
SCANS=6736
107.050003	1598072.0
122.037102	11497640.0
123.044899	2722400.0
136.015701	476238.5
137.060593	188092400.0
166.027496	889632.3125
201.070908	734056.625
201.288498	1171667.0
202.873901	1038523.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126348
PEPMASS=181.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homovanillic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(ccc1O)CC(=O)O
INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126348
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126348
SCANS=6737
66.966904	356374.8125
107.049896	1560733.0
122.037102	9142938.0
123.044899	1970111.0
136.620102	478431.40625
137.060593	155902896.0
137.504196	511018.1875
166.027496	850154.875
176.959198	413589.40625
201.071198	526635.0
201.289001	1535159.0
202.873398	1585763.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126349
PEPMASS=238.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucosamine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-QZABAPFNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126349
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126349
SCANS=6738
65.473801	6831.299805
69.602997	6742.5
71.013802	18156.619141
72.045601	20175.189453
82.029701	8471.200195
89.024399	140313.203125
89.106499	7876.419922
98.024902	13064.44043
99.764603	12648.959961
100.040298	5736320.0
100.317299	7927.879883
101.0243	135800.59375
101.0439	27298.509766
112.040497	239430.0
119.035004	861127.875
130.050995	9775.179688
132.066605	33223.269531
138.430099	8175.649902
142.050903	371122.0
145.000397	7271.910156
159.503693	12951.719727
160.0616	5976394.0
160.622101	8294.339844
161.064896	31333.480469
164.314804	6899.660156
164.984299	6763.779785
166.047501	7235.319824
173.486099	9269.610352
176.7108	6498.640137
178.072006	648863.125
179.055893	31760.189453
179.071396	7030.580078
201.070099	9441.790039
201.287399	21892.289062
202.875595	21602.960938
220.082108	43629.539062
226.410004	7492.640137
226.942307	7086.100098
237.870499	9187.799805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126350
PEPMASS=238.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucosamine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-QZABAPFNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126350
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126350
SCANS=6739
64.894096	8042.379883
71.013702	17638.660156
72.045403	17218.929688
89.0243	140773.40625
98.024597	15947.429688
100.040199	5237261.0
101.0243	133620.203125
101.043404	23901.060547
112.040497	216196.296875
119.034897	808963.3125
125.023201	9532.900391
126.698097	9132.070312
132.066696	28267.050781
142.050903	324593.5
160.0616	5582385.0
160.897003	10057.5
161.065399	11565.679688
173.501404	11301.5
178.072006	648100.625
179.055893	33468.550781
191.005005	8489.049805
200.937302	7633.580078
201.292999	15344.219727
202.870193	13594.669922
220.082504	41269.128906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126351
PEPMASS=238.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucosamine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-QZABAPFNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126351
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126351
SCANS=6740
71.013802	16561.800781
71.953903	8479.730469
89.024399	93601.617188
98.024696	16881.189453
100.040298	3335433.0
101.0243	99725.492188
101.0438	13824.830078
109.805901	8367.410156
112.040497	120617.0
119.035004	508040.40625
142.050995	201763.203125
160.061707	3554139.0
161.063995	12715.929688
178.072006	361321.3125
179.056	20177.890625
192.764297	8363.620117
220.083099	27405.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126352
PEPMASS=238.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucosamine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-QZABAPFNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126352
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126352
SCANS=6741
77.497398	7950.359863
89.0243	41745.429688
96.120102	7861.27002
100.0401	1607878.0
100.316101	9388.030273
101.0242	49056.628906
112.040298	61489.898438
116.522697	8000.140137
116.927902	13623.740234
117.928299	9356.599609
119.034798	270767.09375
130.051605	10836.429688
142.050903	103650.398438
157.833694	9615.379883
160.061493	1800355.0
161.064896	8779.429688
178.072098	189950.09375
192.871201	9971.290039
193.987701	9104.519531
201.071793	12817.480469
201.289093	32825.980469
202.4478	9216.839844
202.872894	35485.410156
220.083298	10246.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126353
PEPMASS=238.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucosamine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-QZABAPFNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126353
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126353
SCANS=6742
79.409897	4232.060059
86.844597	4533.830078
89.0243	19611.429688
100.040298	773650.375
100.316902	4423.830078
101.0242	12111.669922
112.040604	33019.199219
116.928497	9534.150391
117.928596	9163.849609
119.034897	126185.296875
142.050903	55578.101562
160.061707	860314.5
171.083893	5577.569824
178.072006	98726.65625
193.983994	6190.640137
194.979996	10159.360352
201.071106	5803.5
201.287399	20077.910156
202.873993	20866.949219
220.083298	4908.890137
237.869293	5866.850098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126354
PEPMASS=102.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Aminoisobutyric Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126354
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126354
SCANS=6743
56.050201	19539.660156
56.416901	8372.80957
59.013599	13533.599609
63.871601	8419.570312
82.405502	8298.830078
85.028999	8363.469727
101.773102	14110.780273
102.055702	7023639.0
102.3396	14482.990234
114.832703	8502.650391
173.486206	10396.44043
201.290802	15788.669922
202.869507	21657.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126355
PEPMASS=102.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Aminoisobutyric Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126355
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126355
SCANS=6744
54.577099	8161.180176
56.0504	26059.929688
59.013699	13555.730469
74.934998	8929.660156
101.772697	9700.69043
102.055901	4897971.0
102.3396	8438.339844
119.689697	8613.820312
130.999695	8615.410156
193.251099	9302.490234
201.071106	11692.75
201.290695	23454.539062
202.871094	27180.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126356
PEPMASS=102.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Aminoisobutyric Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126356
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126356
SCANS=6745
56.0504	25323.759766
59.013901	17039.849609
102.055901	5540089.0
108.732697	14336.900391
119.879799	13270.099609
146.464706	12193.599609
150.3125	12086.919922
157.028793	13574.459961
201.071793	13442.469727
201.289597	45880.871094
202.872101	47563.339844
205.994995	15853.639648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126357
PEPMASS=102.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Aminoisobutyric Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126357
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126357
SCANS=6746
56.0504	22529.570312
59.013699	21638.769531
88.270203	8546.780273
95.878403	11141.280273
102.055901	4167085.0
141.233597	8254.599609
162.583694	8414.44043
201.291199	23343.830078
202.871399	23081.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126358
PEPMASS=102.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Aminoisobutyric Acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126358
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126358
SCANS=6747
54.7062	8688.370117
56.050301	11942.650391
59.0135	22854.650391
102.055702	2972036.0
110.448097	8033.75
113.4543	8435.129883
202.875397	12432.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126359
PEPMASS=129.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Oxo-b-methylvaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)C(=O)O
INCHI=InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
INCHIAUX=JVQYSWDUAOAHFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126359
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126359
SCANS=6748
52.470402	390839.90625
53.101601	411899.90625
74.884102	339640.8125
77.363602	397321.0
85.065598	763295.625
85.537102	336576.09375
127.838501	496854.5
129.055603	20182280.0
201.290497	1095051.0
202.871201	1110562.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126360
PEPMASS=129.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Oxo-b-methylvaleric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)C(=O)O
INCHI=InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
INCHIAUX=JVQYSWDUAOAHFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126360
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126360
SCANS=6749
71.854897	428808.59375
73.088699	394354.09375
73.882004	401554.1875
85.065903	702550.6875
98.695297	458833.1875
99.9151	414024.8125
129.055801	19346280.0
158.0495	437870.0
201.070007	645358.875
201.291107	1108161.0
202.870804	1176326.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126361
PEPMASS=129.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=a-Oxo-b-methylvaleric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(C)C(=O)C(=O)O
INCHI=InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
INCHIAUX=JVQYSWDUAOAHFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126361
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126361
SCANS=6750
63.9347	406125.8125
69.128098	416697.40625
85.065498	11284230.0
100.871696	367353.59375
101.0606	1048104.0
201.2892	1593197.0
202.872299	1539289.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126362
PEPMASS=148.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-methionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126362
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126362
SCANS=6751
53.3573	5483.850098
54.671902	5914.430176
59.013699	6008.689941
69.166901	4961.870117
72.465401	5601.819824
72.749199	5466.549805
100.032997	9140.740234
100.040001	165788.09375
148.043503	261217.796875
181.710693	6024.049805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126363
PEPMASS=148.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-methionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126363
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126363
SCANS=6752
100.0401	238702.40625
103.200699	12198.320312
148.043503	406477.1875
173.485107	18815.539062
201.070999	16720.009766
201.289993	26823.650391
202.872299	28363.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126364
PEPMASS=148.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-methionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126364
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126364
SCANS=6753
75.694	14257.919922
100.040199	231637.0
138.486099	18948.199219
148.043594	415650.3125
148.056503	28758.580078
185.886703	18147.929688
201.291504	21314.519531
202.872604	22096.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126365
PEPMASS=148.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-methionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126365
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126365
SCANS=6754
100.040001	210095.796875
148.043503	344208.90625
187.548996	17771.230469
201.070206	26446.880859
201.288803	33890.429688
202.872894	41560.378906
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126366
PEPMASS=148.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-methionine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126366
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126366
SCANS=6755
51.2953	11270.070312
53.760502	9843.839844
64.430801	11048.089844
68.7304	10409.75
100.039902	168735.203125
148.043503	258318.296875
154.269394	12530.30957
173.484894	13648.209961
201.070801	14559.80957
202.873901	11530.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126367
PEPMASS=148.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-methionine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CSCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126367
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126367
SCANS=6756
55.426201	9121.139648
61.589901	8444.790039
76.932297	9116.919922
78.814697	9030.759766
100.039902	782789.8125
160.369995	9322.129883
173.485504	10828.879883
201.289902	18720.910156
202.871994	17126.310547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126368
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=.alpha.-D-Galactopyranose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1
INCHIAUX=WQZGKKKJIJFFOK-PHYPRBDBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126368
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126368
SCANS=6757
55.0186	46742.699219
57.034302	17546.519531
59.0135	2098837.0
71.013496	907639.1875
73.029503	12847.019531
74.545998	7353.27002
79.017303	14189.929688
83.013397	15457.870117
83.377602	6418.72998
85.029099	88706.59375
89.024002	480442.90625
90.2668	7079.709961
94.040901	12573.849609
95.013298	34538.011719
101.024101	76955.40625
101.713699	7364.52002
107.012001	8352.110352
109.526703	8003.620117
113.024101	103559.898438
119.034698	15886.879883
122.035698	34421.699219
164.033905	55084.089844
179.037003	12022.30957
179.057098	113371.101562
182.993896	8610.849609
201.286697	23071.060547
202.875793	23192.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126369
PEPMASS=179.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=.alpha.-D-Galactopyranose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
INCHI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1
INCHIAUX=WQZGKKKJIJFFOK-PHYPRBDBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126369
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126369
SCANS=6758
55.018501	30890.539062
57.034199	15524.969727
59.0135	1464357.0
65.998398	10789.120117
71.013496	594857.0
73.029198	11239.990234
79.017097	18466.359375
83.013603	12972.549805
85.029099	62974.421875
89.024101	319756.3125
94.040398	8426.089844
95.013496	24558.470703
101.024002	48836.039062
111.196098	8184.200195
113.0242	63724.511719
119.034897	11702.330078
122.035599	31244.230469
122.619797	7208.850098
135.007004	12987.730469
138.191498	7858.870117
164.033798	45204.210938
179.037292	15856.429688
179.057205	127179.898438
201.072403	14283.530273
201.292297	11766.650391
202.870102	14022.030273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126370
PEPMASS=102.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Propylamine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCN
INCHI=InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
INCHIAUX=WGYKZJWCGVVSQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126370
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126370
SCANS=6759
50.321899	3312.949951
57.106998	3437.050049
59.013401	17638.949219
68.373199	3937.689941
71.368797	3837.919922
102.055702	210497.296875
201.287399	5540.870117
202.8759	5438.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126371
PEPMASS=104.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Serine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126371
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126371
SCANS=6760
52.3797	4082.47998
58.0298	6253.410156
72.009102	9647.200195
74.024399	893146.875
99.637001	3394.72998
104.035103	259692.796875
105.196404	3487.469971
114.075699	3146.209961
121.591599	3204.340088
183.111206	4197.839844
201.071304	4168.02002
201.290604	5580.689941
202.872299	3846.870117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126372
PEPMASS=104.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Serine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126372
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126372
SCANS=6761
50.127102	3633.129883
58.0294	4330.810059
60.303902	3960.199951
64.197304	3452.889893
72.008698	9845.150391
74.024399	896131.1875
104.035004	225204.90625
201.289001	13338.160156
202.873398	11586.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126373
PEPMASS=104.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Serine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126373
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126373
SCANS=6762
56.013699	5115.930176
61.0014	3348.72998
72.008598	11367.780273
74.024399	808739.3125
104.035004	228323.703125
173.698105	3999.040039
185.168793	3852.820068
201.071304	5080.97998
201.291107	6319.919922
202.871796	7780.97998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126374
PEPMASS=104.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Serine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126374
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126374
SCANS=6763
54.903801	3898.409912
56.014	4251.890137
58.821201	3366.899902
72.008797	9638.599609
74.024399	710437.5
86.4524	3628.879883
98.474701	3319.389893
104.035004	189358.296875
201.070404	5069.850098
201.287903	9742.209961
202.873703	9812.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126375
PEPMASS=104.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-(-)-Serine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1
INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126375
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126375
SCANS=6764
71.762001	3856.76001
72.009003	6160.660156
74.024399	626667.8125
75.286499	3869.030029
79.196899	3343.679932
104.035004	177951.203125
129.543793	3398.0
173.483597	4200.850098
201.289001	11156.219727
202.873795	10189.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126376
PEPMASS=104.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
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PI=PI
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192.262497	9643.889648
201.071304	13018.639648
201.288895	23079.480469
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150.617294	6313.140137
201.135605	6920.470215
201.289398	9798.44043
202.873993	8200.669922
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BEGIN IONS
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58.029499	26438.300781
69.449303	4391.149902
72.008698	13467.759766
74.024399	1496851.0
78.556	4456.939941
93.560799	5672.359863
173.485992	6770.120117
201.071503	8883.799805
202.873199	7936.689941
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BEGIN IONS
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INCHIAUX=QIGBRXMKCJKVMJ-UHFFFAOYSA-N
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50.7523	3539.189941
55.5928	3479.679932
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66.010902	4247.580078
67.0186	322454.40625
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109.029297	1098478.0
112.787399	3802.469971
201.288696	6641.189941
202.873093	7797.02002
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BEGIN IONS
TITLE=CCMSLIB00006126381
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INCHIAUX=QIGBRXMKCJKVMJ-UHFFFAOYSA-N
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126381
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65.002899	39826.089844
65.039299	621972.0
65.045403	17863.119141
66.010696	5394.490234
67.0186	370219.90625
71.870903	3933.659912
72.919899	3374.219971
109.029297	1295404.0
201.071701	4245.040039
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
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FILENAME=spectra_from_json.mgf
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INCHIAUX=QIGBRXMKCJKVMJ-UHFFFAOYSA-N
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65.002998	35283.980469
65.039299	492464.90625
67.0186	260025.90625
76.0308	9143.530273
78.065201	7656.02002
109.029297	1007401.0
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134.079803	8631.290039
196.334198	9210.280273
201.069794	10497.339844
201.288605	12186.339844
202.872299	16587.509766
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BEGIN IONS
TITLE=CCMSLIB00006126383
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CHARGE=1
MSLEVEL=2
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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IONMODE=Negative
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INCHIAUX=QIGBRXMKCJKVMJ-UHFFFAOYSA-N
PUBMED=N/A
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126383
SCANS=6772
58.122898	7083.330078
62.3806	9219.480469
62.464802	7742.299805
65.002998	9657.099609
65.039497	146488.703125
67.018799	90983.789062
72.718002	9729.509766
74.526802	9282.209961
77.586899	7131.649902
77.677803	7799.470215
81.261101	7148.910156
87.047302	8014.160156
93.397697	9126.830078
98.024902	8814.150391
109.029503	316256.6875
158.656906	9375.830078
188.4832	9210.25
201.071198	10621.490234
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BEGIN IONS
TITLE=CCMSLIB00006126384
PEPMASS=130.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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IONMODE=Negative
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INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126384
SCANS=6773
51.4044	3396.98999
74.024696	8091.009766
84.081596	4732.759766
113.525597	3490.679932
130.087097	473847.8125
157.606598	3288.689941
201.070999	6774.359863
201.290695	4415.109863
202.872101	3818.429932
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BEGIN IONS
TITLE=CCMSLIB00006126385
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CHARGE=1
MSLEVEL=2
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126385
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62.736198	3397.840088
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67.389099	3348.47998
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117.285103	3632.449951
130.087204	488620.5
174.934494	4051.889893
182.458603	3834.459961
201.072006	3939.879883
201.2901	8334.570312
202.871704	10117.709961
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74.024498	8080.459961
84.082001	4902.189941
130.087402	378599.40625
201.071899	5201.279785
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BEGIN IONS
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MSLEVEL=2
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173.484802	7831.669922
201.070694	6408.640137
201.290207	6576.77002
202.872894	5651.180176
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INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126388
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130.087097	244482.203125
165.682602	3292.550049
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201.071396	5342.649902
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126389
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201.071198	13675.230469
201.289398	20892.380859
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USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126390
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103.039703	12377.320312
119.034401	26472.289062
121.029198	259407.296875
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165.216705	8492.580078
173.485901	12564.790039
201.290207	23742.349609
202.872101	24803.080078
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BEGIN IONS
TITLE=CCMSLIB00006126391
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MSLEVEL=2
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
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PI=PI
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INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2
INCHIAUX=UNXHWFMMPAWVPI-UHFFFAOYSA-N
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SPECTRUMID=CCMSLIB00006126391
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126391
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56.860001	8715.0
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59.0135	1663195.0
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73.029099	22793.419922
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89.024002	1056931.0
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121.029198	275210.3125
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201.070602	12589.919922
201.293198	8959.820312
202.869995	12217.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126392
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythritol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(CO)O)O)O
INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2
INCHIAUX=UNXHWFMMPAWVPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126392
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126392
SCANS=6781
55.0186	100376.398438
57.034302	13490.05957
59.0135	1569615.0
59.018799	42842.410156
60.0168	38836.980469
61.0177	291892.90625
64.847	7336.759766
71.013496	2468324.0
73.029099	28493.070312
83.013397	53065.269531
89.024101	951298.3125
92.026398	22837.019531
93.034401	8472.94043
101.024002	270460.09375
119.034698	25865.730469
121.029198	270664.0
121.0504	148576.0
152.122604	8365.94043
165.853897	8243.179688
201.070297	15173.150391
201.294098	11825.19043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126393
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythritol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(CO)O)O)O
INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2
INCHIAUX=UNXHWFMMPAWVPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126393
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126393
SCANS=6782
55.0186	86294.617188
59.0135	1447946.0
59.018799	36683.269531
60.0168	44932.550781
60.944401	8927.69043
61.0177	308062.5
71.013496	2194649.0
73.029198	27577.880859
74.182701	8033.890137
74.930199	8536.990234
83.013496	43740.46875
88.256203	8649.490234
89.024101	799194.6875
92.026299	9090.280273
93.0345	12594.610352
101.024101	216062.703125
119.0345	32371.570312
121.029297	268695.90625
121.050301	118740.296875
201.071198	13170.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126394
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythritol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(CO)O)O)O
INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2
INCHIAUX=UNXHWFMMPAWVPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126394
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126394
SCANS=6783
57.0345	11239.629883
58.213001	7619.180176
59.0135	213659.0
69.629402	8405.849609
71.013496	407374.0
73.029099	23625.669922
75.486298	8969.219727
77.327003	7276.359863
83.013397	39148.230469
89.024002	931085.8125
101.024002	4247839.0
103.040001	18242.330078
110.930801	7577.950195
114.604301	7458.779785
119.566399	10102.0
168.281906	8964.150391
201.288498	18787.039062
202.873398	20062.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126395
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythritol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(CO)O)O)O
INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2
INCHIAUX=UNXHWFMMPAWVPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126395
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126395
SCANS=6784
51.143902	8230.349609
55.018799	12821.709961
55.151199	9024.030273
57.034302	21808.130859
59.0135	261292.703125
60.2257	7829.560059
71.013496	456061.0
73.029099	26633.429688
83.013496	47453.199219
89.024002	1111205.0
92.834396	7819.509766
97.852501	8064.379883
100.744797	8733.740234
101.024002	4964301.0
101.304398	10555.620117
103.039803	20343.109375
136.110199	8124.399902
142.375107	7697.299805
166.997604	7847.089844
173.508896	11284.709961
175.651703	8160.529785
201.289993	18199.410156
202.871796	17917.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126396
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythritol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(CO)O)O)O
INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2
INCHIAUX=UNXHWFMMPAWVPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126396
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126396
SCANS=6785
55.018799	10196.25
59.0135	250569.59375
71.013496	439956.90625
73.029198	23881.759766
78.711601	8268.30957
83.013397	41262.480469
89.024101	1103366.0
101.024002	5006630.0
101.303596	10660.160156
103.040199	23754.849609
171.762802	7981.660156
201.071198	15383.910156
201.290207	13416.900391
202.871506	15600.110352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126397
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythritol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(CO)O)O)O
INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2
INCHIAUX=UNXHWFMMPAWVPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126397
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126397
SCANS=6786
55.0187	8743.299805
57.034302	13234.269531
59.013599	166987.40625
62.591099	8772.589844
68.396301	8962.660156
71.013496	339575.3125
73.029297	11409.980469
77.170303	7972.279785
83.013397	44615.601562
87.161102	8058.02002
89.024101	876275.375
98.537399	8742.629883
101.024002	4051446.0
103.0401	12133.290039
117.455299	7870.640137
176.420395	8345.360352
194.686401	8339.650391
201.070496	13903.349609
201.290894	28496.099609
202.870895	25292.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126398
PEPMASS=121.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Erythritol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(CO)O)O)O
INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2
INCHIAUX=UNXHWFMMPAWVPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126398
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126398
SCANS=6787
51.514198	7371.100098
52.2005	7370.490234
55.5895	8718.570312
57.034302	8490.160156
59.0135	151544.0
71.013496	262367.5
71.064499	9545.69043
73.029099	18799.220703
75.122002	7735.379883
83.013496	21921.599609
83.436401	7509.810059
89.024002	593103.875
101.024002	2837709.0
201.071106	12577.480469
201.287399	23350.849609
202.8741	17909.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126399
PEPMASS=134.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-Homocysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS)C(C(=O)O)N
INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126399
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126399
SCANS=6788
68.217598	3533.050049
79.9571	75566.773438
80.964798	333097.1875
99.8582	3171.73999
100.039703	6839.109863
120.310501	3384.800049
133.991592	49214.570312
134.028	42826.929688
134.047195	10854.730469
136.0242	4048.659912
201.070007	4955.310059
201.288605	17186.689453
202.873596	16628.550781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126400
PEPMASS=134.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-Homocysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS)C(C(=O)O)N
INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126400
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126400
SCANS=6789
57.166401	3215.570068
65.999199	3638.350098
71.216499	3224.25
79.957199	93661.382812
80.964996	371006.09375
100.040298	8258.269531
107.036201	3450.590088
126.080299	3906.399902
133.991806	54440.089844
134.028198	40604.230469
134.046295	8127.160156
192.356995	3610.199951
201.288803	12778.580078
202.873093	12522.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126401
PEPMASS=134.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-Homocysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS)C(C(=O)O)N
INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126401
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126401
SCANS=6790
68.9897	4931.430176
79.957001	89485.726562
80.964798	420161.0
81.468102	4215.72998
100.0401	8037.72998
112.3862	4452.27002
126.5485	4477.350098
133.991592	68336.273438
134.027893	43251.691406
134.046997	14352.299805
137.643097	4764.709961
144.185394	4614.0
201.289703	10687.599609
202.871994	11688.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126402
PEPMASS=134.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-Homocysteine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS)C(C(=O)O)N
INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126402
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126402
SCANS=6791
59.7146	3500.689941
69.022499	3271.48999
79.952301	4805.310059
79.957001	81965.578125
80.964798	392528.40625
83.578102	3467.850098
100.0401	6048.950195
101.094803	3679.899902
107.426498	3573.580078
128.199493	3502.679932
133.991699	63127.679688
134.028	37888.0
134.0466	5744.77002
148.0336	4017.300049
156.405197	4092.310059
201.072006	5220.430176
201.290405	10702.459961
202.871597	10587.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126403
PEPMASS=134.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-Homocysteine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS)C(C(=O)O)N
INCHI=InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
INCHIAUX=FFFHZYDWPBMWHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126403
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126403
SCANS=6792
64.964302	3532.350098
80.960297	5048.609863
80.964798	74718.296875
92.448601	4184.870117
102.477097	3795.340088
104.173203	3566.22998
121.445999	3681.610107
165.939697	3683.580078
201.292007	8002.589844
202.870407	6117.029785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126404
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00209793 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126404
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126404
SCANS=6793
50.205799	8877.290039
50.542198	8990.900391
51.1768	8398.969727
53.281601	8544.740234
55.080601	7648.450195
56.014	24530.080078
59.0135	41494.050781
64.365898	8756.44043
72.008797	97209.109375
73.849098	16161.370117
74.024399	7007022.0
74.029297	237367.59375
74.200302	12948.540039
89.139397	9141.540039
100.925499	279036.6875
117.928398	175770.90625
118.050598	1251356.0
128.687897	10092.490234
145.682098	8965.879883
147.291306	9895.870117
201.288895	26565.970703
202.873398	25025.939453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126405
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00209793 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126405
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126405
SCANS=6794
56.014099	29869.560547
59.0135	46732.609375
68.068802	10518.599609
72.008904	86825.90625
74.024597	7488505.0
100.305199	10329.179688
100.925797	289549.6875
117.928596	187085.296875
118.050903	1292911.0
201.070602	20827.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126406
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00209793 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126406
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126406
SCANS=6795
56.013802	32313.339844
59.013401	45857.910156
72.008698	90137.8125
73.849701	15141.240234
74.024399	7254400.0
74.029297	234026.90625
74.200104	11160.070312
100.9189	16140.139648
100.925499	282811.09375
117.928398	209666.5
118.050598	1187699.0
201.070908	18848.160156
201.291199	28008.960938
202.871902	25944.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126407
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00209793 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126407
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126407
SCANS=6796
52.545502	8172.72998
56.013901	34564.078125
58.111	7988.799805
59.0135	44655.128906
66.973701	8859.290039
72.008797	77336.382812
73.849403	10457.910156
74.024399	7005453.0
74.029297	231100.90625
100.918999	13653.709961
100.925499	252170.5
107.814697	8416.320312
108.322701	8294.290039
117.928398	194068.203125
118.050598	1233559.0
118.6287	8358.150391
119.703697	7848.560059
126.324303	9927.519531
186.826004	9309.889648
201.291595	25882.070312
202.871704	19212.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126408
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00209793 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126408
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126408
SCANS=6797
56.013901	22594.699219
59.0135	41156.589844
69.648499	8524.230469
72.008797	68853.351562
73.849197	12327.269531
74.024399	5842428.0
80.690804	8520.879883
100.9188	13257.099609
100.925499	224105.5
111.884201	7883.109863
117.928398	183422.90625
118.050598	1027301.0
139.855804	9003.339844
173.484894	23307.990234
201.070999	17472.519531
201.289795	20384.529297
201.565201	8493.360352
202.872604	17467.199219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126409
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00209793 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126409
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126409
SCANS=6798
70.564201	4298.470215
72.005203	6033.959961
72.008797	83835.710938
73.849503	11112.089844
74.024399	5758939.0
74.029297	181901.40625
106.902	5278.910156
161.975006	4557.970215
187.519699	5163.0
201.070404	6574.240234
201.290298	9920.94043
202.871307	7247.22998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126410
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00209793 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126410
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126410
SCANS=6799
51.2855	9717.69043
53.450199	10623.299805
72.008698	117119.601562
73.849503	13524.830078
74.024399	7307490.0
74.031898	210669.703125
74.200302	16243.480469
79.419899	9460.490234
87.3638	9965.280273
121.682503	11061.19043
186.259903	11386.910156
201.070099	15123.759766
201.289398	33762.910156
202.872406	34219.851562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126411
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00209793 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126411
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126411
SCANS=6800
58.146198	10592.69043
72.008904	81860.953125
73.500397	10089.320312
73.849403	10774.549805
74.024597	6186330.0
74.200897	10229.709961
90.181099	10055.070312
107.887199	10079.629883
110.952599	11390.669922
149.449905	10564.080078
201.071396	13481.990234
201.288605	41854.058594
202.873795	39277.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126412
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00209793 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126412
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126412
SCANS=6801
53.976398	8070.040039
72.008797	69764.460938
73.849297	9645.019531
74.024399	4715681.0
74.200203	12728.879883
75.181999	7711.259766
75.264801	8594.530273
160.4655	10353.919922
201.070007	13704.959961
201.289307	37927.390625
202.872894	31638.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126413
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00209793 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]([C@@H](C(=O)O)[15NH2])O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/i5+1
INCHIAUX=AYFVYJQAPQTCCC-SZEKAKMSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126413
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126413
SCANS=6802
72.008797	43503.859375
73.849297	7046.089844
74.024399	3598126.0
75.470001	6234.890137
113.275597	7418.529785
201.290207	22226.679688
202.871506	18944.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126414
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Turanose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-5-7(17)8(18)9(19)11(22-5)23-10-6(16)4(15)2-21-12(10,20)3-14/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12?/m1/s1
INCHIAUX=SEWFWJUQVJHATO-PUVWEJBASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126414
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126414
SCANS=6803
51.023998	10728.950195
55.018501	33021.570312
56.997501	8730.69043
57.034302	57520.261719
57.856998	8141.910156
59.0135	1637641.0
59.018799	43232.410156
60.0168	11049.110352
64.7827	8455.820312
71.013496	885903.1875
73.029099	19444.259766
75.722397	7620.419922
83.013496	32370.890625
84.021301	9098.370117
85.029099	332433.09375
87.0084	30477.529297
89.024002	1370278.0
90.027397	14176.349609
95.007797	9672.209961
95.013397	144361.296875
101.024002	316607.1875
101.218399	8049.529785
113.024101	956795.8125
114.027603	19918.259766
119.034698	484056.8125
120.038002	9275.900391
125.024101	19589.439453
131.034805	55563.550781
138.935898	7802.149902
143.034698	95341.90625
149.045502	46746.960938
161.045502	212796.59375
179.055893	447188.3125
180.060104	8922.650391
216.039307	9629.299805
283.52301	9282.19043
341.198914	9839.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126415
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Turanose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-5-7(17)8(18)9(19)11(22-5)23-10-6(16)4(15)2-21-12(10,20)3-14/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12?/m1/s1
INCHIAUX=SEWFWJUQVJHATO-PUVWEJBASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126415
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126415
SCANS=6804
50.253399	7688.080078
55.0186	30471.369141
56.998199	8519.410156
57.034401	40360.019531
59.013599	1487859.0
60.017101	15034.349609
71.013603	773560.6875
72.017097	8519.400391
73.029404	16146.580078
75.427101	8071.560059
80.578102	8772.759766
83.013901	23045.390625
85.029297	305392.8125
86.032898	8953.94043
87.008598	23538.300781
89.0242	1163414.0
89.7799	7922.759766
90.027603	15678.900391
91.835503	8867.169922
93.476601	7833.740234
95.013496	127779.796875
100.518097	8184.450195
101.0243	263010.40625
113.0243	795444.875
114.027702	20273.740234
119.034798	431361.6875
120.0383	11890.019531
125.024399	16214.820312
131.034805	46412.28125
143.034897	80636.90625
149.045502	44814.429688
161.045593	179293.0
179.056	375998.0
201.289093	20140.519531
202.873993	20066.189453
222.690506	10449.790039
282.508514	8472.719727
324.5177	8589.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126416
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Turanose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-5-7(17)8(18)9(19)11(22-5)23-10-6(16)4(15)2-21-12(10,20)3-14/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12?/m1/s1
INCHIAUX=SEWFWJUQVJHATO-PUVWEJBASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126416
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126416
SCANS=6805
52.376999	9076.629883
53.682499	8874.019531
55.0186	10177.639648
56.079601	8327.360352
57.034302	16050.299805
59.0135	586175.875
59.7183	7348.0
60.016998	9871.589844
61.5769	8525.230469
71.013496	294534.5
73.029602	9558.070312
83.013702	9520.570312
85.024399	7612.290039
85.029099	116214.5
86.719704	8457.200195
87.008598	13411.719727
89.024101	520925.1875
90.027496	11116.169922
95.013298	54739.53125
101.017899	9602.219727
101.024002	118416.703125
113.0242	354188.8125
119.034698	188917.5
131.035202	26182.699219
138.440094	9815.0
143.034607	38104.210938
149.045502	12889.410156
161.045593	79613.203125
179.038895	12213.790039
179.055893	179840.09375
185.006104	9112.280273
190.962799	8327.320312
201.070999	13277.179688
236.871399	8949.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126417
PEPMASS=341.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-Turanose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
INCHI=InChI=1S/C12H22O11/c13-1-5-7(17)8(18)9(19)11(22-5)23-10-6(16)4(15)2-21-12(10,20)3-14/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12?/m1/s1
INCHIAUX=SEWFWJUQVJHATO-PUVWEJBASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126417
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126417
SCANS=6806
52.272099	8449.120117
59.0135	306106.0
71.013496	158827.90625
72.959702	8656.269531
85.029099	53631.730469
89.024002	248434.40625
95.013397	31114.029297
96.158997	8484.219727
101.024002	55491.371094
113.024101	169111.40625
118.051003	17932.900391
119.034698	100640.898438
143.034805	21745.470703
161.045197	37233.300781
179.055893	64837.511719
186.364594	9150.790039
201.290497	18411.570312
202.872696	17529.039062
216.989197	16373.080078
236.720795	8363.490234
242.992294	8164.970215
259.090607	11979.55957
261.715393	8994.679688
296.496002	9980.469727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126418
PEPMASS=102.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gamma-Aminobutyric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CN
INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126418
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126418
SCANS=6807
54.034599	5911.040039
55.537601	3535.02002
59.0135	38948.820312
84.045097	33238.320312
90.3946	3916.310059
102.055702	319107.59375
175.911194	3880.320068
201.071396	5248.52002
201.285797	8421.400391
202.874603	6770.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126419
PEPMASS=102.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gamma-Aminobutyric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CN
INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126419
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126419
SCANS=6808
54.034901	5013.180176
59.013599	27817.320312
61.146702	3452.080078
62.521198	3835.969971
65.607597	3267.649902
80.593597	3422.23999
84.045097	29503.720703
102.055702	254921.703125
184.230698	3985.320068
201.071594	5361.529785
201.2892	6335.379883
202.872604	7561.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126420
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gamma-Aminobutyric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CN
INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126420
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126420
SCANS=6809
58.064701	116610.203125
68.049103	450119.3125
69.033096	5386843.0
86.0597	3004827.0
87.043701	11909750.0
104.070198	547324.3125
107.401199	40102.769531
112.309196	37594.429688
158.689194	38690.398438
166.279205	37188.871094
203.554504	39131.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126421
PEPMASS=104.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gamma-Aminobutyric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CN
INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126421
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126421
SCANS=6810
58.065102	108171.398438
68.049301	419504.90625
69.033302	5210889.0
71.759003	40023.628906
84.381302	45258.328125
86.059898	3045393.0
87.0439	12117390.0
104.070503	649041.875
154.576904	39109.429688
167.631607	40366.140625
199.511002	39053.121094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126422
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gamma-Aminobutyric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CN
INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126422
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126422
SCANS=6811
58.064999	123555.5
68.049202	420435.5
69.033203	4321121.0
86.059799	2473970.0
87.0438	10424280.0
104.070396	518486.3125
110.549797	38141.949219
119.444504	36451.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126423
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gamma-Aminobutyric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CN
INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126423
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126423
SCANS=6812
58.0648	126063.796875
68.049103	424656.40625
69.033096	4490101.0
86.0597	2636559.0
87.043701	11299480.0
104.070198	631348.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126424
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=gamma-Aminobutyric acid - 40.0 eV [M+H]+
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)CN
INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126424
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126424
SCANS=6813
58.065102	107430.703125
68.049202	362721.0
69.033203	3801547.0
86.0597	2366743.0
86.065498	88589.757812
87.043701	9199760.0
104.070297	483621.8125
104.077103	34623.601562
175.216202	35844.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126425
PEPMASS=108.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hypotaurine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS(=O)O)N
INCHI=InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
INCHIAUX=VVIUBCNYACGLLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126425
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126425
SCANS=6814
57.808201	4143.779785
63.8214	20611.880859
63.962299	12552910.0
64.1036	20083.380859
64.970001	940123.5
71.412399	4500.290039
90.560204	3937.870117
108.012299	396124.6875
108.376801	3605.939941
119.351601	3528.48999
139.996506	3478.51001
140.905594	3703.409912
173.505096	6869.069824
202.873993	4914.899902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126426
PEPMASS=108.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hypotaurine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS(=O)O)N
INCHI=InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
INCHIAUX=VVIUBCNYACGLLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126426
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126426
SCANS=6815
51.133099	4373.660156
53.872898	3619.860107
61.9706	4136.77002
63.821098	26349.119141
63.962101	13057860.0
63.967999	330410.0
64.1035	27266.939453
64.969902	993714.625
108.012199	414111.40625
119.402199	4508.97998
125.568001	4898.350098
201.287704	9309.80957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126427
PEPMASS=108.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hypotaurine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS(=O)O)N
INCHI=InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
INCHIAUX=VVIUBCNYACGLLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126427
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126427
SCANS=6816
60.787601	5544.040039
63.8214	35141.789062
63.962101	13355330.0
63.967999	358873.90625
64.103203	33869.519531
64.969902	959193.3125
86.255096	5985.75
108.012199	406103.1875
201.289902	15675.929688
202.872299	13463.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126428
PEPMASS=108.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hypotaurine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS(=O)O)N
INCHI=InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
INCHIAUX=VVIUBCNYACGLLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126428
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126428
SCANS=6817
63.8209	19480.939453
63.962101	8106386.0
63.967999	216911.59375
64.103798	18608.169922
64.969902	558808.625
97.820297	4517.160156
107.376297	4485.720215
108.012199	237508.59375
150.215302	4947.47998
201.286896	14194.429688
202.875793	13926.780273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126429
PEPMASS=108.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hypotaurine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS(=O)O)N
INCHI=InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
INCHIAUX=VVIUBCNYACGLLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126429
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126429
SCANS=6818
63.821701	6012.850098
63.962101	3971208.0
64.102798	5711.720215
64.969902	251515.59375
77.606598	3743.320068
108.012199	112263.203125
134.559692	4229.200195
142.023605	3540.879883
146.677597	3469.22998
201.070801	5583.640137
201.291702	5429.700195
202.870102	5313.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126430
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucose 6-phosphate - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1
INCHIAUX=VFRROHXSMXFLSN-SLPGGIOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126430
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126430
SCANS=6819
58.7855	7115.890137
59.0135	31154.359375
71.013603	21619.679688
76.832199	7364.77002
78.765503	13806.919922
78.958702	3967636.0
79.152496	7703.910156
96.706299	10418.540039
96.9692	5833970.0
97.233101	18979.75
101.024002	28604.140625
138.979904	315839.0
154.993607	8914.089844
168.990601	170016.40625
199.001297	201372.703125
201.071701	14659.280273
201.288193	22501.740234
202.873596	22853.900391
203.119003	8293.589844
223.001099	34162.371094
244.992493	8875.299805
259.022705	215186.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126431
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucose 6-phosphate - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1
INCHIAUX=VFRROHXSMXFLSN-SLPGGIOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126431
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126431
SCANS=6820
52.636299	7770.720215
53.742001	8182.580078
55.553799	8673.709961
56.369801	7895.5
59.0135	36290.390625
62.454399	8041.25
62.462601	8776.169922
71.013496	32722.699219
73.029198	13259.700195
78.958702	4459066.0
79.152	12181.209961
96.707199	17586.220703
96.969101	6483890.0
97.2323	10756.759766
101.024101	39479.75
138.979996	348661.40625
140.165405	7388.819824
150.980392	14816.580078
154.992706	15521.870117
168.990601	178600.5
199.001404	220200.09375
201.070007	9250.990234
201.291901	26094.689453
202.869797	24860.109375
223.001907	31633.570312
241.011093	10388.839844
247.633408	8532.889648
251.2827	9320.889648
259.022614	202456.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126432
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucose 6-phosphate - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1
INCHIAUX=VFRROHXSMXFLSN-SLPGGIOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126432
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126432
SCANS=6821
55.91	7902.810059
59.0135	28404.980469
63.019299	7403.069824
71.013397	33912.011719
73.029297	11490.889648
78.958603	4245449.0
80.016701	8310.650391
96.969101	6633071.0
101.024002	39836.351562
138.979904	339700.8125
150.980392	18678.269531
154.992004	16103.089844
156.417694	9377.280273
158.028	8602.990234
160.731506	8335.049805
168.990601	182534.703125
175.000305	9651.629883
199.001297	268223.0
201.2854	9085.0
223.0009	28956.289062
259.022705	233774.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126433
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucose 6-phosphate - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1
INCHIAUX=VFRROHXSMXFLSN-SLPGGIOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126433
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126433
SCANS=6822
59.0135	36527.46875
71.013496	26344.150391
73.0298	10839.669922
78.958702	4156334.0
90.273003	7586.640137
96.699997	8424.410156
96.7062	9382.860352
96.969101	6252963.0
97.233002	8277.849609
101.024101	46181.660156
115.143898	8389.209961
117.3936	8743.280273
138.979904	325049.09375
150.980301	16796.0
154.992905	13031.360352
168.990601	183627.5
174.998993	11921.360352
199.001297	208420.0
199.021393	15709.320312
201.070908	11500.950195
201.289398	20153.960938
202.873596	16518.429688
223.001007	22874.029297
259.022705	216684.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126434
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucose 6-phosphate - 40.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1
INCHIAUX=VFRROHXSMXFLSN-SLPGGIOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126434
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126434
SCANS=6823
59.013401	29079.580078
60.315701	8379.290039
66.120697	7718.339844
71.013397	10552.94043
74.152	9317.759766
78.958702	3405095.0
91.110298	7718.359863
96.705704	10194.370117
96.969101	5271194.0
97.232803	11765.490234
100.419701	7996.339844
101.024002	29366.660156
109.042297	7882.709961
110.278999	7820.330078
138.979904	260179.703125
150.979797	11406.469727
154.992004	15700.530273
168.715393	8737.139648
168.990601	146735.59375
187.290802	8973.240234
199.001404	206846.09375
201.288696	24583.259766
202.873199	26414.210938
215.359406	8622.950195
223.001801	25350.380859
259.022614	172875.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126435
PEPMASS=259.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glucose 6-phosphate - 30.0 eV [M+H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)([O-])[O-]
INCHI=InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1
INCHIAUX=VFRROHXSMXFLSN-SLPGGIOYSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126435
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126435
SCANS=6824
78.958702	46194.648438
80.665298	3715.01001
91.782501	3546.600098
92.198303	3337.360107
96.969101	334902.09375
138.979904	17597.980469
143.036194	3295.679932
161.0439	5453.120117
168.990402	52624.261719
174.998703	8038.069824
190.871994	4377.970215
195.004807	7683.149902
199.001404	76539.5625
201.071106	7652.27002
201.292206	5397.950195
202.870499	6380.879883
218.988907	6208.089844
223.001404	12443.349609
238.994507	7914.870117
241.009293	4374.02002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126436
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Homoserine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)[C@@H](C(=O)O)N
INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126436
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126436
SCANS=6825
54.123299	3538.159912
55.0186	23531.609375
59.0135	51875.378906
66.9804	3377.27002
72.009003	5028.200195
72.045097	17080.589844
74.319603	3194.23999
78.638199	3743.790039
94.086403	3505.030029
98.024399	5105.149902
99.008301	21715.939453
100.040001	45278.988281
100.925598	391905.8125
116.034897	5770.870117
117.928398	270073.8125
118.0299	3701.570068
118.050598	78567.421875
126.993896	3543.060059
140.892807	4056.810059
142.123993	3406.340088
161.740494	3859.280029
201.288406	8352.740234
202.872894	9590.610352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126437
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Homoserine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)[C@@H](C(=O)O)N
INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126437
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126437
SCANS=6826
55.0186	21688.919922
59.0135	47977.5
72.045197	21871.550781
74.839401	3573.899902
88.040497	3643.870117
98.024498	6073.419922
99.008301	20643.169922
100.0401	40724.378906
100.925598	384671.0
116.035004	8496.330078
117.928398	268178.3125
118.050697	81987.898438
134.641006	3662.600098
158.287994	3652.899902
201.070801	5405.529785
201.287598	14883.839844
202.873901	16512.439453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126438
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Homoserine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)[C@@H](C(=O)O)N
INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126438
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126438
SCANS=6827
55.018799	26528.130859
59.013699	57883.398438
66.588898	3478.679932
72.045197	18976.890625
85.733597	3155.820068
90.605698	3856.76001
99.008598	21700.839844
100.0401	47607.628906
100.925797	395685.59375
116.035004	5571.97998
117.928596	244086.203125
118.050797	71330.773438
177.622101	3465.5
201.070999	4478.319824
201.290497	11876.070312
202.871094	10825.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126439
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Homoserine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)[C@@H](C(=O)O)N
INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126439
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126439
SCANS=6828
50.666801	3112.649902
54.694199	3672.439941
58.029301	5260.680176
72.008797	6073.669922
72.045097	30441.630859
76.544899	4595.149902
98.0243	284421.40625
99.0084	139463.203125
99.765602	9463.730469
100.040001	4364646.0
100.315399	11595.19043
118.050697	176083.296875
141.066895	3864.679932
201.070801	7710.810059
201.292007	11432.709961
202.870697	11877.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126440
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Homoserine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)[C@@H](C(=O)O)N
INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126440
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126440
SCANS=6829
50.893398	9443.25
55.579201	11123.110352
64.5569	9747.209961
72.045097	26783.179688
80.4394	10069.05957
82.198402	10929.719727
90.579597	13174.570312
98.0243	400037.5
99.0084	135955.203125
100.040001	4885025.0
100.374397	9822.129883
101.5131	13384.660156
118.050697	232548.90625
201.071198	29021.060547
201.290207	55629.019531
202.872498	54913.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126441
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Homoserine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)[C@@H](C(=O)O)N
INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126441
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126441
SCANS=6830
72.045403	15938.009766
90.709999	9294.599609
96.656197	10138.450195
98.0243	313570.3125
99.008301	113084.601562
100.040001	4101298.0
103.568901	11413.919922
118.050697	220015.59375
201.070602	17775.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126442
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Homoserine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)[C@@H](C(=O)O)N
INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126442
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126442
SCANS=6831
72.045303	18705.849609
73.555801	8009.459961
98.017998	12586.040039
98.0243	240917.59375
99.008301	84111.71875
100.040001	3073292.0
103.535797	8455.830078
115.499001	9449.110352
118.042503	11662.040039
118.050697	143914.203125
125.983498	9085.429688
201.070908	19172.369141
201.291595	33793.140625
202.870697	29729.369141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126443
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=L-Homoserine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)[C@@H](C(=O)O)N
INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126443
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126443
SCANS=6832
50.174099	5654.700195
51.656502	6002.430176
72.045197	10580.80957
98.017998	9102.55957
98.0243	175487.5
99.008301	63698.070312
100.040001	2335132.0
100.052002	58882.730469
118.050697	109102.0
154.665802	6482.589844
201.070801	8867.629883
201.291595	24559.439453
202.870804	22398.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126444
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminolevulinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)CN
INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126444
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126444
SCANS=6833
57.034302	10831.719727
57.373299	3418.090088
57.844799	3861.300049
58.029701	4897.339844
84.045403	5961.75
85.029602	3879.600098
86.060799	25027.890625
88.0233	3884.060059
88.040199	4055.389893
112.040199	59699.941406
130.050705	125914.5
130.087204	14455.120117
201.071594	6064.100098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126445
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminolevulinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)CN
INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126445
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126445
SCANS=6834
51.507301	4938.399902
56.391399	4252.359863
59.013699	10316.299805
68.050301	30108.419922
84.008698	52330.949219
84.044998	31706.169922
85.028801	8757.129883
86.060799	765758.625
86.070198	19372.039062
88.039803	6618.830078
101.023697	12683.450195
111.713303	19580.730469
112.0401	9873288.0
112.368401	22289.560547
173.501999	5927.629883
201.288193	13638.94043
202.874496	13510.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126446
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminolevulinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)CN
INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126446
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126446
SCANS=6835
57.098099	34989.328125
58.213902	31285.990234
68.050499	93061.523438
84.008797	142517.0
84.045303	96491.898438
86.060799	2152994.0
112.0401	28596840.0
118.736397	32225.970703
201.290604	67805.476562
202.872803	49268.539062
205.452103	38092.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126447
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminolevulinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)CN
INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126447
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126447
SCANS=6836
60.876598	50567.808594
74.278397	49719.800781
81.837997	49866.421875
86.060799	638894.125
87.548302	52090.308594
112.040199	8689147.0
201.291702	139487.40625
202.871399	123617.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126448
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminolevulinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)CN
INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126448
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126448
SCANS=6837
52.983601	17921.859375
55.557598	16377.839844
76.558899	17044.380859
80.198196	14640.490234
86.060699	165681.09375
112.040199	2449706.0
201.071594	23091.349609
201.2901	44683.960938
202.872696	37790.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126449
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminolevulinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)CN
INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126449
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126449
SCANS=6838
51.507301	4938.399902
56.391399	4252.359863
59.013699	10316.299805
68.050301	30108.419922
84.008698	52330.949219
84.044998	31706.169922
85.028801	8757.129883
86.060799	765758.625
86.070198	19372.039062
88.039803	6618.830078
101.023697	12683.450195
111.713303	19580.730469
112.0401	9873288.0
112.368401	22289.560547
173.501999	5927.629883
201.288193	13638.94043
202.874496	13510.620117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126450
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminolevulinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)CN
INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126450
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126450
SCANS=6839
57.098099	34989.328125
58.213902	31285.990234
68.050499	93061.523438
84.008797	142517.0
84.045303	96491.898438
86.060799	2152994.0
112.0401	28596840.0
118.736397	32225.970703
201.290604	67805.476562
202.872803	49268.539062
205.452103	38092.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126451
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminolevulinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)CN
INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126451
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126451
SCANS=6840
60.876598	50567.808594
74.278397	49719.800781
81.837997	49866.421875
86.060799	638894.125
87.548302	52090.308594
112.040199	8689147.0
201.291702	139487.40625
202.871399	123617.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126452
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aminolevulinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CC(=O)O)C(=O)CN
INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126452
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126452
SCANS=6841
52.983601	17921.859375
55.557598	16377.839844
76.558899	17044.380859
80.198196	14640.490234
86.060699	165681.09375
112.040199	2449706.0
201.071594	23091.349609
201.2901	44683.960938
202.872696	37790.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126453
PEPMASS=149.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Ribose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](C=O)O)O)O)O
INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1
INCHIAUX=PYMYPHUHKUWMLA-LMVFSUKVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126453
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126453
SCANS=6842
55.018799	7964.279785
57.034401	12190.05957
57.975601	178300.90625
59.013699	1914436.0
59.971298	18978.339844
65.186996	6564.100098
71.013702	357221.3125
85.029198	23107.960938
89.0243	238490.09375
100.944199	9482.389648
101.024696	8862.570312
106.855003	6947.990234
128.840805	6757.310059
146.088104	6765.169922
148.906403	71478.507812
154.961594	7141.459961
173.485397	9848.570312
187.013199	7667.620117
201.072601	9845.759766
201.391006	7260.919922
202.869507	8004.180176
207.345703	7329.029785
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126454
PEPMASS=149.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=D-(?)-Ribose - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H]([C@H]([C@H](C=O)O)O)O)O
INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1
INCHIAUX=PYMYPHUHKUWMLA-LMVFSUKVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126454
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126454
SCANS=6843
59.013699	367688.59375
66.301498	50711.390625
71.013702	496787.3125
89.0243	1067630.0
101.0242	313534.40625
104.875	48176.949219
113.0243	388080.09375
119.034897	71728.210938
131.035004	1468557.0
173.500504	67323.53125
201.070496	98699.046875
201.285706	77925.632812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126455
PEPMASS=239.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Anserine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126455
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126455
SCANS=6844
58.0298	289589.6875
59.013802	45742.28125
61.9883	121113.101562
70.029701	12266.990234
72.009102	19718.980469
76.304199	3607.23999
87.056297	44024.601562
92.996002	4489.790039
107.061401	10519.129883
116.928596	4996.049805
117.522903	4079.409912
151.0513	57976.519531
155.046402	3473.110107
160.893097	7663.02002
166.098495	122154.796875
168.077896	513044.3125
173.503601	5003.470215
178.098694	7782.279785
195.125397	29958.029297
201.069199	3888.439941
201.286102	10823.370117
202.875198	11544.459961
238.869705	12126.599609
239.114807	266878.3125
239.870804	8508.780273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126456
PEPMASS=239.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Anserine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126456
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126456
SCANS=6845
53.2104	3475.610107
54.206799	3640.439941
58.029598	330937.6875
59.013599	43314.890625
61.988098	119364.5
63.992802	3877.360107
64.759804	3558.820068
70.029602	13593.969727
72.009003	20266.630859
79.785202	3376.75
81.0457	5056.919922
81.7584	3275.370117
86.182999	3858.169922
87.056099	53002.460938
107.061401	10817.05957
116.928299	5488.209961
129.233307	3841.850098
135.965607	5567.689941
150.0681	5202.950195
151.0513	88860.523438
154.991104	4179.209961
157.432495	3620.969971
160.893204	6316.049805
161.894394	5203.25
166.098495	150533.203125
168.077805	605639.5
178.098602	8088.310059
195.125	39272.0
201.290695	4732.279785
202.871902	4912.330078
238.869995	18588.619141
239.114899	323727.5
239.870102	7375.109863
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126457
PEPMASS=239.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Anserine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126457
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126457
SCANS=6846
54.485401	3279.330078
55.185101	3195.100098
55.2794	4082.169922
56.543301	3574.389893
57.423801	3186.570068
58.0298	302809.1875
59.013802	40834.480469
61.9883	128397.0
67.171898	3317.27002
70.0299	12150.419922
72.009102	22843.970703
81.046204	4052.580078
87.056297	47272.800781
107.0616	14028.839844
116.928802	6499.180176
123.310799	3771.820068
139.520493	4586.209961
151.039307	4307.350098
151.051407	57258.449219
160.893494	6036.75
161.895096	4464.5
166.098694	127556.101562
168.077896	522109.5
173.483505	7128.660156
186.506104	3761.01001
195.125198	26424.189453
201.071198	7481.620117
202.872192	5377.299805
238.869904	13788.709961
239.1147	272867.3125
239.870804	13593.790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126458
PEPMASS=239.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Anserine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126458
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126458
SCANS=6847
51.2318	3537.540039
52.508099	3566.76001
58.029598	215439.5
59.013599	38143.671875
61.988098	122383.601562
66.417999	3735.23999
69.958	3115.72998
70.0298	9976.730469
72.008904	15582.280273
87.056099	34599.230469
101.364304	4472.52002
107.061501	10739.259766
116.928596	4801.25
118.927399	5240.129883
119.9151	3599.580078
151.051193	56494.359375
160.893097	5830.660156
166.098602	85406.476562
168.077805	401703.40625
195.125107	23760.660156
201.288895	13287.070312
202.873398	13544.879883
238.869202	11238.120117
239.115005	202340.296875
239.869003	7427.310059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126459
PEPMASS=239.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Anserine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126459
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126459
SCANS=6848
58.029598	159953.296875
58.494499	3460.659912
59.013699	40824.179688
61.290001	3492.449951
61.988098	114686.703125
68.781502	3175.889893
70.029602	8550.860352
72.009003	12742.990234
74.9636	3490.23999
87.056099	31554.740234
92.3564	3435.050049
92.681	3663.320068
94.744698	3628.590088
100.373001	3973.97998
107.0616	6508.689941
133.0979	3632.669922
151.0513	45483.070312
160.893097	7925.169922
161.895401	4741.5
166.098495	89070.78125
168.077698	335105.8125
173.502304	7240.160156
178.0979	5232.350098
195.124893	13727.849609
201.070999	5360.870117
201.288605	13229.370117
202.872696	12632.889648
211.812805	3763.139893
225.797394	3675.800049
238.869705	15769.490234
239.114899	162050.5
239.871796	8585.55957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126460
PEPMASS=239.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Anserine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126460
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126460
SCANS=6849
63.3568	3454.830078
71.880096	4529.899902
72.009399	4279.600098
73.693497	3511.050049
78.598701	3917.689941
79.443398	4190.649902
87.056099	165445.796875
124.2658	4274.339844
151.051193	217617.796875
166.098694	1631897.0
167.480896	14444.169922
168.077606	15387110.0
168.677505	15037.160156
178.098404	37229.890625
192.077896	6699.450195
195.125107	647850.0
201.292007	4787.609863
210.087997	5978.350098
221.104095	15725.769531
222.088303	58073.230469
239.114807	3115459.0
239.870499	4889.129883
240.117706	288756.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126461
PEPMASS=239.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Anserine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126461
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126461
SCANS=6850
68.378502	24550.470703
71.149902	21571.0
72.008904	25039.089844
87.051102	30605.800781
87.056099	488328.5
151.051102	483968.90625
166.098602	4022142.0
167.477493	100826.703125
168.077698	43471740.0
168.681198	96379.382812
169.080704	189771.0
178.098694	84050.882812
180.927795	28431.320312
195.125107	1872634.0
201.071396	31476.460938
201.287796	118225.398438
202.874207	107770.796875
211.302704	27403.009766
221.103897	45896.171875
222.088196	179823.5
239.115295	60545.691406
240.118103	284781.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126462
PEPMASS=239.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Anserine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126462
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126462
SCANS=6851
68.6502	55522.070312
87.056396	443672.59375
87.368797	53377.21875
116.202103	60372.050781
151.051605	466961.5
166.098801	3740545.0
167.478806	107071.296875
168.077896	41209648.0
168.680206	127453.101562
169.080902	303727.5
173.501297	79939.382812
178.099304	54090.789062
195.125305	1719744.0
195.144897	105562.703125
201.070007	72576.71875
201.287704	244351.0
202.874695	212917.59375
221.104202	63209.308594
222.087296	131470.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126463
PEPMASS=239.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Anserine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126463
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126463
SCANS=6852
62.66	45158.371094
80.237099	56235.449219
87.056099	306278.90625
118.391197	51513.621094
151.051407	246097.90625
166.082703	79753.476562
166.098495	2212730.0
168.077698	26448030.0
169.080795	175597.296875
173.486298	62980.539062
195.125107	1052738.0
201.071106	81947.429688
201.289703	157163.59375
202.872498	138326.90625
222.086502	105137.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126464
PEPMASS=239.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Anserine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cncc1C[C@@H](C(=O)O)/N=C(/CCN)\O
INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126464
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126464
SCANS=6853
69.594398	23667.699219
87.056099	175055.40625
151.051102	184652.203125
166.082596	38386.570312
166.098602	1465224.0
168.077698	15976790.0
169.080902	122457.398438
195.125107	628034.8125
201.071304	35291.320312
222.089706	56357.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126465
PEPMASS=152.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=octopamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CN)O)O
INCHI=InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
INCHIAUX=QHGUCRYDKWKLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126465
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126465
SCANS=6854
77.341301	3390.310059
83.381599	3184.419922
85.7742	3420.870117
108.0457	5873.259766
108.053902	7176.660156
127.442299	3633.540039
131.235107	3623.02002
133.126999	3653.820068
134.061096	923168.1875
149.181702	4012.159912
201.070801	7930.450195
201.287506	16335.339844
202.874405	19786.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126466
PEPMASS=152.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=octopamine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C(CN)O)O
INCHI=InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
INCHIAUX=QHGUCRYDKWKLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126466
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126466
SCANS=6855
72.718399	3403.399902
94.3517	4307.330078
108.045303	7532.77002
108.053398	6348.660156
114.177101	3532.129883
134.061005	407568.09375
201.071198	7409.839844
201.290298	5954.27002
202.871704	8835.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126467
PEPMASS=140.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=histidinol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126467
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126467
SCANS=6856
51.023701	43297.121094
52.018902	72715.828125
58.029499	346926.3125
66.034599	124400.203125
66.82	33554.621094
67.0298	1522765.0
78.030701	37217.070312
78.0345	453732.3125
79.029198	39124.480469
80.037598	2970194.0
81.045403	6388892.0
86.912102	37376.191406
87.847801	36814.0
93.039597	53744.148438
93.045403	980084.0
95.060997	60926.628906
97.040497	56046.988281
104.037201	62378.660156
105.045502	3278684.0
108.0326	185867.203125
110.072502	71959.289062
120.056099	55231.210938
121.040398	312483.6875
122.072098	149109.296875
123.056198	2413116.0
136.052094	40569.878906
138.067093	6066804.0
140.082596	14017640.0
155.969604	41086.550781
201.291107	95442.273438
202.871506	80866.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126468
PEPMASS=140.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=histidinol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126468
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126468
SCANS=6857
52.0191	53070.800781
56.196701	46054.589844
58.029499	359402.40625
59.112	41022.410156
66.034698	111363.796875
67.0298	1541690.0
78.034599	402650.1875
79.030197	60310.109375
80.037598	3106986.0
81.045403	6859050.0
93.045502	1053401.0
104.037804	61300.53125
105.045601	3329588.0
108.032501	211836.296875
110.072304	98904.757812
121.040398	337664.8125
122.072304	131700.09375
123.056198	2490598.0
124.299202	55980.089844
138.067093	6500791.0
140.082703	14992240.0
162.148193	50275.269531
201.071106	91224.882812
201.287201	77190.289062
202.875793	84006.226562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126469
PEPMASS=140.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=histidinol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126469
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126469
SCANS=6858
52.019001	57629.148438
56.129601	48645.160156
58.029499	387613.40625
66.034599	147142.90625
67.0298	1557371.0
73.5737	56758.078125
78.034599	478672.40625
80.037598	3191094.0
81.045403	6576148.0
93.039703	66670.203125
93.045403	1077882.0
97.040001	50424.03125
104.037804	87992.34375
105.045601	3633380.0
108.0327	232795.40625
110.072098	80327.640625
120.337799	49667.53125
121.040497	318439.09375
122.071999	155833.59375
123.056198	2652258.0
123.553902	49678.089844
130.4814	50221.621094
138.067093	6674207.0
140.082703	14989500.0
201.070801	99308.742188
201.291107	70130.0625
202.871506	83510.539062
204.052307	47142.851562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126470
PEPMASS=140.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=histidinol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126470
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126470
SCANS=6859
52.018902	73230.59375
58.029499	377064.90625
65.014198	60316.441406
66.034698	134393.90625
66.405502	50354.390625
67.0298	1364008.0
76.783997	47965.769531
78.034599	402203.8125
80.037697	2536275.0
81.045403	5644235.0
93.045403	885970.8125
96.0457	62173.199219
97.040604	59806.308594
105.045601	2789481.0
107.038696	53571.300781
108.0327	179554.296875
110.072502	79698.796875
110.865501	54155.371094
114.3097	56873.230469
120.056198	65222.378906
121.040298	243093.09375
122.072403	118245.398438
123.056198	1992499.0
138.067093	5400669.0
140.082703	12671710.0
201.070999	81461.820312
201.2892	117329.601562
202.871704	154421.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126471
PEPMASS=140.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=histidinol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126471
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126471
SCANS=6860
52.019001	65118.648438
58.029499	254815.0
66.034698	101793.296875
67.0298	1213667.0
77.191299	45741.320312
78.034599	338337.6875
80.037598	2428828.0
80.5952	42129.921875
81.045403	5156117.0
93.045403	850988.875
97.040199	58512.078125
104.037697	60046.679688
105.045502	2732215.0
108.0327	146868.09375
110.072502	45884.761719
120.056198	71019.796875
121.040398	220256.203125
122.0718	115166.5
123.056099	2055433.0
138.067093	4929892.0
140.082703	11637950.0
189.086502	42390.070312
201.070404	80791.65625
201.289902	82661.171875
202.871902	92792.007812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126472
PEPMASS=140.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=histidinol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126472
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126472
SCANS=6861
58.029598	18517.25
67.0298	2088165.0
67.036301	56380.660156
70.029503	7705.75
72.383102	7862.089844
79.902496	8793.709961
80.037598	104263.296875
81.045403	2503713.0
88.156197	9022.799805
94.040802	27101.900391
95.159203	8438.580078
105.045601	766135.125
107.101997	9416.69043
108.0569	11111.089844
109.040497	76429.03125
110.072304	40151.28125
120.056396	34122.488281
121.040398	39138.839844
122.072098	147144.296875
123.056198	2247483.0
136.051498	12067.110352
140.071396	12081.490234
140.082794	140624.796875
141.016693	45552.441406
201.069794	10570.040039
201.290604	14046.070312
202.871094	9788.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126473
PEPMASS=140.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=histidinol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126473
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126473
SCANS=6862
52.709301	37214.601562
54.618801	31977.199219
67.0298	3014033.0
75.709198	36565.109375
80.037598	146551.40625
81.045403	4049227.0
94.866096	39984.050781
103.657997	42329.761719
105.045601	1123205.0
109.040497	117091.0
110.071899	35249.371094
120.056198	85723.203125
121.040001	54128.050781
122.072098	245327.296875
123.056099	3772604.0
140.082397	102610.898438
201.070999	63463.300781
201.288605	112930.601562
202.873901	110509.703125
203.918396	38110.910156
206.741592	41095.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126474
PEPMASS=140.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=histidinol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126474
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126474
SCANS=6863
53.768299	44167.980469
58.029701	52919.660156
67.0298	2422498.0
74.762604	55496.820312
80.038002	95607.742188
81.045403	3103405.0
92.8517	44936.078125
105.045502	903680.625
109.040604	94122.703125
110.0728	52858.820312
117.581299	48903.578125
120.056198	59500.570312
121.040604	49003.289062
122.071999	199161.796875
123.056198	3142885.0
140.082397	78641.15625
150.354095	51593.558594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126475
PEPMASS=140.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=histidinol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126475
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126475
SCANS=6864
63.803001	31019.539062
67.0298	1737626.0
80.037598	99306.1875
81.045403	2136751.0
95.366096	40345.820312
105.045502	582760.0
105.459099	34937.101562
109.040604	47298.148438
121.040497	41064.621094
122.072197	113619.296875
123.056099	2112946.0
124.837799	40308.359375
151.573105	41572.5
201.291306	43736.980469
207.013199	36722.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126476
PEPMASS=140.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=histidinol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c([nH]cn1)C[C@@H](CO)N
INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126476
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126476
SCANS=6865
58.029301	24190.460938
64.948799	27658.539062
67.0298	980164.625
69.370796	29538.619141
80.037598	69196.867188
81.045403	1349569.0
105.045601	370726.6875
109.040398	62568.410156
121.039703	32084.369141
122.072403	70244.328125
123.056198	1419000.0
140.081497	29420.410156
148.066101	28554.339844
201.070297	41187.878906
201.2892	44597.339844
202.873306	56735.03125
206.013397	32942.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126477
PEPMASS=165.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Heteroxanthine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
INCHI=InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
INCHIAUX=PFWLFWPASULGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126477
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126477
SCANS=6866
67.029999	74585.1875
74.821602	42389.160156
75.981499	47173.941406
96.050301	50188.878906
96.056396	903870.3125
107.012398	106644.101562
108.020302	742548.875
122.035896	832511.625
150.018295	706612.875
165.041794	10171290.0
201.070404	71648.46875
201.287598	140886.09375
202.875107	158399.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126478
PEPMASS=165.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Heteroxanthine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
INCHI=InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
INCHIAUX=PFWLFWPASULGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126478
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126478
SCANS=6867
67.029999	55288.238281
79.017502	37312.859375
96.056602	1046191.0
107.012497	176481.796875
108.020401	429869.40625
120.651398	26451.699219
122.036003	656818.375
140.046295	40164.890625
150.018295	610648.625
165.041794	8386371.0
198.4953	25800.039062
201.069305	25821.730469
201.286896	40085.839844
202.874603	32958.621094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126479
PEPMASS=165.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Heteroxanthine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
INCHI=InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
INCHIAUX=PFWLFWPASULGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126479
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126479
SCANS=6868
52.615799	42266.980469
67.0299	68549.703125
75.2603	39246.628906
75.800003	44601.75
91.217697	42638.859375
96.056602	1446218.0
102.044403	40646.738281
106.028702	55390.019531
107.012604	216437.5
108.020401	662798.125
110.010002	47730.359375
113.171501	50283.621094
122.036003	858350.125
147.031998	56389.261719
150.018295	857860.3125
165.041794	9982577.0
201.070404	61452.390625
201.2892	173867.59375
202.872498	195222.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126480
PEPMASS=165.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Heteroxanthine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
INCHI=InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
INCHIAUX=PFWLFWPASULGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126480
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126480
SCANS=6869
57.291901	34721.371094
63.9576	33736.109375
67.0299	75215.703125
79.017899	41679.050781
96.056602	846434.125
107.012604	155220.703125
108.020401	740627.875
118.169098	34641.339844
122.036102	813082.3125
125.101303	37424.058594
134.822098	29802.189453
140.046295	64998.179688
147.031097	38732.28125
150.018295	660632.375
152.613297	36252.199219
164.458099	33225.660156
165.041794	11669460.0
201.070908	42033.230469
201.287094	92291.8125
202.875702	89506.257812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126481
PEPMASS=165.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Heteroxanthine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
INCHI=InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
INCHIAUX=PFWLFWPASULGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126481
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126481
SCANS=6870
59.899101	34533.371094
62.310001	36467.441406
67.029999	33645.320312
71.272003	35729.738281
74.702904	36789.339844
96.0504	38225.0
96.056396	674660.6875
107.012199	101398.398438
108.020203	419142.1875
111.922203	33594.539062
122.028198	40290.550781
122.035896	555995.8125
140.045807	48200.628906
150.018204	573680.8125
157.062103	37284.089844
165.041794	9102094.0
195.6922	33100.351562
201.071793	50173.398438
201.291397	84696.90625
202.871796	80939.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126482
PEPMASS=165.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Heteroxanthine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
INCHI=InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
INCHIAUX=PFWLFWPASULGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126482
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126482
SCANS=6871
52.602501	31832.650391
55.0947	28152.080078
62.0205	30804.240234
77.732498	31383.900391
79.641998	32334.869141
89.876503	29503.910156
111.018898	30877.769531
121.029602	42672.769531
122.036102	1588902.0
140.0466	156394.703125
147.030396	75813.46875
150.018402	1110933.0
165.041504	44423.339844
201.070297	52960.558594
201.293304	97162.84375
202.869003	107746.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126483
PEPMASS=165.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Heteroxanthine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
INCHI=InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
INCHIAUX=PFWLFWPASULGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126483
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126483
SCANS=6872
56.8312	49580.25
59.170101	58130.949219
68.472	55995.46875
86.222702	54013.46875
97.305298	51355.21875
122.035797	2417415.0
140.046295	290179.1875
147.030502	93914.546875
150.018204	1572862.0
165.041306	101483.703125
201.071594	105876.203125
201.289902	262147.0
202.871994	244400.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126484
PEPMASS=165.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Heteroxanthine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
INCHI=InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
INCHIAUX=PFWLFWPASULGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126484
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126484
SCANS=6873
72.427399	43802.019531
73.281898	42634.21875
95.166901	42049.320312
122.035698	1645126.0
140.046097	152589.40625
147.030807	67719.8125
150.018204	1249051.0
165.041504	111778.203125
179.778595	42195.039062
185.637497	47994.53125
201.288803	59992.378906
202.874695	103580.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126485
PEPMASS=165.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Heteroxanthine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
INCHI=InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
INCHIAUX=PFWLFWPASULGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126485
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126485
SCANS=6874
52.441101	46467.601562
74.238602	55983.859375
79.203102	49438.648438
81.898399	52354.640625
93.904999	47238.558594
97.853699	66056.75
122.035698	2091726.0
140.046295	180202.5
147.031006	89385.632812
150.018204	1416749.0
165.041794	127783.898438
173.484299	100942.601562
201.071899	85232.960938
201.290894	66045.9375
202.871796	78070.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126486
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-hydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126486
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126486
SCANS=6875
65.039703	659251.375
71.8601	148809.703125
73.734299	161914.296875
77.039597	466084.59375
79.055199	1014104.0
86.491699	163905.0
93.0345	4545255.0
94.037498	326822.8125
95.050102	2771460.0
103.316399	205000.796875
105.034698	300241.09375
106.042503	1754786.0
107.050301	47600780.0
110.596703	168677.203125
121.0298	181866.296875
123.045197	4183596.0
151.0401	12917660.0
173.502502	300819.1875
194.663895	192734.203125
202.879303	213870.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126487
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-hydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126487
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126487
SCANS=6876
65.039597	587252.0
77.039703	559142.375
79.055298	923892.875
81.034698	205816.59375
93.0345	4353706.0
94.037903	292930.09375
95.050201	2737864.0
105.034698	284622.8125
106.042503	1697710.0
107.050301	45626312.0
123.045303	4014224.0
151.040207	11507890.0
151.052399	144688.5
201.071106	220072.296875
201.285797	307487.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126488
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-hydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126488
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126488
SCANS=6877
51.023998	29811.279297
54.845001	9764.009766
56.6283	9338.070312
58.0061	34470.089844
58.3125	7822.819824
59.537201	8668.669922
63.023998	10348.950195
65.039703	403655.59375
66.043297	17760.349609
69.0345	10565.570312
77.039703	321848.3125
79.055298	563281.625
80.923203	8830.650391
81.0345	69768.3125
92.026802	55809.660156
93.0345	2476253.0
94.037903	245692.90625
95.013496	21864.310547
95.050102	1419686.0
97.066002	18458.009766
104.026299	14712.459961
105.034599	157025.203125
106.042603	984740.875
106.745399	59394.980469
107.050201	24791590.0
107.356201	58587.929688
108.021896	14493.230469
121.029701	47545.449219
123.009102	26288.230469
123.045197	2330130.0
123.348801	9667.740234
136.016296	19718.929688
146.061401	9956.660156
150.530106	20105.589844
151.0401	6637379.0
151.552505	13750.320312
168.745407	11163.099609
201.289597	20618.359375
202.873398	24265.710938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126489
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-hydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126489
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126489
SCANS=6878
51.023899	34381.230469
58.0061	36901.140625
65.039597	342702.8125
66.0429	14924.25
77.039597	293128.3125
79.055298	487770.6875
81.0345	66401.210938
85.136597	8824.379883
91.018898	13211.459961
92.026604	32998.121094
93.0345	2372478.0
93.282997	10104.589844
94.037903	291212.0
95.013702	26870.339844
95.050102	1410012.0
97.0662	16819.210938
103.019203	9008.25
105.034599	126879.5
106.042503	913680.6875
106.745697	63552.839844
107.050201	23407220.0
107.355904	59265.96875
108.021797	16813.859375
121.029602	62176.148438
123.008698	25519.279297
123.045197	2141971.0
125.049202	11029.299805
150.530197	20781.910156
151.0401	6228513.0
151.552399	14075.969727
201.071594	13296.75
201.290207	23413.640625
202.873398	20423.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126490
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-hydroxyphenylacetic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126490
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126490
SCANS=6879
51.023998	31209.310547
58.006001	31075.400391
59.669998	8871.790039
64.697998	8860.480469
65.039597	262814.40625
66.043098	18732.169922
67.019096	11465.299805
69.034698	8730.75
77.039703	261023.5
77.118401	9598.839844
79.055298	444297.59375
81.034599	51827.5
82.2537	8955.30957
91.019203	10945.740234
92.026802	34622.269531
93.0345	2152947.0
94.037903	331684.6875
95.013603	28088.519531
95.050102	1209554.0
97.066002	10596.919922
105.034599	124710.398438
106.042503	818853.375
106.746002	33590.75
107.050201	21553410.0
107.355797	30382.0
108.021797	12047.790039
121.029503	52368.460938
123.008797	42013.628906
123.045197	1891945.0
136.016205	18095.039062
150.531204	10128.169922
151.0401	6026723.0
201.071198	11090.080078
201.290298	13494.959961
202.872604	13437.429688
205.391907	9227.530273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126491
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-hydroxyphenylacetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126491
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126491
SCANS=6880
51.475601	147356.703125
51.872398	116365.296875
60.129601	144338.5
60.883499	122150.203125
66.083099	121662.5
81.034203	672984.8125
93.034599	304303.1875
95.0131	241634.59375
106.042198	890798.1875
106.745697	141398.296875
107.050003	90065560.0
120.0214	165537.796875
121.029297	657419.6875
201.070297	277156.6875
201.289093	248008.296875
202.872192	344523.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126492
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-hydroxyphenylacetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126492
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126492
SCANS=6881
68.942001	163794.5
76.414497	177754.796875
77.173203	176680.796875
81.034103	881305.875
93.034103	503093.6875
106.042	710772.125
107.049896	101998704.0
121.029099	635286.8125
140.461807	169968.203125
201.071304	272125.5
201.290894	329579.5
202.871399	325790.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126493
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-hydroxyphenylacetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126493
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126493
SCANS=6882
65.096603	163771.796875
81.034302	789653.6875
93.034302	360495.90625
106.042198	800765.1875
107.050003	95063152.0
108.021599	240143.40625
121.029404	727615.1875
173.501907	208884.0
201.070602	273801.90625
201.289398	364226.8125
202.871307	238713.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126494
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-hydroxyphenylacetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126494
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126494
SCANS=6883
67.0187	8111.620117
81.0345	164559.203125
91.018898	36087.160156
92.026901	18572.460938
93.034599	98657.132812
94.038002	16268.519531
95.013603	44171.691406
106.042603	166637.90625
106.746597	31200.880859
107.050201	24505740.0
107.3554	24414.230469
108.021896	20580.279297
109.029701	15519.419922
120.021896	36377.160156
121.029503	188731.703125
121.978203	9262.599609
123.008904	13218.450195
123.045097	30832.550781
125.061203	26779.630859
151.0401	4558917.0
152.042801	17058.990234
202.870804	13844.540039
207.102203	9406.530273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126495
PEPMASS=151.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=4-hydroxyphenylacetic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1CC(=O)O)O
INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126495
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126495
SCANS=6884
53.5695	8991.530273
81.0345	165927.5
91.018898	31256.339844
92.026901	14010.700195
93.0345	96884.3125
94.038002	37517.039062
95.013802	33706.109375
106.042503	162108.0
106.746101	32234.070312
107.050301	20699280.0
107.355499	30707.25
108.021698	20975.140625
109.029999	9752.370117
120.021797	32691.550781
121.029503	136222.796875
123.008904	16710.560547
123.044998	22265.320312
125.061096	22900.259766
136.016296	10018.44043
151.0401	1761970.0
152.0439	12270.139648
157.813004	10098.839844
201.291	13946.269531
202.872803	12587.879883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126496
PEPMASS=125.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Imidazole-4(5)-acetic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126496
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126496
SCANS=6885
52.018902	83882.523438
53.493301	3889.800049
54.034698	11251.209961
55.716599	4106.359863
65.014198	9300.089844
71.790497	4764.810059
79.0298	94953.71875
80.037697	27840.490234
80.844704	10471.120117
81.045403	7692036.0
81.247101	11083.290039
92.567101	4884.22998
125.0355	53027.859375
171.905106	4868.879883
201.288498	7166.160156
202.873199	9010.19043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126497
PEPMASS=125.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Imidazole-4(5)-acetic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126497
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126497
SCANS=6886
52.0191	74794.257812
65.014503	7449.759766
66.021896	5396.589844
71.768097	5356.459961
77.022598	5249.120117
79.029999	90327.5
80.037804	24419.410156
80.845001	10491.839844
81.045601	7737320.0
81.247101	10978.889648
103.545601	6225.580078
125.035698	48809.289062
195.003098	6361.149902
201.070404	6415.410156
201.289703	9340.099609
202.873306	10233.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126498
PEPMASS=125.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Imidazole-4(5)-acetic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126498
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126498
SCANS=6887
52.0191	73985.296875
53.683601	4187.120117
54.034801	6751.450195
54.4403	4268.569824
56.928902	4869.779785
58.933399	4658.910156
64.265099	4967.839844
65.014297	8838.099609
72.227097	5120.709961
79.029999	99577.359375
79.941399	4952.580078
80.037903	24297.050781
80.845001	11352.919922
81.045601	7548357.0
81.247299	14122.269531
92.326401	5569.5
96.439102	5638.279785
125.0355	45969.320312
201.070908	7883.080078
201.289093	10952.700195
202.873596	9444.94043
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126499
PEPMASS=125.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Imidazole-4(5)-acetic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126499
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126499
SCANS=6888
52.018902	66769.476562
54.034698	5931.600098
65.014099	11908.0
79.0298	89491.320312
80.037598	27217.390625
80.844498	12433.839844
81.045403	7009257.0
81.053902	191919.5
81.247002	13237.610352
125.0354	37426.140625
201.288101	9821.30957
202.873703	11099.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126500
PEPMASS=125.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Imidazole-4(5)-acetic Acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126500
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126500
SCANS=6889
52.018902	63950.21875
54.034599	6210.870117
65.014099	5601.490234
70.490303	4142.930176
79.0298	84164.273438
80.037598	22444.869141
80.844597	15236.280273
81.045403	6366008.0
81.054001	160320.796875
81.247002	15910.719727
125.026398	4679.75
125.035599	29200.539062
126.583504	4200.870117
201.070297	6056.850098
201.289398	11574.709961
202.873398	12410.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126501
PEPMASS=125.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Imidazole-4(5)-acetic Acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126501
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126501
SCANS=6890
80.844704	8763.719727
81.045502	4975026.0
81.247101	9131.799805
88.900002	3934.409912
201.071106	6989.060059
201.290298	12235.820312
202.872406	13201.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126502
PEPMASS=125.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Imidazole-4(5)-acetic Acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126502
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126502
SCANS=6891
51.733898	6030.049805
60.615799	4462.049805
68.3759	5753.129883
72.227097	5970.649902
73.885399	4754.0
77.4291	4725.990234
80.6119	5117.600098
81.045502	4910281.0
96.545898	5573.569824
99.535004	4910.919922
129.915497	5511.919922
201.071701	7994.97998
201.290405	9304.910156
202.871002	12419.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126503
PEPMASS=125.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Imidazole-4(5)-acetic Acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126503
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126503
SCANS=6892
56.888901	3787.419922
58.860199	4200.930176
61.7509	4165.240234
80.845001	10939.860352
81.045601	3824760.0
81.247299	12196.849609
201.071198	8221.700195
201.288101	19056.789062
202.873703	18658.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126504
PEPMASS=125.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Imidazole-4(5)-acetic Acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126504
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126504
SCANS=6893
56.084499	3657.810059
61.2103	3372.209961
63.097099	3264.639893
80.844597	5693.149902
81.045502	2882911.0
81.247398	4378.609863
83.451698	3754.469971
109.547401	4301.100098
128.985199	3733.179932
188.082001	3879.5
200.143005	4430.220215
201.070999	5683.100098
201.288498	14066.450195
202.874298	14680.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126505
PEPMASS=125.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Imidazole-4(5)-acetic Acid - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126505
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126505
SCANS=6894
71.576797	4526.950195
73.201401	4302.439941
80.845299	6230.970215
81.045601	2433926.0
81.246902	5337.560059
93.374496	4047.780029
118.251801	3858.360107
121.437599	3845.179932
149.676605	3470.939941
201.071899	4781.299805
201.289795	13817.790039
202.871902	12368.530273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126506
PEPMASS=130.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1747371 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIAUX=GLUJNGJDHCTUJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126506
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126506
SCANS=6895
59.0135	303489.40625
60.008801	5720.419922
74.024399	6402.399902
88.040298	7237.089844
101.952599	3840.610107
112.736099	4526.129883
113.060501	24372.949219
120.977798	3054.439941
130.087097	1783505.0
136.901993	4094.610107
148.0298	3829.52002
173.485992	4457.370117
187.288193	4227.509766
201.070404	7635.790039
201.289505	10337.030273
202.872894	9862.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126507
PEPMASS=130.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1747371 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(C)C(CC(=O)O)N
INCHI=InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
INCHIAUX=GLUJNGJDHCTUJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126507
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126507
SCANS=6896
50.415501	5434.649902
59.0135	272252.5
77.539101	5252.990234
93.369003	5830.879883
113.060799	21932.189453
130.087204	1623913.0
164.464798	4591.560059
196.755905	6005.549805
201.2892	20279.710938
202.873993	21516.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126508
PEPMASS=143.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-4-Hydroxycyclohexanecarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)O)C(=O)O
INCHI=InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6-
INCHIAUX=HCFRWBBJISAZNK-IZLXSQMJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126508
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126508
SCANS=6897
57.021	51316.480469
69.034401	104730.796875
95.044601	51490.171875
95.049797	627111.0
97.065399	1269639.0
99.081001	63396.46875
125.0606	952191.0
141.055298	326339.09375
143.071106	20594470.0
201.071899	48591.820312
201.2883	71002.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126509
PEPMASS=143.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-4-Hydroxycyclohexanecarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)O)C(=O)O
INCHI=InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6-
INCHIAUX=HCFRWBBJISAZNK-IZLXSQMJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126509
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126509
SCANS=6898
69.034302	116857.898438
72.4916	45148.410156
73.311798	45512.699219
80.967903	46911.601562
86.860001	46187.0
95.049797	703194.625
97.065399	1417218.0
111.808899	40700.0
125.0606	874606.875
141.044693	40064.890625
141.055405	297476.8125
143.071106	19028510.0
170.034302	44923.550781
201.070694	49122.699219
201.289001	130981.398438
202.872406	121707.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126510
PEPMASS=143.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-4-Hydroxycyclohexanecarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)O)C(=O)O
INCHI=InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6-
INCHIAUX=HCFRWBBJISAZNK-IZLXSQMJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126510
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126510
SCANS=6899
53.652	51988.320312
64.257202	56014.148438
65.283699	54677.949219
67.699799	49202.410156
69.034302	57449.339844
69.562202	59020.0
78.445503	44959.800781
95.049797	713590.125
97.065399	1289911.0
99.081596	55976.199219
125.0606	901853.125
141.055405	261575.796875
143.071106	21902520.0
146.329193	53637.25
168.074997	49286.171875
201.070908	68099.882812
202.871201	99366.757812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126511
PEPMASS=143.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-4-Hydroxycyclohexanecarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)O)C(=O)O
INCHI=InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6-
INCHIAUX=HCFRWBBJISAZNK-IZLXSQMJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126511
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126511
SCANS=6900
69.034302	81409.359375
71.044998	49190.21875
71.2435	44504.269531
85.6577	48570.300781
90.113197	40399.53125
95.049896	641857.875
97.065399	1321710.0
125.060501	893269.625
141.055695	294145.40625
143.071106	20458470.0
192.115005	49891.570312
201.071198	76016.960938
201.290604	73312.046875
202.871506	102134.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126512
PEPMASS=143.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-4-Hydroxycyclohexanecarboxylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)O)C(=O)O
INCHI=InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6-
INCHIAUX=HCFRWBBJISAZNK-IZLXSQMJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126512
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126512
SCANS=6901
51.777599	40455.519531
69.034203	73829.773438
83.061897	53485.828125
91.599998	59557.160156
91.662804	44689.121094
92.285896	47632.429688
95.049797	468182.8125
97.065399	1146305.0
109.5271	49611.949219
125.0606	882431.3125
133.042694	52547.421875
141.055603	319617.8125
143.071106	19351350.0
157.819	57934.210938
201.291199	134311.203125
202.872406	109339.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126513
PEPMASS=143.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-4-Hydroxycyclohexanecarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)O)C(=O)O
INCHI=InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6-
INCHIAUX=HCFRWBBJISAZNK-IZLXSQMJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126513
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126513
SCANS=6902
53.196701	8086.390137
69.0345	14796.419922
85.610901	7646.490234
87.044601	7790.52002
95.049698	14890.230469
97.065399	1234998.0
99.081001	46819.730469
125.060699	2839156.0
143.071396	25293.830078
144.074707	13219.5
201.071304	14982.389648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126514
PEPMASS=143.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=trans-4-Hydroxycyclohexanecarboxylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@@H](CC[C@H](C1)O)C(=O)O
INCHI=InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6-
INCHIAUX=HCFRWBBJISAZNK-IZLXSQMJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126514
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126514
SCANS=6903
57.1614	9929.860352
97.065399	870313.6875
99.044701	9007.849609
99.0812	36617.570312
102.9422	7726.740234
125.060699	2153750.0
133.481506	9717.150391
143.070908	20026.929688
201.071503	19189.089844
201.288101	9160.700195
202.875	8874.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126515
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=O-Acetyl-L-serine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
INCHIAUX=VZXPDPZARILFQX-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126515
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126515
SCANS=6904
54.035	9478.580078
56.013901	21176.119141
57.034199	582957.3125
58.029499	99299.15625
59.0135	3357653.0
59.138699	8780.700195
60.992802	67183.3125
62.434101	8923.490234
68.013901	18432.970703
70.025902	9368.349609
70.029404	120126.296875
72.045097	626379.625
73.848999	11127.089844
74.024399	3683787.0
74.2006	10365.330078
84.045097	1836337.0
88.184998	8904.379883
98.0243	1266135.0
101.933197	19644.310547
104.035004	426901.6875
114.854103	8221.410156
116.035004	1565586.0
117.926598	8592.69043
124.843201	9138.849609
146.045593	620598.625
201.289001	19613.109375
202.873398	24080.259766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126516
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=O-Acetyl-L-serine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
INCHIAUX=VZXPDPZARILFQX-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126516
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126516
SCANS=6905
56.013699	12001.509766
56.452599	8575.44043
57.034199	450620.09375
58.029499	82635.273438
58.889099	12452.969727
59.0135	4348540.0
59.017101	134530.296875
59.1385	14980.290039
60.992802	58562.570312
68.013901	19276.269531
69.820503	7541.0
70.029503	84531.34375
72.045097	530741.125
74.024399	2934869.0
74.199898	13096.780273
84.045097	1450426.0
92.492599	7652.580078
98.0243	994555.5
99.417099	7368.02002
101.933601	12714.900391
104.035004	296219.09375
116.035004	1269119.0
146.045593	486117.40625
163.315598	8680.75
188.416	8881.469727
201.070206	11467.490234
201.290405	32229.199219
202.871704	28858.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126517
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=O-Acetyl-L-serine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
INCHIAUX=VZXPDPZARILFQX-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126517
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126517
SCANS=6906
51.7784	8490.049805
56.013901	9395.69043
57.034199	474568.40625
58.029499	81395.546875
59.013401	5306642.0
59.138699	9402.259766
60.992699	50720.898438
68.013802	9121.179688
70.029503	98463.789062
70.250298	8711.160156
72.045097	533998.625
74.024399	3024246.0
84.045097	1450265.0
98.0243	967306.375
101.933296	10060.110352
104.027496	16411.130859
104.034897	334742.40625
116.035004	1274385.0
129.107605	10506.209961
146.045593	538352.125
152.490097	8425.019531
201.070297	10308.200195
201.289505	14733.44043
202.873306	17222.699219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126518
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=O-Acetyl-L-serine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
INCHIAUX=VZXPDPZARILFQX-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126518
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126518
SCANS=6907
54.034901	8857.469727
56.013901	7820.160156
57.034302	426546.1875
58.029499	50407.519531
58.083302	8426.780273
59.0135	5338335.0
59.138599	13130.25
60.992699	46100.421875
63.443298	9259.280273
68.014099	16334.570312
70.029503	87778.546875
72.045197	451261.6875
74.024399	2690269.0
84.045097	1238296.0
97.857399	7817.740234
98.0243	855667.8125
101.933998	9400.30957
104.035004	271124.3125
116.035004	1133997.0
146.0457	443593.8125
192.549194	9304.139648
201.071106	14102.519531
201.290497	27087.839844
202.871902	20850.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126519
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=O-Acetyl-L-serine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
INCHIAUX=VZXPDPZARILFQX-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126519
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126519
SCANS=6908
50.148701	7794.350098
57.034199	308197.1875
58.0294	39737.21875
59.0135	5052877.0
59.018902	155588.796875
60.992699	36839.300781
68.014	9953.870117
70.029404	64531.769531
72.045097	318785.90625
74.024399	1864061.0
74.032097	49499.859375
79.676399	8153.379883
84.045097	928374.625
98.0243	623231.125
101.605598	8103.629883
101.933601	10913.549805
104.035004	193748.203125
116.035004	745712.125
134.180496	9232.179688
146.045593	291027.5
181.503403	9065.05957
201.070694	16539.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126520
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=O-Acetyl-L-serine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
INCHIAUX=VZXPDPZARILFQX-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126520
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126520
SCANS=6909
59.0135	375818.8125
59.0187	11287.099609
60.214802	4362.950195
60.992901	8191.970215
70.029404	25219.109375
72.045197	929686.625
73.848297	5469.779785
74.024399	1867675.0
82.961998	4163.419922
84.045097	90137.53125
96.277199	4698.549805
98.0243	215257.59375
101.934196	6634.220215
104.035004	1300131.0
115.690002	14467.639648
116.035004	6222644.0
116.381401	14910.240234
128.035095	10531.719727
201.286804	15024.049805
202.875504	14614.30957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126521
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=O-Acetyl-L-serine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
INCHIAUX=VZXPDPZARILFQX-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126521
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126521
SCANS=6910
56.696701	9089.950195
59.0135	675548.375
70.029503	49438.238281
72.045197	1183507.0
74.024399	2331542.0
74.031998	57897.800781
78.151001	8752.080078
84.040398	8210.299805
84.045097	106169.703125
97.295502	10739.740234
98.017799	16728.130859
98.024399	275910.40625
101.934402	10420.160156
104.035004	1669463.0
116.035004	7720137.0
119.111801	9075.620117
122.432701	9126.889648
125.8078	11825.040039
128.0354	10568.299805
173.483994	12929.339844
177.761505	8960.490234
201.291794	15799.009766
202.871094	14119.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126522
PEPMASS=146.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=O-Acetyl-L-serine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)OC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
INCHIAUX=VZXPDPZARILFQX-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126522
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126522
SCANS=6911
59.0135	713024.3125
70.029503	27415.740234
72.045197	654859.125
74.024399	1321829.0
83.699501	7533.060059
84.045097	64615.359375
85.870697	7238.290039
91.868896	7915.080078
98.017799	12310.480469
98.0243	164099.40625
104.035103	938965.8125
116.035004	4470660.0
129.036697	7915.450195
141.155594	10167.669922
193.033493	9325.44043
201.070801	9219.200195
201.283493	10134.469727
202.877808	9521.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126523
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspirin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(OC1=C(C(=O)O)C=CC=C1)=O
INCHI=InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
INCHIAUX=BSYNRYMUTXBXSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126523
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126523
SCANS=6912
57.9753	87732.382812
58.888599	12999.419922
59.013401	13581940.0
59.138802	11723.150391
65.039299	1558213.0
67.0186	35179.96875
75.023697	129163.898438
92.026398	69478.882812
92.787003	48662.769531
93.034103	41904540.0
93.281898	47325.601562
94.0373	19199.140625
114.936096	23448.390625
135.0448	58964.011719
136.582596	27789.289062
137.024094	25590730.0
137.467194	31262.759766
138.027405	15729.870117
178.8806	35741.53125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126524
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspirin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(OC1=C(C(=O)O)C=CC=C1)=O
INCHI=InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
INCHIAUX=BSYNRYMUTXBXSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126524
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126524
SCANS=6913
52.1595	8238.179688
55.0942	8625.790039
57.9753	93294.226562
58.888802	40823.578125
59.013401	13912740.0
59.018799	491732.59375
59.138401	34527.03125
65.039299	1666273.0
65.045502	51884.089844
67.018501	38505.839844
75.023598	133870.703125
92.026299	63460.25
92.787498	125505.796875
93.034103	42424160.0
93.044899	1045702.0
93.281502	118914.203125
94.0373	29144.109375
114.935997	35822.890625
135.045105	54202.941406
136.583603	73709.976562
137.024094	24280370.0
137.466797	68902.796875
138.026794	13137.780273
146.026398	8487.410156
176.480896	8576.299805
178.880203	31883.779297
183.021194	10839.280273
193.592102	8534.94043
202.8741	7707.560059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126525
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspirin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(OC1=C(C(=O)O)C=CC=C1)=O
INCHI=InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
INCHIAUX=BSYNRYMUTXBXSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126525
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126525
SCANS=6914
53.864799	8297.900391
57.975399	148313.59375
58.509499	8034.720215
58.888699	18845.820312
59.013401	7703613.0
59.1385	16340.330078
65.039299	960924.625
67.018799	17555.75
75.023598	68382.40625
76.321602	8464.530273
84.990501	10795.320312
92.026398	43845.808594
92.787804	62049.570312
93.034103	25559570.0
93.281403	56647.109375
94.0373	18894.820312
114.936096	52396.839844
135.044998	43120.269531
136.584	40632.789062
137.024094	16438150.0
137.4664	35692.980469
138.027298	10909.089844
146.025406	8315.349609
178.880493	56692.109375
179.057495	11222.230469
201.289093	16092.330078
202.871994	16956.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126526
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspirin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(OC1=C(C(=O)O)C=CC=C1)=O
INCHI=InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
INCHIAUX=BSYNRYMUTXBXSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126526
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126526
SCANS=6915
50.285301	8470.379883
57.9753	159645.0
59.013401	5325835.0
59.016998	173767.796875
65.039299	646422.8125
67.0187	14167.509766
75.023598	56681.449219
84.9907	21055.320312
92.026398	29197.089844
93.034103	17808690.0
94.037102	13521.389648
114.935997	54329.449219
135.044907	24267.5
137.024094	11477410.0
142.732697	8160.959961
178.880402	61444.710938
205.398407	8390.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126527
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspirin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(OC1=C(C(=O)O)C=CC=C1)=O
INCHI=InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
INCHIAUX=BSYNRYMUTXBXSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126527
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126527
SCANS=6916
56.011902	8770.900391
57.975399	217280.5
58.888901	8556.69043
59.0135	3217755.0
63.9389	8495.360352
65.039299	334110.8125
65.068001	8390.459961
75.023598	23766.220703
84.990601	18367.369141
86.115898	7844.459961
92.026802	16993.789062
92.787399	22416.679688
93.034203	10860070.0
93.282097	21760.960938
94.037399	9324.900391
114.936096	74807.46875
126.7099	10404.900391
129.279999	8805.679688
135.045105	14465.570312
136.583496	14855.969727
137.024094	7404761.0
137.467896	17842.470703
178.880402	87123.273438
180.086304	7414.040039
196.9729	7521.359863
201.071304	12479.69043
201.289001	22971.490234
202.872299	18291.119141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126528
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspirin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(OC1=C(C(=O)O)C=CC=C1)=O
INCHI=InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
INCHIAUX=BSYNRYMUTXBXSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126528
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126528
SCANS=6917
57.600399	9952.339844
65.384399	7824.290039
84.397797	7701.97998
84.990601	11516.209961
93.479897	9229.900391
98.834503	10992.349609
103.018303	8405.099609
114.9366	13007.669922
137.0242	2468984.0
173.500504	11490.730469
201.072296	18334.740234
201.292496	32317.259766
202.8703	23303.419922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126529
PEPMASS=179.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aspirin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(OC1=C(C(=O)O)C=CC=C1)=O
INCHI=InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
INCHIAUX=BSYNRYMUTXBXSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126529
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126529
SCANS=6918
52.3643	8154.680176
66.888603	7745.47998
69.8367	7559.649902
76.738403	9530.419922
84.321404	8367.019531
93.034897	13612.700195
137.024307	3144707.0
153.491196	8726.25
201.287292	20883.839844
202.876404	21763.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126530
PEPMASS=102.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N,N-Dimethylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC(=O)O
INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126530
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126530
SCANS=6919
59.0135	29928.669922
59.0653	4303.319824
81.888802	4064.840088
84.045097	33542.390625
102.055702	268935.1875
201.071106	6168.259766
201.290695	16868.160156
202.871796	13759.110352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126531
PEPMASS=102.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N,N-Dimethylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC(=O)O
INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126531
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126531
SCANS=6920
52.0191	4549.359863
52.1189	4643.109863
58.997002	3997.139893
59.0135	25986.820312
63.009399	5067.390137
69.389099	4045.040039
78.867203	3885.649902
79.285599	4733.129883
84.045097	35252.738281
102.055702	292998.1875
154.821503	4898.490234
155.405899	4390.02002
165.943893	4662.339844
201.071594	5362.990234
201.292297	15252.709961
202.870499	10661.519531
207.734207	4956.899902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126532
PEPMASS=102.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N,N-Dimethylglycine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC(=O)O
INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126532
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126532
SCANS=6921
51.462299	5291.52002
59.0135	24698.699219
84.045097	26057.820312
92.924599	6117.790039
96.9701	5874.100098
102.055702	213741.90625
131.913696	5334.790039
201.070908	10288.919922
201.285599	17155.550781
202.875	12144.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126533
PEPMASS=102.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=N,N-Dimethylglycine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CN(C)CC(=O)O
INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126533
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126533
SCANS=6922
63.4566	3348.75
64.898499	3629.040039
84.045097	101884.0
166.725693	4223.370117
201.072098	10116.259766
201.285004	5267.580078
202.878601	4059.610107
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126534
PEPMASS=116.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-AVA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126534
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126534
SCANS=6923
52.019001	5501.859863
59.013401	13818.009766
68.050201	27353.769531
70.065903	4627.689941
72.0532	6647.419922
74.024597	4659.459961
78.073997	3435.320068
86.625	3226.330078
89.014297	10929.160156
98.060699	19259.789062
99.9254	68319.71875
106.463303	3349.550049
116.071404	1420894.0
116.9282	35035.621094
148.922806	3720.51001
157.231201	3349.899902
201.289093	6641.549805
202.872192	5763.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126535
PEPMASS=116.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-AVA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126535
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126535
SCANS=6924
59.0135	14890.129883
65.178596	3886.889893
68.050201	28149.820312
72.052902	5723.740234
74.024399	10041.540039
89.014297	11569.410156
98.0606	30574.150391
99.253601	4389.209961
99.9254	73113.96875
116.071404	1546516.0
116.9282	45025.808594
189.441193	4408.049805
201.070908	5523.649902
201.289795	13641.820312
202.872406	13168.040039
206.337402	5151.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126536
PEPMASS=116.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-AVA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126536
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126536
SCANS=6925
53.9627	4157.410156
59.013599	15845.330078
64.691299	4111.899902
65.005997	4238.129883
68.050301	20193.800781
88.939796	4621.569824
89.014198	10636.769531
98.060699	20496.380859
99.9254	73368.890625
116.025299	10230.209961
116.071404	1142780.0
116.928101	46998.328125
202.871399	5542.52002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126537
PEPMASS=116.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-AVA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126537
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126537
SCANS=6926
51.599098	4178.819824
53.8745	3681.449951
54.388599	4021.709961
55.797501	4134.399902
59.0135	19491.240234
63.881401	3929.0
68.050201	17740.039062
68.314598	3832.449951
70.066101	4198.540039
74.024399	4634.910156
89.014099	13551.700195
98.060799	11608.30957
99.919296	5149.399902
99.925301	57056.859375
109.275101	4352.640137
116.0252	11935.200195
116.071404	813747.625
116.928101	39419.699219
123.727898	3884.75
201.070999	7120.410156
201.288895	16548.640625
202.872192	15903.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126538
PEPMASS=116.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-AVA - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126538
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126538
SCANS=6927
54.4221	3298.080078
56.3321	4188.0
59.0135	15608.870117
68.050301	5021.580078
89.014099	13865.969727
98.060799	6220.839844
99.925301	54281.710938
102.369598	4067.679932
116.025597	4006.02002
116.071404	376386.90625
116.928299	28722.839844
127.275803	3936.689941
201.071198	6281.27002
201.288498	13466.549805
202.873795	13619.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126539
PEPMASS=116.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=5-AVA - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126539
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126539
SCANS=6928
50.243	3372.330078
66.632103	3506.52002
68.0504	8039.330078
70.065903	6857.410156
74.024399	5157.290039
95.001701	3679.0
98.060699	112928.601562
111.426003	3938.52002
150.791397	3723.72998
201.070602	7125.290039
201.289093	5961.689941
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126540
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homogentisic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)CC(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126540
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126540
SCANS=6929
59.435699	326135.8125
69.8601	332836.59375
80.026604	587521.3125
87.352203	343568.6875
93.034599	1032334.0
104.756798	360727.1875
108.0215	56515020.0
117.827797	321037.0
121.029297	6364057.0
122.037102	179859696.0
123.044899	198284000.0
167.034897	3393962.0
201.070496	424591.8125
201.288803	713679.0
202.873993	694905.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126541
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homogentisic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)CC(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126541
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126541
SCANS=6930
67.723099	334220.8125
70.494904	431001.5
80.027	628752.625
88.355003	409808.3125
93.034698	636368.875
108.0215	49040120.0
121.029297	4726616.0
122.037102	158595504.0
123.044899	180660992.0
167.034897	2523623.0
201.072205	762165.3125
201.289505	841269.3125
202.872803	984429.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126542
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homogentisic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)CC(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126542
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126542
SCANS=6931
80.026802	729413.8125
82.1866	326137.8125
92.053802	350481.59375
93.034103	956673.6875
105.465599	355300.59375
108.0215	55940120.0
121.029297	5357000.0
122.037102	177704704.0
123.044899	205055600.0
167.035004	3298383.0
173.503799	733180.1875
201.288101	757917.875
202.873703	990812.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126543
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homogentisic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)CC(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126543
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126543
SCANS=6932
65.220398	387533.6875
80.026001	495371.5
80.704597	368260.40625
86.240097	410779.1875
93.033997	1114996.0
108.0214	52480792.0
121.029297	4976168.0
122.037102	167195104.0
123.044899	181575104.0
138.330902	337092.40625
167.034805	2710081.0
173.484802	832667.875
191.224701	417713.1875
201.070908	650081.5
201.290405	1277818.0
202.870605	1009890.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126544
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homogentisic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)CC(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126544
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126544
SCANS=6933
50.060699	315288.90625
57.288799	335571.40625
64.328903	349080.0
74.158501	341556.3125
80.026199	399381.5
93.034103	898649.875
95.050003	442364.59375
95.364502	338845.40625
108.0214	44920400.0
121.029297	4639019.0
122.037102	150059008.0
122.669296	547923.875
123.044899	180572704.0
166.268005	373860.3125
167.034805	3015931.0
173.503601	747536.375
182.400208	436516.40625
201.289093	1101077.0
202.8741	874542.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126545
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homogentisic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)CC(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126545
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126545
SCANS=6934
59.180901	283306.90625
85.447701	355228.09375
85.8116	298088.8125
101.103302	313110.1875
122.6689	610533.6875
123.044899	282247488.0
123.422699	464980.3125
201.071503	571545.125
201.287903	992122.125
202.874405	910741.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126546
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homogentisic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)CC(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126546
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126546
SCANS=6935
79.0821	305669.8125
81.6194	310944.1875
86.384201	314816.90625
105.1269	364206.09375
106.032204	302894.3125
123.044899	271457792.0
127.036102	342791.6875
202.869904	552355.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126547
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homogentisic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)CC(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126547
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126547
SCANS=6936
51.924099	301144.8125
51.926998	294888.5
65.025299	388698.5
95.449303	389717.8125
98.878998	326471.8125
122.669403	564019.5
123.044899	286000000.0
123.422897	510973.5
201.070908	642857.6875
201.2314	351658.8125
201.288803	1383296.0
202.873093	1391302.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126548
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homogentisic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)CC(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126548
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126548
SCANS=6937
62.533401	332409.1875
80.119003	333370.5
81.186501	304863.40625
86.258698	371619.59375
110.126404	307660.3125
122.669502	505919.5
123.045097	276848704.0
123.422501	630567.375
147.398102	386508.1875
173.485199	847437.875
201.072098	566258.3125
201.288696	1912680.0
202.873505	1865513.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126549
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Homogentisic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(c(cc1O)CC(=O)O)O
INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126549
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126549
SCANS=6938
52.012699	328872.40625
52.3479	356385.5
59.0327	327323.09375
104.4189	314324.3125
111.727898	295351.6875
122.670403	472695.59375
123.045097	237199600.0
173.485001	787101.375
191.072601	300249.90625
201.289993	914839.625
202.871506	1209032.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126550
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DEHYDROASCORBIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C1C(=O)C(=O)C(=O)O1)O)O
INCHI=InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2
INCHIAUX=SBJKKFFYIZUCET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126550
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126550
SCANS=6939
53.003101	26211.910156
55.0187	113786.398438
56.998199	6499.640137
57.034401	23548.179688
59.013599	97992.40625
65.578499	3437.300049
67.018799	12043.200195
68.998001	24215.769531
69.014397	4386.189941
71.013603	432464.59375
71.020699	11644.259766
72.992897	12133.700195
73.029198	36550.621094
76.969902	36725.269531
80.998199	8861.790039
83.013603	54878.769531
85.029404	7468.169922
87.003998	3437.439941
87.008598	41068.050781
93.034698	3894.290039
94.980103	9878.410156
96.992699	43379.738281
98.939201	4159.009766
99.008499	237655.796875
104.995499	4077.620117
111.0084	21250.800781
112.9879	420872.8125
115.003403	25750.279297
124.9879	111179.0
128.995407	4377.850098
129.019501	7385.370117
140.949905	5734.709961
142.998398	208724.296875
154.947403	270415.0
172.957901	26104.439453
173.009201	52513.488281
201.071594	5619.100098
201.289795	9038.450195
202.872803	4604.72998
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126551
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DEHYDROASCORBIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C1C(=O)C(=O)C(=O)O1)O)O
INCHI=InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2
INCHIAUX=SBJKKFFYIZUCET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126551
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126551
SCANS=6940
53.002899	35387.589844
55.0186	145451.40625
56.998001	7266.220215
57.034302	35580.410156
59.0135	147469.296875
67.018799	14608.450195
68.092499	6011.439941
68.997902	32056.5
71.013496	590747.375
72.992599	11706.870117
73.029099	54974.878906
76.969803	25520.539062
81.936203	6659.859863
83.013496	71235.296875
87.008301	55435.820312
94.980301	6912.209961
96.9925	41788.089844
98.552101	6323.339844
99.008301	326417.0
102.216904	6552.209961
102.525398	5815.759766
111.0084	33464.890625
112.987801	588814.8125
115.003502	32675.929688
124.987801	132359.5
129.018799	8208.740234
142.998398	234072.09375
145.014206	6939.220215
154.947205	190292.90625
172.956894	13897.620117
173.008896	49153.28125
201.071503	7709.310059
201.289001	27485.0
202.873093	31978.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126552
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DEHYDROASCORBIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C1C(=O)C(=O)C(=O)O1)O)O
INCHI=InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2
INCHIAUX=SBJKKFFYIZUCET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126552
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126552
SCANS=6941
53.002899	32481.339844
53.067001	4472.709961
55.0186	131556.40625
56.997898	15293.650391
57.034199	31615.460938
59.0135	124379.0
63.9203	4603.859863
64.447899	5794.72998
67.0186	14693.849609
68.997902	31915.929688
71.013496	577512.3125
72.992897	12432.419922
73.029198	56627.300781
76.969597	22445.779297
80.6875	4483.149902
80.997902	11120.839844
83.013496	73441.117188
84.9925	5386.830078
85.029297	10612.860352
87.004097	4994.459961
87.0084	66774.5
94.980301	7439.149902
96.992599	45800.128906
99.0084	315071.1875
103.594398	4548.649902
111.008499	34188.351562
112.987801	553775.3125
115.003403	29468.179688
124.987801	137325.59375
125.393097	4665.919922
129.018997	8815.879883
132.990601	5711.470215
140.9496	6637.720215
142.998398	256204.5
145.014099	5404.089844
154.947296	159463.59375
172.956802	7626.060059
173.009003	55189.089844
173.502899	6116.689941
201.072495	10019.009766
201.291306	8628.5
202.871094	6056.470215
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126553
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DEHYDROASCORBIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C1C(=O)C(=O)C(=O)O1)O)O
INCHI=InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2
INCHIAUX=SBJKKFFYIZUCET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126553
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126553
SCANS=6942
53.0028	32135.960938
54.296001	5026.77002
55.0186	165420.203125
56.997898	13652.070312
57.034199	28634.660156
59.0135	145491.703125
60.992599	8094.919922
67.018799	17698.109375
68.997902	29296.279297
71.013496	662323.5
71.020599	20375.650391
72.931198	4500.569824
72.992897	13305.179688
73.029099	56605.441406
74.2136	5655.799805
76.969597	17922.140625
80.997902	20014.689453
83.013397	72757.21875
84.570503	4862.25
84.992401	8657.179688
85.029198	9059.269531
87.0084	64891.460938
96.992599	61217.050781
98.939102	7976.330078
99.008301	343762.8125
111.008301	37114.640625
112.987801	620620.125
113.002502	16064.400391
115.003403	34820.230469
124.987801	156039.703125
127.003899	6204.220215
129.018707	12189.629883
140.948502	6305.819824
142.998306	287160.8125
154.947296	156539.296875
165.481796	5515.990234
172.957794	15820.200195
173.009003	66086.453125
173.119705	5629.470215
201.2883	14361.580078
202.873901	16108.790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126554
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DEHYDROASCORBIC ACID - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C1C(=O)C(=O)C(=O)O1)O)O
INCHI=InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2
INCHIAUX=SBJKKFFYIZUCET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126554
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126554
SCANS=6943
53.002899	34588.640625
55.0186	147510.40625
56.997898	15513.719727
57.034199	37087.558594
59.0135	149783.296875
66.421898	5316.410156
67.018997	13395.269531
68.997803	30592.439453
69.523102	5964.339844
71.013496	627463.625
72.992599	9316.610352
73.029099	55227.449219
76.969704	16787.439453
77.807899	6821.930176
78.598701	5786.799805
80.998001	14066.400391
83.013496	71151.242188
84.9925	8666.879883
85.029297	14492.75
87.0084	59017.390625
96.992599	52619.390625
99.008301	312443.1875
111.008301	34420.519531
112.987801	594192.1875
115.003403	35245.21875
124.987801	142381.796875
129.019501	9789.5
142.998398	267107.3125
154.947296	158575.90625
172.957306	13670.019531
173.009003	61952.0
188.337601	6900.470215
201.072006	7586.609863
201.289795	22934.089844
202.871704	23800.810547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126555
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DEHYDROASCORBIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C1C(=O)C(=O)C(=O)O1)O)O
INCHI=InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2
INCHIAUX=SBJKKFFYIZUCET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126555
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126555
SCANS=6944
54.340401	3670.810059
55.995499	3410.050049
57.034401	17954.859375
62.993698	3260.070068
71.013702	172280.5
78.196701	3712.399902
85.029297	58058.539062
99.008499	123370.101562
111.008797	18672.990234
111.081299	6008.22998
112.988098	17623.230469
115.003403	7285.97998
129.019196	49199.929688
133.010895	8843.419922
140.949493	8047.709961
142.998505	294469.90625
145.014206	15315.030273
152.996796	9941.160156
153.016693	10097.879883
154.947403	226332.59375
172.957504	7410.100098
201.070206	6078.939941
201.287598	9707.620117
202.874405	6720.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126556
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DEHYDROASCORBIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C1C(=O)C(=O)C(=O)O1)O)O
INCHI=InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2
INCHIAUX=SBJKKFFYIZUCET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126556
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126556
SCANS=6945
57.034302	22684.419922
67.144798	4419.359863
71.013496	228111.296875
83.013603	5639.089844
85.029198	73341.84375
92.788498	4714.589844
99.0084	164743.296875
101.023903	5414.22998
111.008301	21812.849609
111.081596	5008.069824
112.987801	17732.400391
115.004303	4989.640137
127.7752	5589.549805
129.019196	56429.371094
140.949005	10750.320312
142.998306	388431.6875
145.013794	22630.939453
152.996201	7972.390137
153.016998	10426.370117
154.947296	132410.0
154.997604	6340.779785
201.071198	12517.429688
201.287292	28225.269531
202.874298	26352.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126557
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DEHYDROASCORBIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C1C(=O)C(=O)C(=O)O1)O)O
INCHI=InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2
INCHIAUX=SBJKKFFYIZUCET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126557
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126557
SCANS=6946
57.034199	23140.369141
59.058399	4194.669922
71.013496	240031.40625
83.013702	6337.720215
85.029099	69866.820312
99.0084	173582.09375
101.024101	5837.009766
111.0084	19165.289062
111.081596	4624.379883
112.987701	15294.370117
115.003502	7352.720215
129.019104	65421.648438
133.010696	6746.169922
140.949997	7292.430176
142.998306	402767.0
145.013794	20326.759766
153.017105	5866.649902
154.947296	113647.203125
201.071899	8744.889648
201.291107	12991.389648
202.870804	10159.389648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126558
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DEHYDROASCORBIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C1C(=O)C(=O)C(=O)O1)O)O
INCHI=InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2
INCHIAUX=SBJKKFFYIZUCET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126558
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126558
SCANS=6947
57.034302	33069.449219
71.013496	280228.6875
79.937599	5097.049805
85.0243	6579.669922
85.029099	89643.90625
99.0084	189251.5
109.302696	6344.5
111.008301	26121.140625
112.987602	23145.0
112.995796	6083.089844
115.003799	11527.44043
129.019196	78230.90625
133.010193	10743.870117
140.660995	6790.100098
140.949203	8198.240234
142.998306	462926.6875
145.013901	21549.929688
153.016296	8218.370117
154.947205	100022.101562
173.485001	7067.97998
201.071198	17428.349609
201.289993	27704.929688
202.871704	26632.029297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126559
PEPMASS=173.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DEHYDROASCORBIC ACID - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C1C(=O)C(=O)C(=O)O1)O)O
INCHI=InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2
INCHIAUX=SBJKKFFYIZUCET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126559
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126559
SCANS=6948
57.034302	23079.269531
57.139301	5558.189941
64.270897	6718.410156
71.013496	249054.90625
85.029099	82514.492188
99.001602	9237.269531
99.008301	181450.09375
106.612503	6469.040039
111.0084	22299.929688
112.987602	24351.189453
124.260002	5610.439941
129.018997	68970.28125
133.010895	10353.919922
140.948807	9078.200195
142.998306	448126.8125
145.013901	24757.789062
152.996506	6163.129883
153.017593	14419.990234
154.947296	95292.078125
168.060303	6603.069824
173.924805	5978.709961
191.521606	5859.459961
201.070908	10249.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126560
PEPMASS=218.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ritalinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126560
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126560
SCANS=6949
55.492298	99042.023438
56.550598	108965.101562
56.624298	112250.101562
70.277298	98981.867188
91.055099	3403488.0
93.882301	93693.65625
94.5756	107228.5
110.458504	107186.5
117.070801	1718126.0
120.517502	94780.703125
129.070908	553845.875
143.085403	153039.703125
145.102402	151748.40625
172.113693	309725.0
173.483307	154331.59375
174.128693	70522448.0
175.132095	558543.375
201.071701	150389.40625
201.288605	335337.8125
202.873093	263321.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126561
PEPMASS=218.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ritalinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126561
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126561
SCANS=6950
72.726799	111660.601562
75.381897	101221.101562
85.303497	108109.703125
91.055099	3270916.0
93.821701	98101.796875
117.0634	139730.59375
117.070801	1660551.0
129.070694	400373.59375
143.085999	161263.796875
145.102493	196264.40625
157.471405	117510.601562
172.113602	510391.3125
174.128693	70094224.0
175.131897	613845.375
201.071701	128007.601562
201.289505	459618.5
202.872299	443436.0
215.774506	148856.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126562
PEPMASS=218.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ritalinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126562
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126562
SCANS=6951
57.864101	103961.0
85.281998	100972.898438
91.055298	3278587.0
113.550301	116965.5
117.0709	1647331.0
129.070908	311556.0
143.086197	235202.09375
145.102493	160630.796875
157.100906	148895.0
172.113297	282465.40625
173.485107	156731.5
174.128799	69071040.0
175.132202	510200.8125
201.071304	132277.703125
201.291397	281410.90625
202.870499	298530.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126563
PEPMASS=218.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ritalinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126563
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126563
SCANS=6952
63.345798	164902.296875
63.596901	131399.59375
68.444397	138356.296875
91.055099	3031061.0
117.070801	1863599.0
129.070999	312032.8125
143.085907	210150.796875
172.113205	383815.3125
174.128693	62524960.0
175.131805	393277.59375
187.166595	170712.296875
201.289001	497627.59375
202.872696	490970.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126564
PEPMASS=218.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ritalinic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126564
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126564
SCANS=6953
60.367901	124396.101562
91.055099	2321769.0
106.014999	130297.5
117.070801	1267359.0
129.071198	191296.90625
143.085907	155742.59375
157.103302	143672.296875
172.113495	260930.703125
174.128693	50484140.0
175.132202	252593.59375
184.381195	135220.5
201.071701	152351.5
201.288406	382217.09375
202.873596	383786.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126565
PEPMASS=218.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ritalinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126565
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126565
SCANS=6954
91.055298	92627.1875
104.096397	76014.921875
135.473297	63383.78125
139.767197	69830.6875
142.401993	77201.4375
174.128693	77455856.0
174.764999	189263.90625
175.132202	568427.875
178.205307	69800.539062
201.287994	295921.40625
202.873901	286690.8125
206.118698	165229.296875
218.119598	109215.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126566
PEPMASS=218.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ritalinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126566
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126566
SCANS=6955
61.029202	90331.273438
66.566399	88575.171875
73.786003	97972.007812
82.275002	95591.671875
105.054703	102011.203125
105.704697	85423.742188
128.298706	114834.703125
162.893997	106243.601562
166.511993	115879.101562
172.113602	117422.796875
174.128693	90264048.0
174.764008	173590.203125
175.132095	525410.125
201.2901	257584.0
202.872604	247713.203125
206.119202	165038.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126567
PEPMASS=218.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ritalinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126567
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126567
SCANS=6956
91.055199	258716.796875
110.372597	109362.703125
170.422394	119542.898438
173.483902	125003.398438
174.128693	92618096.0
175.132004	460877.09375
201.070694	165718.203125
201.289001	203611.90625
202.873001	159761.703125
206.119293	191690.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126568
PEPMASS=218.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ritalinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126568
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126568
SCANS=6957
60.986599	104112.101562
64.4048	100035.296875
121.807602	118053.5
163.667694	110711.0
174.128799	64009860.0
175.132202	428521.59375
201.070999	261924.09375
201.290405	424503.09375
202.871994	359647.0
217.106598	112002.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126569
PEPMASS=218.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ritalinic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(C2CCCCN2)C(=O)O
INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
INCHIAUX=INGSNVSERUZOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126569
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126569
SCANS=6958
66.679802	86736.273438
108.889297	98372.351562
174.128693	29154210.0
175.132401	188331.0
190.696198	77365.007812
201.071701	111629.601562
201.289993	177842.0
202.871994	242258.203125
218.119598	89844.492188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126570
PEPMASS=407.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Amlodipine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN
INCHI=InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
INCHIAUX=HTIQEAQVCYTUBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126570
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126570
SCANS=6959
59.013699	11527.759766
59.3601	7536.22998
61.988098	22016.929688
63.080502	7281.5
104.953598	7477.77002
111.000603	212681.0
120.044998	14029.05957
133.053497	9273.019531
163.063797	13177.929688
164.035202	17756.400391
178.051804	18767.410156
183.011795	31635.800781
192.066498	15353.889648
201.070297	13613.320312
201.285995	30478.849609
202.875793	27681.140625
207.068802	13018.25
209.093094	21795.759766
220.062195	12182.80957
222.057602	10927.570312
236.055206	11597.030273
237.124298	21268.060547
243.852005	8022.950195
249.089005	17379.490234
251.080093	97363.25
264.354614	9145.879883
267.100311	22187.009766
267.135712	21235.720703
281.06839	13992.370117
287.035095	18239.230469
295.130005	443136.0
296.133606	27463.160156
300.044312	9400.05957
311.168488	20960.269531
317.046814	25920.599609
325.184296	70327.429688
339.1362	28217.580078
361.09671	76196.273438
375.112213	57161.980469
407.139191	33462.558594
408.136993	11267.219727
417.303009	10572.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126571
PEPMASS=124.007
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Taurine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS(=O)(=O)O)N
INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126571
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126571
SCANS=6960
56.6329	3866.77002
64.969902	20421.800781
78.3508	4112.100098
79.957001	171318.0
80.964798	16029.280273
94.980301	15525.950195
106.980598	74592.90625
110.1064	3992.870117
118.054604	3907.439941
201.071594	10670.620117
201.290405	15709.110352
202.871994	18106.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126572
PEPMASS=124.007
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Taurine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CS(=O)(=O)O)N
INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126572
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126572
SCANS=6961
61.777302	8769.679688
64.970001	26838.759766
68.873802	8558.110352
79.952103	12366.490234
79.9571	245938.40625
80.964897	27030.199219
91.696404	10315.759766
94.980698	24622.029297
106.980698	125147.5
128.557007	9849.450195
140.982697	10415.790039
201.070999	20020.130859
201.289307	24282.669922
202.874802	26969.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126573
PEPMASS=123.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Hydroxymethyl-phenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CO
INCHI=InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2
INCHIAUX=OKVJCVWFVRATSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126573
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126573
SCANS=6962
52.6432	46845.289062
63.481998	44492.910156
65.036003	47670.429688
65.039299	906676.8125
67.0187	62123.460938
75.023598	64667.171875
77.039398	132315.296875
80.026398	70119.328125
81.034203	205278.59375
93.034203	7466441.0
93.849503	53341.519531
95.049797	1527824.0
105.034302	980974.8125
106.042297	215258.0
108.0214	158822.203125
121.029297	368246.09375
123.044899	8712072.0
145.664703	47709.53125
201.071701	51608.769531
201.289093	158658.0
202.872894	129472.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126574
PEPMASS=123.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Hydroxymethyl-phenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CO
INCHI=InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2
INCHIAUX=OKVJCVWFVRATSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126574
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126574
SCANS=6963
56.150398	17155.560547
58.246201	18668.900391
62.6875	20035.130859
65.039299	637557.375
67.018799	36926.859375
75.023697	58829.058594
77.039299	59354.078125
79.055099	30170.529297
80.026398	59810.570312
80.679802	20374.650391
81.034103	143235.59375
93.034203	4997908.0
95.049797	1021551.0
105.034302	656905.3125
106.042198	126635.898438
108.0215	128910.296875
121.029099	243662.40625
123.044899	5667901.0
129.100906	24023.259766
146.025604	19836.640625
201.070908	27022.679688
201.2892	63375.738281
202.873093	60413.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126575
PEPMASS=123.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Hydroxymethyl-phenol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CO
INCHI=InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2
INCHIAUX=OKVJCVWFVRATSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126575
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126575
SCANS=6964
56.523201	12193.0
59.2771	12977.910156
60.068501	14677.490234
65.039299	426480.1875
67.018898	17529.419922
77.039299	51730.851562
79.054901	18882.660156
80.026703	34309.140625
81.034203	99291.703125
91.272903	15072.620117
91.953697	14513.650391
92.026497	14684.580078
93.034203	3853905.0
95.049797	855894.5
103.991501	15797.209961
105.034302	517168.8125
106.042297	118889.398438
108.0214	122632.296875
111.320602	14620.030273
121.029198	175687.296875
123.044899	4282588.0
133.152206	15896.0
201.287994	33646.210938
202.873093	33770.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126576
PEPMASS=123.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Hydroxymethyl-phenol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(cc(c1)O)CO
INCHI=InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2
INCHIAUX=OKVJCVWFVRATSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126576
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126576
SCANS=6965
50.235001	9952.790039
61.471401	10736.419922
76.765099	9983.849609
81.034203	25255.820312
89.198799	10177.889648
93.034203	191863.90625
95.049797	144628.59375
105.034302	1019728.0
108.0215	17323.330078
123.044899	117610.796875
173.504105	23552.710938
201.070206	26283.599609
201.290405	78641.757812
202.871704	70547.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126577
PEPMASS=163.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ET5957500 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(c1ccccc1)C(=O)O
INCHI=InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
INCHIAUX=OFJWFSNDPCAWDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126577
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126577
SCANS=6966
54.5835	112146.796875
89.688004	92056.65625
96.9646	85008.90625
116.920601	139350.09375
117.070801	272117.90625
118.992798	143748.703125
119.086304	9743670.0
201.071106	138278.203125
201.289001	356825.90625
202.873505	405815.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126578
PEPMASS=163.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ET5957500 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(c1ccccc1)C(=O)O
INCHI=InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
INCHIAUX=OFJWFSNDPCAWDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126578
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126578
SCANS=6967
60.952301	84852.46875
61.566601	79613.0
62.8647	71225.828125
63.429298	73511.796875
65.916702	72988.898438
94.555496	68360.023438
95.247498	74920.9375
116.920799	139980.09375
117.070602	436673.3125
118.992599	192725.203125
119.086304	11931880.0
133.467697	83519.703125
143.260193	79574.84375
201.070694	128775.296875
201.290497	167067.296875
202.871704	147983.90625
203.319199	83973.742188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126579
PEPMASS=163.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ET5957500 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(c1ccccc1)C(=O)O
INCHI=InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
INCHIAUX=OFJWFSNDPCAWDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126579
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126579
SCANS=6968
56.724499	77292.328125
116.920998	108280.601562
117.0709	293517.6875
118.992401	174872.703125
119.086502	10358900.0
163.074707	88590.773438
201.070602	145593.296875
201.289398	206649.5
202.872101	188242.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126580
PEPMASS=163.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ET5957500 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(c1ccccc1)C(=O)O
INCHI=InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
INCHIAUX=OFJWFSNDPCAWDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126580
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126580
SCANS=6969
59.312698	82113.601562
62.540699	68378.617188
70.557999	74748.03125
74.9048	81034.742188
84.299103	79963.3125
89.856499	81078.5
103.529999	75027.09375
115.165802	91107.640625
116.920898	129543.296875
117.070702	479635.6875
118.992798	135509.703125
119.086304	12683510.0
132.768799	81573.328125
140.720795	80870.796875
163.076096	88355.351562
201.071106	114224.0
201.289902	257149.5
202.872299	245980.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126581
PEPMASS=163.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ET5957500 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(c1ccccc1)C(=O)O
INCHI=InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
INCHIAUX=OFJWFSNDPCAWDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126581
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126581
SCANS=6970
52.801601	82180.046875
62.112999	85461.703125
64.785301	84365.273438
68.688202	90842.882812
71.252998	88278.796875
71.9944	102791.796875
73.311401	75094.476562
75.383202	79255.289062
79.932701	89774.398438
92.7771	91447.140625
94.530899	80620.382812
95.553802	81355.3125
116.9207	183925.59375
117.070602	369879.8125
119.086304	9903704.0
136.917694	95365.609375
201.071106	117230.203125
201.288406	394807.8125
202.873901	436082.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126582
PEPMASS=163.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ET5957500 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(c1ccccc1)C(=O)O
INCHI=InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
INCHIAUX=OFJWFSNDPCAWDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126582
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126582
SCANS=6971
55.639	79296.210938
61.028999	71157.726562
65.463203	70873.601562
72.4841	73219.28125
75.371201	64518.519531
75.4562	74705.320312
93.034599	105765.101562
95.878197	67298.648438
112.5784	59039.609375
117.070702	1845592.0
118.729301	113412.0
118.992699	91431.0
119.086304	57018540.0
119.445198	86990.242188
172.094498	68572.5
201.070602	135252.40625
201.290207	183073.40625
202.871902	172163.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126583
PEPMASS=163.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ET5957500 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(c1ccccc1)C(=O)O
INCHI=InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
INCHIAUX=OFJWFSNDPCAWDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126583
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126583
SCANS=6972
61.029202	82331.390625
78.134102	63212.480469
93.034103	79828.359375
114.150101	66480.953125
117.0709	1492154.0
118.728897	87111.453125
118.992897	138279.203125
119.086502	51255540.0
119.446297	90504.90625
163.076996	90566.398438
201.071701	87325.476562
201.286896	185324.90625
202.875305	200457.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126584
PEPMASS=163.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ET5957500 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(c1ccccc1)C(=O)O
INCHI=InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
INCHIAUX=OFJWFSNDPCAWDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126584
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126584
SCANS=6973
52.967098	74272.492188
82.908699	79937.546875
93.034698	92713.976562
94.358498	85309.867188
117.070702	1846551.0
118.7286	101464.898438
118.992599	143021.203125
119.086304	54217488.0
119.445999	118050.898438
122.903	78347.757812
155.279999	109080.101562
201.071198	187848.40625
201.288193	383064.90625
202.874207	335110.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126585
PEPMASS=163.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ET5957500 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(c1ccccc1)C(=O)O
INCHI=InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
INCHIAUX=OFJWFSNDPCAWDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126585
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126585
SCANS=6974
104.696701	74715.0625
117.070702	1512406.0
119.086304	52059420.0
201.071503	181619.0
201.2901	176174.59375
202.872192	163298.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126586
PEPMASS=163.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=ET5957500 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCC(c1ccccc1)C(=O)O
INCHI=InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
INCHIAUX=OFJWFSNDPCAWDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126586
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126586
SCANS=6975
60.494999	83176.171875
117.070702	1230371.0
118.9925	144347.40625
119.086304	40598940.0
172.458694	92531.382812
201.070908	167871.40625
201.288895	345688.09375
202.872803	365327.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126587
PEPMASS=237.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Tyr - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126587
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126587
SCANS=6976
56.001598	7875.759766
59.013699	211596.796875
60.016998	16096.860352
61.9883	110744.203125
71.024902	20389.080078
72.009003	98921.859375
73.040604	6283265.0
73.854103	7881.609863
74.024696	101330.5
74.037804	10893.30957
74.0438	18966.210938
74.653801	9212.910156
83.025002	20093.220703
85.040497	26233.380859
87.056198	77281.90625
89.978203	9318.209961
93.034401	106289.898438
106.042503	43013.21875
107.050301	230347.296875
113.0354	19133.130859
114.604599	8062.129883
116.928398	30239.259766
119.050201	1990783.0
120.053398	15520.259766
120.517799	9106.969727
121.487801	7445.220215
130.039093	8900.330078
131.046204	294371.3125
133.053497	11930.25
134.060394	13979.019531
136.076797	43554.199219
163.040207	612507.3125
170.613602	10253.669922
173.483093	13688.290039
177.954605	9164.419922
180.066498	1615934.0
193.098206	625347.875
193.127594	10818.330078
201.071594	9754.820312
201.289398	8908.580078
202.873596	13300.269531
237.087799	2848146.0
238.091797	33874.941406
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126588
PEPMASS=237.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Tyr - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126588
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126588
SCANS=6977
59.013599	252084.296875
61.988098	134358.296875
61.9944	27694.390625
72.009003	93068.453125
73.040497	8148091.0
73.047897	216754.90625
74.024597	96658.210938
76.927803	24249.880859
85.040901	45040.699219
87.056099	100880.296875
93.034401	150594.0
106.042503	38197.628906
107.050102	261132.5
119.050102	2602431.0
122.855003	25650.070312
131.046097	386835.8125
136.076904	45643.339844
163.025696	44050.390625
163.040207	765834.6875
173.483795	48297.019531
180.066498	2093280.0
193.079605	51499.078125
193.098297	843525.625
193.118607	39752.011719
201.288605	82959.609375
202.873093	81524.992188
237.087997	3952210.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126589
PEPMASS=237.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Tyr - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126589
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126589
SCANS=6978
59.013699	266805.3125
61.9883	178129.296875
70.262703	32431.710938
72.009102	108053.296875
73.040604	6327696.0
74.024803	94684.617188
87.056099	95123.328125
93.0345	113115.601562
106.042603	58896.78125
107.050301	217537.59375
116.928497	52637.21875
119.050201	2019159.0
131.046204	268955.3125
149.998596	36029.628906
151.9655	29428.369141
163.0401	617557.875
180.066498	1570450.0
182.187302	40188.921875
193.098206	592024.3125
201.070297	61371.929688
201.289398	85802.546875
202.873703	66499.820312
209.077896	34837.519531
237.087799	2976227.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126590
PEPMASS=237.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Tyr - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126590
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126590
SCANS=6979
59.013699	285476.3125
61.988201	246739.703125
69.054497	26577.849609
72.008904	74444.921875
73.040604	4423685.0
74.024902	62845.480469
87.056099	80255.773438
93.034302	110959.398438
106.042603	25272.869141
107.050201	109601.796875
116.928398	74132.101562
119.050102	1353690.0
120.053703	24490.939453
131.046204	213563.59375
163.040207	391896.0
180.066498	1130839.0
193.098099	392916.3125
201.070694	53725.320312
201.289902	74926.96875
202.872299	83572.382812
237.087799	1962673.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126591
PEPMASS=237.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Tyr - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126591
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126591
SCANS=6980
58.029598	10280.030273
59.013599	273422.09375
60.016899	22258.169922
60.732399	8071.720215
61.988098	301993.8125
72.009003	42754.210938
73.040497	3001388.0
73.108299	7551.799805
74.024498	41785.019531
75.905899	8780.160156
82.500397	8519.580078
83.024902	14240.769531
85.040497	12963.330078
87.056099	42489.941406
89.978104	12968.799805
93.034401	46636.070312
106.042198	20104.900391
107.050102	92403.367188
116.928299	74141.171875
119.050102	918355.3125
131.046204	149946.5
133.968201	11284.120117
136.076508	15411.69043
145.155106	7750.709961
163.0401	255734.59375
173.503098	15249.639648
180.066498	771638.5
192.982697	10168.780273
193.098206	287618.8125
201.071594	15833.870117
201.292297	23855.960938
202.869904	23597.679688
227.939499	9003.480469
237.087997	1380826.0
238.090195	28630.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126592
PEPMASS=237.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Tyr - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126592
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126592
SCANS=6981
60.4202	7685.759766
64.720398	7922.470215
73.040604	1261789.0
73.444298	7929.689941
74.024597	152781.796875
85.040604	15620.030273
87.056297	186171.59375
93.034401	22528.320312
99.056297	9569.410156
107.050201	50200.898438
111.2006	8609.509766
113.035698	23899.449219
116.928497	22443.820312
119.050201	1970486.0
131.046295	1524449.0
163.040207	1761609.0
176.072205	12686.30957
176.950104	20272.380859
177.957901	9212.089844
180.066498	7927203.0
192.982498	51587.769531
193.098206	3035122.0
201.071106	14006.94043
219.077393	32886.128906
237.087997	323223.09375
237.950195	23571.759766
237.974503	33576.789062
238.091095	376435.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126593
PEPMASS=237.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Tyr - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126593
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126593
SCANS=6982
60.986698	24541.609375
63.149899	20935.759766
70.431198	21780.449219
73.040604	1028974.0
74.024597	118327.601562
85.040703	28937.740234
87.056198	137957.0
90.119904	28994.279297
99.389603	28852.169922
107.049896	35010.171875
116.928101	23195.550781
119.050201	1639417.0
120.054901	33622.691406
131.046295	1269197.0
163.040207	1597314.0
163.349304	25151.660156
180.066498	6709586.0
181.070297	69547.3125
192.982697	94738.546875
193.098206	2514904.0
201.072098	53168.089844
201.288696	172689.0
202.873398	161179.09375
237.087402	40246.800781
240.918594	24863.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126594
PEPMASS=237.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Tyr - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126594
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126594
SCANS=6983
67.139999	21550.210938
73.040497	530635.8125
74.024498	70388.84375
75.314499	24317.779297
78.155098	21176.179688
79.486099	23473.140625
82.444603	20051.339844
87.056198	84129.0625
107.050003	25993.689453
116.928497	65290.269531
119.050102	907629.125
119.060204	42171.871094
126.747101	22120.759766
131.046204	788694.8125
163.0401	761541.875
180.066498	3383914.0
181.070099	36812.390625
192.982193	97273.367188
193.098206	1266116.0
201.070404	47148.78125
201.290497	81077.382812
202.871796	78492.28125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126595
PEPMASS=237.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Tyr - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126595
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126595
SCANS=6984
73.040604	334175.0
74.024597	35933.808594
85.040199	9145.530273
87.056297	51410.460938
88.064003	8469.320312
93.591797	7801.810059
116.928497	55504.128906
119.050102	527488.3125
127.447197	9799.429688
131.046204	390977.3125
163.0401	447312.90625
176.949402	15019.549805
177.957001	10998.299805
180.066498	2130747.0
181.069702	23308.140625
192.982101	103118.703125
193.098206	758954.3125
201.071701	12493.969727
201.289093	44242.589844
202.873596	48363.75
219.078201	7926.060059
237.087296	15445.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126596
PEPMASS=237.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Gly-Tyr - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ccc1C[C@@H](C(=O)O)NC(=O)CN)O
INCHI=InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
INCHIAUX=XBGGUPMXALFZOT-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126596
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126596
SCANS=6985
73.040604	213721.40625
74.024597	25579.859375
74.225197	7815.25
87.056297	30017.679688
87.453796	8054.129883
97.707802	7873.310059
107.050102	13357.639648
116.928497	92175.09375
117.928596	10299.950195
119.050201	343788.3125
131.046295	266391.90625
163.040207	309405.3125
176.9496	20747.390625
177.958298	14689.660156
180.066498	1364471.0
181.070999	8751.459961
192.982697	90793.242188
193.098297	489302.90625
201.071503	18634.810547
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126597
PEPMASS=280.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-O-Me-Ado - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126597
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126597
SCANS=6986
59.013802	143920.90625
61.988499	10771.089844
65.014503	33573.460938
66.002998	7509.709961
80.025299	22333.259766
89.0243	9504.120117
90.009697	15951.339844
92.025299	537347.375
98.717598	9652.450195
106.028603	34179.839844
107.0364	1220087.0
117.020699	40359.480469
119.036102	24290.779297
120.044502	10414.860352
132.031601	77058.109375
133.039505	438626.90625
133.050903	14705.160156
133.621201	19733.800781
134.047195	12127380.0
134.475006	21756.900391
135.050507	117675.296875
146.047195	184256.5
147.054596	23424.349609
158.047394	8833.379883
160.062195	8143.560059
172.062393	15040.120117
173.487396	13959.370117
175.049896	214584.5
185.046799	31524.220703
190.073303	217870.0
200.058197	57150.929688
201.290894	18182.269531
202.871902	16727.589844
218.068604	16707.109375
230.067505	21748.429688
248.079407	33411.820312
262.096008	14213.700195
278.088013	10998.230469
280.105194	4114412.0
281.108185	110224.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126598
PEPMASS=280.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-O-Me-Ado - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126598
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126598
SCANS=6987
57.996799	9554.299805
58.042999	7338.029785
59.0107	10968.30957
59.013802	150173.59375
65.014397	38845.160156
67.103897	7999.77002
71.013802	20520.650391
80.025299	18654.929688
89.0242	12462.719727
90.009697	15577.240234
92.025299	548044.3125
93.028297	8666.570312
106.028801	27378.019531
106.6987	8721.5
107.036301	1185751.0
108.039597	13373.030273
117.020699	43167.109375
119.036201	18844.220703
127.587997	7125.370117
132.031601	86619.976562
133.039597	493462.40625
133.618805	26066.320312
134.047195	12879470.0
134.477493	29149.509766
135.041397	8264.299805
135.0504	129497.398438
144.031403	12349.900391
146.047104	204214.09375
147.054596	33640.71875
160.063004	24241.210938
172.0625	17081.220703
175.049896	235108.59375
185.046494	36916.609375
190.073303	219694.203125
200.058105	63628.949219
201.286194	26533.759766
202.875198	26350.310547
218.068695	11110.889648
230.067703	33875.488281
248.078598	23384.240234
262.094513	25605.0
280.105194	4029115.0
281.10791	139480.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126599
PEPMASS=280.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-O-Me-Ado - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126599
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126599
SCANS=6988
56.1703	7563.060059
59.013802	135966.703125
61.988499	8107.850098
64.278999	8353.929688
65.014503	39635.128906
68.025597	9103.070312
71.013802	18607.25
75.046303	8163.22998
80.025398	23603.949219
90.009598	19993.009766
92.025299	575717.3125
106.028801	17132.189453
107.0364	1200984.0
117.020599	50908.410156
119.036301	19126.189453
132.031494	79887.453125
133.039597	456051.8125
133.619507	28867.689453
134.047195	11966380.0
134.477005	31035.039062
135.050507	128510.703125
145.051895	12425.509766
146.047104	186815.296875
147.054596	19555.490234
157.0392	11313.339844
160.062897	16708.189453
172.061295	18146.380859
174.042801	12324.530273
175.049896	215383.40625
185.047104	35396.050781
190.073303	201967.0
200.057907	58529.558594
201.072403	12566.080078
201.287506	25516.080078
202.874893	30860.990234
230.067795	37683.019531
248.079498	13457.230469
262.093994	13168.730469
278.087402	17159.619141
280.105103	3886444.0
281.107391	128501.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126600
PEPMASS=280.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-O-Me-Ado - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126600
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126600
SCANS=6989
59.013802	132559.0
61.5144	7843.359863
65.014503	34195.351562
65.1297	8190.02002
71.013901	19124.650391
80.025299	22867.519531
90.009598	22992.390625
92.025299	552142.125
99.898804	9354.570312
106.028603	30032.759766
107.0364	1194937.0
117.0205	36490.761719
119.036102	29828.529297
132.031799	82549.09375
133.039597	417118.5
133.620697	12501.080078
134.047195	11830170.0
134.475403	14924.639648
135.050507	122979.5
145.051895	16724.630859
146.047104	186939.40625
147.054993	28634.0
148.062607	9457.219727
172.062698	16751.990234
175.049896	197171.0
185.046997	28323.640625
190.073395	202998.0
200.057602	48435.089844
201.291397	16362.589844
230.067993	24385.019531
248.078598	34780.910156
262.095215	13523.700195
271.410309	9526.669922
280.105103	4050250.0
281.108002	117862.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126601
PEPMASS=280.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-O-Me-Ado - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126601
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126601
SCANS=6990
53.931801	9321.730469
58.7099	9149.790039
59.013802	127799.101562
65.014503	32282.890625
71.013901	16828.509766
80.025299	16284.740234
81.102097	9085.209961
84.873596	8981.860352
90.009499	18219.820312
92.025398	403003.59375
106.028702	20362.070312
107.0364	914526.5
117.020599	32433.810547
117.627197	9070.730469
119.035698	20878.740234
132.031601	79057.679688
133.039505	374974.5
133.051102	14110.549805
133.618195	8474.879883
134.047302	10289350.0
134.211105	9379.839844
134.477402	9726.629883
135.0504	106799.296875
146.047195	136166.203125
147.054596	24790.539062
160.063293	14779.099609
172.061996	12638.910156
174.042801	10863.660156
175.049805	191259.5
185.046707	43469.539062
190.073303	168898.296875
200.057907	61153.25
201.071198	12320.05957
201.286102	9327.679688
202.875198	10840.05957
230.068405	33503.96875
248.078293	11941.730469
256.934601	8578.320312
262.09549	20667.560547
280.105103	3593893.0
281.107788	100737.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126602
PEPMASS=280.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-O-Me-Ado - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126602
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126602
SCANS=6991
92.025299	23489.660156
107.036102	101183.703125
133.039398	18709.630859
133.620499	35260.078125
134.046997	14110890.0
134.475494	33429.589844
135.050293	87249.773438
175.050095	33627.109375
190.073395	228047.59375
192.089401	12811.089844
200.057999	22283.710938
201.071396	22974.269531
201.289703	49841.429688
202.872894	53608.089844
218.068497	51840.191406
230.068497	9361.129883
248.079193	72634.226562
262.095001	58748.328125
281.108887	114718.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126603
PEPMASS=280.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-O-Me-Ado - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126603
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126603
SCANS=6992
74.904198	8031.910156
92.025398	21225.060547
103.950104	10247.919922
107.036102	109222.0
133.039703	16858.910156
133.621094	27048.300781
134.046997	14501310.0
134.475098	31173.560547
135.050293	93684.3125
136.062195	10531.799805
175.049698	39490.921875
190.073395	236100.5
192.089294	10773.290039
200.058105	18229.470703
201.071198	23465.230469
201.270798	8622.75
201.290604	43318.339844
202.871506	41027.230469
218.068298	43310.21875
230.067993	14379.620117
232.084793	11431.730469
248.0793	88885.65625
262.094788	58469.480469
281.108704	154798.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126604
PEPMASS=280.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-O-Me-Ado - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126604
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126604
SCANS=6993
92.025597	21109.730469
107.036102	102723.601562
133.0392	15295.429688
134.046997	13406340.0
135.050293	88584.15625
175.050003	32344.589844
190.073303	226868.0
192.089203	13281.910156
200.058395	33883.109375
201.071304	16080.580078
218.0681	37434.019531
232.084793	13725.389648
248.079193	87349.320312
250.094696	10398.30957
262.094696	50584.578125
281.108612	121540.601562
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126605
PEPMASS=280.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2'-O-Me-Ado - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O
INCHI=InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=FPUGCISOLXNPPC-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126605
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126605
SCANS=6994
84.588898	7315.810059
92.0252	15680.719727
99.919098	9161.69043
107.036201	83269.0625
133.621307	10493.299805
134.046997	10160930.0
135.050201	88381.539062
136.062607	11894.669922
175.050903	24435.5
190.073395	174047.703125
200.058594	15501.030273
201.071594	13538.950195
201.292297	17971.720703
202.870804	18140.470703
218.068298	29090.080078
248.0793	50121.011719
262.095215	40963.839844
281.109802	10013.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126606
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(+)-.gamma.-Amino-.beta.-hydroxybutyric acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](CN)O)C(=O)O
INCHI=InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=YQGDEPYYFWUPGO-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126606
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126606
SCANS=6995
52.0191	64717.03125
52.032001	10600.530273
54.034801	18804.630859
56.0504	81755.851562
58.889	25163.359375
59.013699	10521900.0
59.138901	22737.609375
60.993099	27493.099609
65.984001	10938.509766
72.045403	47899.058594
100.925797	159595.203125
117.928596	108035.0
118.050797	1680365.0
201.071198	14120.679688
201.289505	39050.160156
202.873398	41706.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126607
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(+)-.gamma.-Amino-.beta.-hydroxybutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](CN)O)C(=O)O
INCHI=InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=YQGDEPYYFWUPGO-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126607
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126607
SCANS=6996
58.029499	6444.819824
58.889198	5201.549805
59.0135	5187947.0
59.018799	129016.601562
67.972702	4737.649902
72.045097	36814.238281
86.700203	5184.200195
133.2966	6150.439941
148.517395	5745.189941
201.070297	7749.149902
201.291901	13143.139648
202.871201	12013.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126608
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(+)-.gamma.-Amino-.beta.-hydroxybutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](CN)O)C(=O)O
INCHI=InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=YQGDEPYYFWUPGO-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126608
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126608
SCANS=6997
56.896	18128.550781
58.888802	20205.439453
59.0135	7840868.0
59.0172	245812.90625
65.576103	17363.429688
69.699203	16938.720703
72.045097	46204.308594
96.750999	16016.719727
158.479095	18051.830078
180.833206	17997.599609
197.806305	19018.429688
201.071594	23018.359375
201.289795	78990.71875
202.871902	72735.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126609
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(+)-.gamma.-Amino-.beta.-hydroxybutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](CN)O)C(=O)O
INCHI=InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=YQGDEPYYFWUPGO-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126609
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126609
SCANS=6998
55.716202	14908.990234
57.842899	16438.880859
58.984699	15162.070312
59.0135	3806323.0
59.018799	108653.5
63.747799	16663.300781
71.596397	16161.730469
72.045197	40993.648438
79.367599	17261.919922
82.006302	15140.94043
83.789497	16331.19043
103.518898	19433.599609
108.522301	12649.709961
116.585503	15038.240234
134.622299	15723.339844
144.949707	15977.019531
153.470398	16753.720703
201.071594	29428.900391
201.288406	54271.640625
202.872894	57395.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126610
PEPMASS=118.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(+)-.gamma.-Amino-.beta.-hydroxybutyric acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](CN)O)C(=O)O
INCHI=InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
INCHIAUX=YQGDEPYYFWUPGO-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126610
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126610
SCANS=6999
59.0135	2115616.0
59.018902	58846.109375
59.138699	7091.52002
72.045601	17616.929688
106.791901	7488.439941
201.288895	23973.599609
202.873703	26623.460938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126611
PEPMASS=162.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Bicine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126611
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126611
SCANS=7000
52.384399	3836.080078
56.050499	64982.828125
61.9883	62196.648438
66.035599	3298.919922
70.0298	7083.490234
71.088799	3264.199951
83.037598	34429.601562
86.061096	4976.990234
88.076797	4806.709961
98.061096	172828.90625
100.076698	267511.6875
114.056198	53257.160156
115.920502	5480.709961
116.072098	6970.640137
118.051102	23381.320312
118.087303	19420.169922
144.066605	60059.710938
160.061401	8583.30957
162.077393	522368.1875
188.617599	4284.799805
201.071701	3879.439941
201.287903	15044.549805
202.874298	13753.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126612
PEPMASS=162.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Bicine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126612
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126612
SCANS=7001
52.190701	3405.719971
56.050499	79535.210938
61.9883	27642.789062
63.992699	3298.540039
70.029602	4085.800049
83.037598	37963.96875
86.061401	4675.029785
88.076897	6005.52002
90.095299	3528.5
98.060997	202542.203125
100.076698	293437.8125
104.055702	3583.699951
104.335701	3942.209961
114.056	68820.078125
115.9216	3802.280029
116.071899	12873.169922
118.050903	25009.970703
118.087097	21210.449219
126.055801	3855.72998
144.066605	63724.398438
147.869095	3379.939941
160.062302	5112.109863
162.077301	589555.875
162.893204	4410.75
201.071106	7668.810059
201.287994	9573.839844
202.872696	8387.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126613
PEPMASS=162.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Bicine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126613
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126613
SCANS=7002
55.903599	3594.800049
56.0504	67425.1875
61.988098	61285.851562
70.029602	5954.390137
77.606499	3643.780029
83.037399	35037.851562
86.060898	5406.77002
88.076599	5844.540039
98.060799	187168.203125
99.925499	13710.410156
100.0765	282310.6875
101.946404	3909.389893
114.055901	57073.019531
115.920502	62306.769531
116.071503	11774.679688
116.920799	6006.430176
118.050903	25790.660156
118.087097	22031.980469
144.066498	61720.898438
160.062302	5234.049805
161.914505	4989.040039
162.077194	564747.125
180.297302	3854.050049
201.070694	5177.100098
201.284607	4981.25
202.873993	4581.060059
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126614
PEPMASS=162.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Bicine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126614
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126614
SCANS=7003
50.596199	3208.149902
56.050301	66483.609375
57.239799	3229.409912
57.5923	3390.159912
61.988098	57448.769531
65.674103	3830.73999
83.037399	29993.589844
86.061203	5941.169922
88.076897	6801.189941
98.060799	185483.203125
99.308502	3753.679932
99.925499	17847.140625
100.0765	280652.3125
114.055901	54701.101562
115.920601	73200.046875
116.071404	9711.25
118.050697	23001.0
118.087402	18553.560547
144.066498	55200.828125
160.060898	5029.77002
161.914398	6014.930176
162.077194	537512.8125
191.803497	3902.060059
201.070404	5055.27002
201.288696	12165.179688
202.873795	11652.049805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126615
PEPMASS=162.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Bicine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126615
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126615
SCANS=7004
56.050499	69784.578125
60.8423	3944.199951
61.9883	56161.851562
64.779099	3081.429932
70.029701	4827.27002
78.4888	3322.570068
81.448502	3907.669922
83.037598	39378.820312
86.061302	5496.970215
98.060997	168660.203125
99.925797	14143.200195
100.076698	234293.59375
101.622803	3477.97998
114.056099	52535.628906
114.0811	3789.090088
115.9207	59857.199219
116.0718	12052.860352
116.921097	4004.090088
118.051102	22678.509766
118.087097	17161.339844
144.066498	57425.511719
160.061096	6459.790039
162.077301	498387.90625
173.609497	3504.399902
201.070404	8128.680176
201.289001	17782.150391
202.873596	21965.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126616
PEPMASS=162.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Bicine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126616
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126616
SCANS=7005
52.216499	3911.040039
56.050201	28082.330078
61.987999	4220.509766
98.0606	142606.40625
98.424896	4239.120117
100.076401	937426.625
114.055702	515019.8125
115.920502	11189.150391
116.071503	10838.320312
118.050499	24211.480469
118.078598	7056.509766
118.086998	98426.828125
126.055801	13277.860352
144.066406	814102.1875
161.961594	4345.220215
173.486206	6902.549805
201.070496	6881.359863
202.875198	5926.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126617
PEPMASS=162.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Bicine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(CO)N(CCO)CC(=O)O
INCHI=InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
INCHIAUX=FSVCELGFZIQNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126617
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126617
SCANS=7006
56.050201	26399.089844
56.944302	3370.800049
57.604599	3366.060059
61.988098	8256.879883
98.060699	116391.601562
100.076401	755594.3125
114.055801	420948.6875
116.071701	13310.349609
118.050697	27843.630859
118.078499	4994.740234
118.086998	87194.546875
118.993401	4342.540039
126.056198	12570.94043
144.066299	691839.3125
165.008896	3349.590088
173.485001	5829.540039
201.070404	7477.600098
201.284805	5620.100098
202.876907	3722.969971
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126618
PEPMASS=124.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00067412 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOS(=O)(=O)[O-].[Na+]
INCHI=InChI=1S/C2H6O4S.Na/c1-2-6-7(3,4)5;/h2H2,1H3,(H,3,4,5);/q;+1/p-1
INCHIAUX=RRLOOYQHUHGIRJ-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126618
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126618
SCANS=7007
79.957001	531781696.0
88.4879	896802.0
95.951897	33644320.0
96.695503	2601492.0
96.702103	1390709.0
96.959602	1807372032.0
97.224403	2028680.0
124.991203	452421184.0
133.589005	1012639.0
202.878204	962289.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126619
PEPMASS=124.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00067412 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOS(=O)(=O)[O-].[Na+]
INCHI=InChI=1S/C2H6O4S.Na/c1-2-6-7(3,4)5;/h2H2,1H3,(H,3,4,5);/q;+1/p-1
INCHIAUX=RRLOOYQHUHGIRJ-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126619
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126619
SCANS=7008
55.774601	764549.8125
60.3461	968478.375
79.957199	527903296.0
95.952103	33523550.0
96.697601	1453881.0
96.959801	1823406976.0
97.222603	1098652.0
124.991302	427115104.0
176.347	973298.6875
201.071198	1125305.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126620
PEPMASS=124.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00067412 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOS(=O)(=O)[O-].[Na+]
INCHI=InChI=1S/C2H6O4S.Na/c1-2-6-7(3,4)5;/h2H2,1H3,(H,3,4,5);/q;+1/p-1
INCHIAUX=RRLOOYQHUHGIRJ-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126620
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126620
SCANS=7009
52.0555	1310061.0
54.110401	1241153.0
79.957001	547697280.0
80.964996	1515921.0
95.951897	36336968.0
96.697197	2185316.0
96.959602	1856904960.0
97.223297	2092796.0
124.991203	448131296.0
130.289001	1014262.0
139.149704	1018850.0
148.488297	1057046.0
201.289703	1322856.0
202.871902	1559253.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126621
PEPMASS=124.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00067412 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOS(=O)(=O)[O-].[Na+]
INCHI=InChI=1S/C2H6O4S.Na/c1-2-6-7(3,4)5;/h2H2,1H3,(H,3,4,5);/q;+1/p-1
INCHIAUX=RRLOOYQHUHGIRJ-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126621
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126621
SCANS=7010
79.957001	569117568.0
80.965103	1310110.0
90.023903	1138215.0
95.951897	36677320.0
95.959297	2361434.0
96.6968	2518798.0
96.959602	1881456000.0
97.223503	2752470.0
102.2201	1082050.0
112.488503	948608.625
123.044899	1053598.0
124.991203	432397888.0
134.011993	951900.375
164.1763	956074.875
176.304199	984014.875
194.737793	1140631.0
196.059799	1025539.0
201.072098	1180740.0
201.289902	1561348.0
202.874405	1525702.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126622
PEPMASS=124.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00067412 - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOS(=O)(=O)[O-].[Na+]
INCHI=InChI=1S/C2H6O4S.Na/c1-2-6-7(3,4)5;/h2H2,1H3,(H,3,4,5);/q;+1/p-1
INCHIAUX=RRLOOYQHUHGIRJ-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126622
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126622
SCANS=7011
79.957001	558561984.0
95.951897	36825920.0
96.696404	1553663.0
96.959702	1894141056.0
97.224197	1335948.0
120.074203	1037883.0
124.991203	450622784.0
144.636902	985925.5
162.162292	963655.3125
201.071594	1446531.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126623
PEPMASS=124.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00067412 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOS(=O)(=O)[O-].[Na+]
INCHI=InChI=1S/C2H6O4S.Na/c1-2-6-7(3,4)5;/h2H2,1H3,(H,3,4,5);/q;+1/p-1
INCHIAUX=RRLOOYQHUHGIRJ-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126623
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126623
SCANS=7012
60.971699	719923.0
64.446297	530958.3125
94.558197	733055.625
96.697304	696417.6875
96.959602	363059200.0
201.071899	1119684.0
201.287994	1935005.0
202.873993	2093009.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126624
PEPMASS=124.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=MFCD00067412 - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOS(=O)(=O)[O-].[Na+]
INCHI=InChI=1S/C2H6O4S.Na/c1-2-6-7(3,4)5;/h2H2,1H3,(H,3,4,5);/q;+1/p-1
INCHIAUX=RRLOOYQHUHGIRJ-UHFFFAOYSA-M
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126624
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126624
SCANS=7013
81.300301	867340.125
96.697304	954724.8125
96.959702	402898816.0
115.944702	741244.875
120.037697	749914.125
134.460907	795358.375
201.289597	3201383.0
202.871796	3527774.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126625
PEPMASS=127.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pantolactone - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(COC(=O)[C@@H]1O)C
INCHI=InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1
INCHIAUX=SERHXTVXHNVDKA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126625
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126625
SCANS=7014
59.013599	6469.839844
60.054798	3528.129883
65.003098	6924.009766
66.0112	5091.240234
81.034203	1052906.0
81.0429	29134.470703
81.952599	3638.209961
95.382004	3577.629883
98.955399	18094.419922
126.9049	146469.5
127.000801	10438.980469
201.071106	6737.549805
201.287903	16226.740234
202.874496	15548.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126626
PEPMASS=127.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pantolactone - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(COC(=O)[C@@H]1O)C
INCHI=InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1
INCHIAUX=SERHXTVXHNVDKA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126626
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126626
SCANS=7015
58.162701	3829.659912
59.013599	9095.530273
65.003098	4887.100098
66.011101	8757.070312
67.226501	4175.879883
80.490898	4762.990234
81.034203	1011351.0
81.952904	4928.720215
98.955498	15788.700195
98.963097	5391.27002
118.284798	4752.879883
126.9049	147285.40625
127.001999	8769.349609
132.768494	3841.370117
147.176697	3984.800049
196.5784	4570.02002
201.288498	18303.550781
202.873795	19100.279297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126627
PEPMASS=127.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pantolactone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(COC(=O)[C@@H]1O)C
INCHI=InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1
INCHIAUX=SERHXTVXHNVDKA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126627
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126627
SCANS=7016
62.988602	6400.149902
64.413902	3524.100098
70.738899	3696.159912
72.284897	4290.580078
81.034203	762638.5
85.052399	3513.810059
150.607407	3965.790039
201.288498	6728.930176
202.873093	7467.649902
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126628
PEPMASS=127.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Pantolactone - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1(COC(=O)[C@@H]1O)C
INCHI=InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1
INCHIAUX=SERHXTVXHNVDKA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126628
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126628
SCANS=7017
62.9884	12635.889648
70.4562	3704.320068
81.034203	883410.5
85.975197	3149.090088
93.193298	3621.830078
118.950699	3483.830078
173.500504	5716.830078
201.069595	5611.290039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126629
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ac-Ala-OH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126629
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126629
SCANS=7018
54.341499	84979.429688
58.029499	841120.6875
71.013298	114622.0
86.060898	455281.40625
87.812798	303415.59375
88.040001	134806800.0
88.268204	328391.90625
99.608704	89239.851562
130.050797	9690005.0
201.070801	135919.203125
201.289307	357924.40625
202.872894	320094.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126630
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ac-Ala-OH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126630
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126630
SCANS=7019
55.9044	149186.0
58.029499	782097.1875
71.013397	189060.796875
84.379501	146635.5
86.060799	555981.0
87.813301	250815.296875
88.040001	154963200.0
88.267799	196729.59375
104.460701	163102.59375
122.319504	145804.296875
130.050797	11445200.0
201.071899	225729.59375
201.291306	309550.5
202.872299	246337.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126631
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ac-Ala-OH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126631
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126631
SCANS=7020
58.029598	763455.125
59.529701	150346.09375
64.630997	147564.296875
70.385399	154950.5
82.591904	145820.0
86.060997	472589.40625
88.0401	156157296.0
121.589996	174713.90625
130.050797	11870060.0
185.564896	184414.59375
201.071503	252696.0
201.291595	182816.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126632
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ac-Ala-OH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126632
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126632
SCANS=7021
58.029499	550664.125
74.960701	222788.296875
75.536697	176196.703125
84.129997	227934.0
85.207603	187579.5
86.060898	378503.09375
87.812698	227380.703125
88.040001	126318304.0
88.2686	312140.90625
130.050903	8705215.0
145.186005	196315.796875
201.070404	305704.5
201.287399	846753.6875
202.875	871118.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126633
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ac-Ala-OH - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126633
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126633
SCANS=7022
55.291302	178830.09375
58.029499	509074.6875
61.102501	140989.703125
71.013603	151874.5
86.061401	314926.3125
87.812599	189587.703125
88.040001	86794864.0
88.268097	180215.09375
95.6437	152541.0
118.497803	138584.296875
130.050797	6593167.0
151.010498	155277.296875
201.288605	718863.875
202.873596	775085.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126634
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ac-Ala-OH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126634
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126634
SCANS=7023
51.107101	24166.089844
61.658001	26699.429688
68.0914	22545.300781
73.558502	27147.949219
86.061203	48097.421875
87.813301	118903.898438
88.040001	65381360.0
88.2677	100690.0
201.070602	29776.439453
201.291595	82660.421875
202.871307	96716.453125
204.835907	26852.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126635
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ac-Ala-OH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126635
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126635
SCANS=7024
87.812599	238676.0
88.040001	172372496.0
88.268402	180806.296875
104.9505	100636.0
187.364899	88146.070312
201.289001	170513.296875
202.873505	153859.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126636
PEPMASS=130.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ac-Ala-OH - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@@H](C(=O)O)NC(=O)C
INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126636
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126636
SCANS=7025
73.092003	176397.59375
78.745003	184970.703125
78.977997	214277.0
87.8134	403694.0
88.040001	184959808.0
88.267899	379235.90625
100.355301	205860.203125
201.070801	319244.8125
201.290894	662877.125
202.870697	656028.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126637
PEPMASS=138.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-Hydroxyniacin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ncc1C(=O)O)O
INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126637
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126637
SCANS=7026
50.003399	16484.980469
51.023701	43446.890625
66.0345	43743.5
67.0186	28030.759766
74.9851	9560.889648
76.018898	24045.089844
85.284401	7789.029785
92.014	29272.630859
93.778801	22300.619141
94.029404	11224260.0
94.281097	26732.669922
94.797699	8885.230469
138.019501	634101.3125
201.289902	24837.300781
202.873505	23499.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126638
PEPMASS=138.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-Hydroxyniacin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ncc1C(=O)O)O
INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126638
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126638
SCANS=7027
50.003399	13257.0
50.027199	8076.890137
51.023701	44359.859375
63.042099	7622.72998
64.018898	12427.179688
66.034698	49513.589844
67.0187	29248.820312
69.083504	8446.780273
76.018799	15856.719727
92.013901	37492.019531
93.778	25129.580078
94.029503	11192730.0
94.282097	25481.890625
131.911896	10143.150391
138.019501	632426.3125
201.070007	11646.540039
201.286804	26882.939453
202.875397	28675.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126639
PEPMASS=138.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-Hydroxyniacin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ncc1C(=O)O)O
INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126639
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126639
SCANS=7028
50.0033	11870.009766
51.023701	34736.210938
66.034599	44437.128906
67.018501	23241.390625
68.013603	8754.480469
71.320702	9239.379883
76.018997	17740.140625
92.013901	42586.941406
94.029404	10824790.0
94.282501	8223.669922
122.842598	8726.709961
138.019501	602178.125
201.070496	10390.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126640
PEPMASS=138.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-Hydroxyniacin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ncc1C(=O)O)O
INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126640
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126640
SCANS=7029
50.003399	15954.980469
51.023602	26144.410156
56.408699	8150.75
62.8325	8099.049805
66.0345	50924.621094
67.0187	24910.039062
76.018898	16901.849609
92.014	22630.759766
93.779503	24534.349609
94.029404	9032664.0
94.280899	17648.939453
125.257896	10056.669922
138.019501	530027.375
201.071594	14847.759766
201.292206	31324.550781
202.8703	34011.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126641
PEPMASS=138.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-Hydroxyniacin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ncc1C(=O)O)O
INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126641
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126641
SCANS=7030
50.002998	11651.070312
51.023602	28883.269531
63.027	8327.889648
63.2314	7665.910156
66.034599	26972.800781
67.0186	27457.679688
68.395699	8248.860352
76.018799	20160.320312
90.056999	8206.370117
92.013802	23632.460938
94.029404	8110700.0
107.493698	8728.330078
138.019501	436728.90625
201.071198	12347.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126642
PEPMASS=138.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-Hydroxyniacin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ncc1C(=O)O)O
INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126642
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126642
SCANS=7031
50.003399	16484.980469
51.023701	43446.890625
66.0345	43743.5
67.0186	28030.759766
74.9851	9560.889648
76.018898	24045.089844
85.284401	7789.029785
92.014	29272.630859
93.778801	22300.619141
94.029404	11224260.0
94.281097	26732.669922
94.797699	8885.230469
138.019501	634101.3125
201.289902	24837.300781
202.873505	23499.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126643
PEPMASS=138.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-Hydroxyniacin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ncc1C(=O)O)O
INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126643
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126643
SCANS=7032
50.003399	13257.0
50.027199	8076.890137
51.023701	44359.859375
63.042099	7622.72998
64.018898	12427.179688
66.034698	49513.589844
67.0187	29248.820312
69.083504	8446.780273
76.018799	15856.719727
92.013901	37492.019531
93.778	25129.580078
94.029503	11192730.0
94.282097	25481.890625
131.911896	10143.150391
138.019501	632426.3125
201.070007	11646.540039
201.286804	26882.939453
202.875397	28675.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126644
PEPMASS=138.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-Hydroxyniacin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ncc1C(=O)O)O
INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126644
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126644
SCANS=7033
50.0033	11870.009766
51.023701	34736.210938
66.034599	44437.128906
67.018501	23241.390625
68.013603	8754.480469
71.320702	9239.379883
76.018997	17740.140625
92.013901	42586.941406
94.029404	10824790.0
94.282501	8223.669922
122.842598	8726.709961
138.019501	602178.125
201.070496	10390.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126645
PEPMASS=138.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-Hydroxyniacin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ncc1C(=O)O)O
INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126645
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126645
SCANS=7034
50.003399	15954.980469
51.023602	26144.410156
56.408699	8150.75
62.8325	8099.049805
66.0345	50924.621094
67.0187	24910.039062
76.018898	16901.849609
92.014	22630.759766
93.779503	24534.349609
94.029404	9032664.0
94.280899	17648.939453
125.257896	10056.669922
138.019501	530027.375
201.071594	14847.759766
201.292206	31324.550781
202.8703	34011.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126646
PEPMASS=138.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=6-Hydroxyniacin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc(ncc1C(=O)O)O
INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126646
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126646
SCANS=7035
50.002998	11651.070312
51.023602	28883.269531
63.027	8327.889648
63.2314	7665.910156
66.034599	26972.800781
67.0186	27457.679688
68.395699	8248.860352
76.018799	20160.320312
90.056999	8206.370117
92.013802	23632.460938
94.029404	8110700.0
107.493698	8728.330078
138.019501	436728.90625
201.071198	12347.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126647
PEPMASS=141.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cis,cis-muconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C\C(=O)O)\C=C/C(=O)O
INCHI=InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-
INCHIAUX=TXXHDPDFNKHHGW-CCAGOZQPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126647
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126647
SCANS=7036
51.023701	15332.639648
55.018501	23309.939453
59.0135	1673347.0
59.018799	63782.261719
67.0187	14814.849609
69.034302	390187.8125
85.028999	10790.30957
91.623703	7299.040039
97.029099	1987319.0
137.962296	8637.280273
141.019104	59898.539062
201.288193	35488.230469
202.873795	37530.808594
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126648
PEPMASS=141.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cis,cis-muconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C\C(=O)O)\C=C/C(=O)O
INCHI=InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-
INCHIAUX=TXXHDPDFNKHHGW-CCAGOZQPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126648
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126648
SCANS=7037
51.0238	27862.210938
52.4604	11822.959961
53.741299	15156.259766
55.018799	32760.900391
59.0135	1559233.0
62.483101	15916.790039
63.492001	16171.049805
63.9678	13822.660156
66.893402	15534.44043
67.018799	15207.969727
68.995598	17280.419922
69.034302	454818.59375
85.028603	18201.169922
97.029099	2266172.0
141.018906	72677.59375
141.029907	13712.849609
201.071304	30113.419922
201.290695	29742.599609
202.871399	32961.019531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126649
PEPMASS=141.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=cis,cis-muconic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(=C\C(=O)O)\C=C/C(=O)O
INCHI=InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-
INCHIAUX=TXXHDPDFNKHHGW-CCAGOZQPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126649
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126649
SCANS=7038
58.547501	16332.030273
59.0135	1839375.0
62.8064	19612.070312
67.0186	22436.619141
69.034203	294082.3125
88.089897	19649.449219
97.028999	1824266.0
105.892601	20580.25
111.263603	18705.580078
141.019302	48264.0
201.070602	36520.910156
201.289505	41214.691406
202.873306	31820.779297
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126650
PEPMASS=157.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dihydroorotate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](NC(=O)NC1=O)C(=O)O
INCHI=InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
INCHIAUX=UFIVEPVSAGBUSI-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126650
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126650
SCANS=7039
58.029701	28162.710938
58.493401	9689.299805
59.013802	536050.625
60.008999	62874.371094
70.0298	3448762.0
71.013802	239587.09375
71.025002	409864.90625
72.009102	88249.320312
76.969902	26887.910156
78.965599	27836.859375
79.5924	9236.570312
82.944099	15952.160156
86.024696	39992.289062
96.008904	195945.09375
96.975998	56299.269531
97.931099	78314.671875
112.955002	30948.589844
113.035698	5780040.0
114.0196	1038729.0
114.027702	21052.550781
114.933998	134366.40625
139.407501	8823.830078
156.945694	12882.299805
157.025696	467344.09375
201.072296	9460.719727
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126651
PEPMASS=157.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dihydroorotate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](NC(=O)NC1=O)C(=O)O
INCHI=InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
INCHIAUX=UFIVEPVSAGBUSI-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126651
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126651
SCANS=7040
58.029598	24427.029297
58.473999	10054.509766
59.013599	460111.0
60.0089	59852.46875
61.018002	12976.070312
70.029602	3514067.0
71.013603	225490.0
71.024902	376524.8125
72.008904	71857.039062
76.969803	26154.359375
78.965797	23173.369141
86.024597	37212.578125
96.008797	184465.5
96.975998	61250.480469
97.931	48887.039062
112.955002	17170.890625
113.0355	5912757.0
114.019402	1002608.0
114.028	18836.189453
114.933899	107775.796875
126.013298	7874.600098
139.014206	11142.820312
143.667404	8950.549805
156.945404	10552.889648
157.025406	446890.40625
162.353897	9401.919922
167.675598	8583.009766
201.071106	11750.269531
201.292404	15448.540039
202.870499	10829.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126652
PEPMASS=157.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dihydroorotate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](NC(=O)NC1=O)C(=O)O
INCHI=InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
INCHIAUX=UFIVEPVSAGBUSI-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126652
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126652
SCANS=7041
58.029701	19579.509766
59.013699	485330.0
60.008999	50399.628906
61.018002	11956.80957
70.029701	3284575.0
71.013702	227195.796875
71.025002	382434.8125
72.009003	71935.421875
75.008797	9604.580078
76.970001	24801.390625
78.965698	25953.480469
80.967499	8898.120117
82.944397	11296.660156
86.024597	37420.421875
96.008904	184988.5
96.975998	54449.609375
97.931099	50751.378906
112.7052	14054.980469
112.955101	28805.130859
113.035599	5289289.0
113.366898	13923.900391
114.0196	941999.5
114.933998	106573.5
144.713806	8427.540039
156.945801	13217.509766
157.025604	401759.5
201.072006	10814.849609
201.2892	19614.300781
202.872192	25750.580078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126653
PEPMASS=157.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dihydroorotate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](NC(=O)NC1=O)C(=O)O
INCHI=InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
INCHIAUX=UFIVEPVSAGBUSI-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126653
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126653
SCANS=7042
58.029701	29872.949219
59.013699	500654.3125
60.008999	59847.589844
61.018101	10170.879883
64.4478	7656.509766
66.021797	7047.72998
66.822601	7487.970215
70.029701	2799492.0
71.013802	204936.90625
71.025002	316286.09375
72.009003	62175.570312
72.012901	10150.19043
75.008797	10097.179688
76.969803	27681.210938
78.965698	31107.529297
86.024597	34823.378906
96.008904	153473.59375
96.975998	60903.199219
97.931198	47588.328125
112.705299	11262.379883
112.955002	25496.449219
113.035599	4947674.0
113.367401	12481.030273
114.0196	875058.375
114.933998	110106.898438
128.404999	8207.30957
135.171402	9247.05957
157.025604	378016.90625
172.925705	8911.339844
201.289001	33177.148438
202.873505	25206.369141
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126654
PEPMASS=157.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dihydroorotate - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](NC(=O)NC1=O)C(=O)O
INCHI=InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
INCHIAUX=UFIVEPVSAGBUSI-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126654
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126654
SCANS=7043
52.019001	7996.240234
58.029301	16332.799805
59.0135	426535.5
60.008801	28146.449219
61.017799	18109.240234
64.819397	7524.0
70.029503	1975692.0
70.034103	62278.289062
71.013496	131092.09375
71.024696	216729.0
72.008797	41555.511719
75.008598	11631.580078
76.970001	21106.730469
78.9655	26634.130859
80.357002	8510.509766
86.024498	13147.160156
96.008698	100139.0
96.975899	41081.191406
97.930901	48479.949219
97.937103	8752.870117
101.284698	8359.679688
113.0354	3480817.0
113.368301	10616.150391
114.019402	636403.3125
114.933701	89840.1875
139.013901	9288.55957
156.945404	12336.839844
157.025497	242698.90625
177.324097	8498.55957
201.288406	41125.191406
202.873795	34397.679688
203.060898	8112.569824
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126655
PEPMASS=157.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dihydroorotate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](NC(=O)NC1=O)C(=O)O
INCHI=InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
INCHIAUX=UFIVEPVSAGBUSI-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126655
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126655
SCANS=7044
51.618099	6969.419922
58.7477	8020.240234
59.0135	106151.0
67.106201	8304.830078
69.316299	7044.089844
86.024399	60603.710938
96.9757	76450.828125
112.703796	11118.070312
112.954697	76781.898438
113.0354	21552070.0
113.369904	18943.029297
114.019096	34928.949219
114.933701	120892.296875
138.986099	9658.459961
201.071594	13810.870117
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126656
PEPMASS=157.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dihydroorotate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](NC(=O)NC1=O)C(=O)O
INCHI=InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
INCHIAUX=UFIVEPVSAGBUSI-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126656
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126656
SCANS=7045
59.0135	97417.929688
65.311897	7891.470215
86.0243	78499.726562
96.9757	45926.289062
112.704903	53256.199219
112.954697	34081.339844
113.0354	25116140.0
113.367203	49505.019531
114.019302	48756.441406
114.9338	59311.140625
201.290695	18273.720703
202.871597	20671.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126657
PEPMASS=157.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dihydroorotate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](NC(=O)NC1=O)C(=O)O
INCHI=InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
INCHIAUX=UFIVEPVSAGBUSI-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126657
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126657
SCANS=7046
50.564499	8843.169922
59.0135	69281.53125
86.024399	69018.046875
96.975899	53744.628906
112.7034	15239.820312
112.954697	35771.101562
113.0354	23857550.0
113.368896	14122.980469
114.019203	37975.96875
114.933701	57230.109375
173.487198	16077.80957
201.071793	9296.610352
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126658
PEPMASS=157.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=dihydroorotate - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C1[C@H](NC(=O)NC1=O)C(=O)O
INCHI=InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
INCHIAUX=UFIVEPVSAGBUSI-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126658
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126658
SCANS=7047
59.0135	73683.796875
68.169197	9402.889648
75.008797	9317.55957
86.024399	39861.078125
96.9757	32014.539062
112.704201	27346.410156
112.955002	26534.019531
113.0354	15967900.0
113.368103	31329.039062
114.019203	28411.900391
114.9338	45718.199219
173.4841	12753.5
201.287704	23974.660156
202.873993	20679.689453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126659
PEPMASS=161.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meglutol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)(CC(=O)O)O
INCHI=InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=NPOAOTPXWNWTSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126659
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126659
SCANS=7048
57.0345	71243744.0
57.908401	115352.796875
59.013802	15839520.0
61.029499	127889.398438
74.505501	103657.796875
83.0905	105772.5
99.044998	40031272.0
99.200203	94611.382812
99.318001	97589.929688
101.024399	14689850.0
117.055702	487708.59375
121.1147	118041.296875
141.291595	113554.703125
161.0457	9049464.0
172.105103	114952.0
202.875305	129668.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126660
PEPMASS=161.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meglutol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)(CC(=O)O)O
INCHI=InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=NPOAOTPXWNWTSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126660
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126660
SCANS=7049
57.0345	67082780.0
57.1534	172824.703125
59.013802	14729910.0
66.198601	126953.703125
69.893303	149550.203125
83.693298	169507.0
99.044998	36798768.0
101.0243	13248920.0
102.473198	169419.90625
117.055702	215830.90625
161.0457	8403714.0
173.504395	248040.0
201.070999	365854.8125
201.289597	548796.0
202.871994	604379.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126661
PEPMASS=161.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meglutol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)(CC(=O)O)O
INCHI=InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=NPOAOTPXWNWTSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126661
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126661
SCANS=7050
50.1217	206123.296875
57.0345	63604480.0
59.013802	12930030.0
67.408897	173168.40625
99.044998	34007820.0
101.0243	12060900.0
101.032402	405608.90625
117.055702	283583.0
138.091705	174554.59375
161.0457	7774769.0
201.070999	248824.90625
201.290894	713904.3125
202.871399	642763.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126662
PEPMASS=161.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meglutol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)(CC(=O)O)O
INCHI=InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=NPOAOTPXWNWTSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126662
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126662
SCANS=7051
57.034302	35007352.0
57.037701	1103346.0
58.503399	160702.296875
59.0135	7768046.0
99.044701	19104910.0
101.024101	7055569.0
117.055901	214415.59375
121.100403	139089.296875
161.045593	5138591.0
182.929092	196175.0
201.070999	228964.203125
201.291199	743340.375
201.701508	190960.59375
202.871201	792050.875
205.398895	197048.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126663
PEPMASS=161.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meglutol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)(CC(=O)O)O
INCHI=InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=NPOAOTPXWNWTSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126663
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126663
SCANS=7052
57.034302	22284250.0
59.0135	4841951.0
59.0187	112502.601562
65.230698	105291.703125
69.534599	109640.101562
94.329498	99638.9375
99.044701	13476770.0
101.024101	4677830.0
117.056099	103212.601562
118.019203	114787.898438
161.045502	3145740.0
201.071899	180803.0
201.290695	255723.0
202.871307	242117.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126664
PEPMASS=161.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meglutol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)(CC(=O)O)O
INCHI=InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=NPOAOTPXWNWTSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126664
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126664
SCANS=7053
57.034302	17352500.0
59.0135	1994525.0
62.867001	91963.570312
68.176498	86599.140625
68.710197	88409.59375
99.044701	111480896.0
101.024101	24701760.0
117.055397	892351.3125
130.783295	97887.75
143.034805	2640403.0
155.006607	82338.796875
201.070007	134668.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126665
PEPMASS=161.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meglutol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)(CC(=O)O)O
INCHI=InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=NPOAOTPXWNWTSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126665
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126665
SCANS=7054
57.034302	9924792.0
59.0135	1046789.0
62.542301	188516.09375
99.044701	66643272.0
101.024101	14344100.0
103.7229	237011.0
117.055496	470534.59375
143.034805	1918219.0
151.3638	195977.5
173.482407	381646.8125
201.072296	366587.0
201.289795	469154.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126666
PEPMASS=161.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Meglutol - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CC(=O)O)(CC(=O)O)O
INCHI=InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
INCHIAUX=NPOAOTPXWNWTSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126666
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126666
SCANS=7055
57.034199	4611975.0
59.0135	512756.5
99.044701	28805740.0
101.024101	6509482.0
108.733597	138026.203125
117.055801	267978.1875
143.034805	725648.5
150.736496	151221.0
170.935196	101305.796875
176.507294	115669.5
201.071106	158012.90625
201.289703	465913.09375
202.872604	520941.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126667
PEPMASS=167.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)S(=O)(=O)O
INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126667
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126667
SCANS=7056
52.965801	12738.219727
71.013603	3262985.0
79.957199	256592.203125
80.964897	8667266.0
86.024498	623043.375
94.980499	53348.019531
95.984299	24460.439453
106.980499	18966.980469
121.991501	28622.800781
122.975899	21121.820312
145.965393	14140.94043
149.985703	23865.400391
150.970596	1646160.0
154.1362	15449.150391
167.997192	3660832.0
168.596405	14131.410156
201.070496	32219.669922
201.290894	24331.189453
202.871201	24825.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126668
PEPMASS=167.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)S(=O)(=O)O
INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126668
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126668
SCANS=7057
50.848099	15399.200195
56.745602	14588.610352
61.4575	13776.950195
71.013603	2878362.0
71.020798	94380.796875
74.295502	14670.530273
79.957199	200206.40625
80.764603	18028.820312
80.796799	16895.210938
80.964897	7918821.0
80.973503	201908.59375
86.024498	578225.375
94.980797	36653.910156
122.974899	16379.669922
124.007896	18328.599609
149.986206	19983.699219
150.970596	1544328.0
160.2733	16426.789062
167.997192	3403440.0
201.072006	27736.259766
201.290405	49554.878906
202.871796	39424.761719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126669
PEPMASS=167.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)S(=O)(=O)O
INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126669
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126669
SCANS=7058
67.179703	11828.030273
70.645599	12384.419922
71.013603	2448953.0
73.586304	11566.030273
79.953003	13065.740234
79.957199	185117.296875
80.964897	6731588.0
86.024498	460739.59375
94.980598	30734.890625
106.981003	28695.099609
122.975899	15084.69043
149.986694	17749.890625
150.970596	1289447.0
153.842194	14287.55957
162.982193	13265.110352
167.997192	2651203.0
201.070801	18432.169922
201.289398	26290.580078
202.873306	35131.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126670
PEPMASS=167.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)S(=O)(=O)O
INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126670
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126670
SCANS=7059
58.6003	10076.660156
62.408298	9314.790039
71.013603	1784410.0
71.020599	48561.820312
79.957199	133752.09375
80.964897	4968308.0
86.024498	376355.5
94.980598	23560.769531
106.981003	15193.889648
121.992798	12510.009766
122.975403	10862.099609
126.252296	10143.450195
129.226593	10203.089844
149.986298	16187.610352
150.970596	967015.3125
167.997192	2041514.0
201.070297	14284.570312
201.291595	34901.839844
202.871506	37359.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126671
PEPMASS=167.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=furoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)S(=O)(=O)O
INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126671
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126671
SCANS=7060
52.3932	7933.52002
57.591301	8059.089844
70.076599	7599.25
71.013603	1663408.0
79.090202	7693.399902
79.957199	108107.5
80.964897	4785423.0
86.024498	322223.8125
94.980797	18900.289062
102.821198	9305.679688
106.981201	14846.509766
121.9916	10319.620117
122.976303	11977.139648
131.459503	8995.820312
150.970596	865930.125
159.089203	10094.620117
167.997192	1884072.0
173.485794	11819.410156
201.289597	17134.070312
202.873398	20343.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126672
PEPMASS=167.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=furoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)S(=O)(=O)O
INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126672
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126672
SCANS=7061
51.9515	7611.120117
57.951801	8909.790039
65.331703	7657.0
71.013901	297318.59375
79.957603	17577.689453
80.965103	1610298.0
86.024696	2132645.0
94.980698	80694.351562
95.260101	7432.459961
95.979103	10379.110352
95.984398	30698.939453
106.9814	11713.150391
107.043297	7727.879883
122.9758	33893.820312
124.007698	9413.860352
149.986694	119690.898438
150.970703	8531622.0
151.917206	7327.109863
167.997299	19208.75
169.031296	6656.629883
171.047806	7115.850098
187.6091	6892.580078
201.071594	7164.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126673
PEPMASS=167.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=furoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)S(=O)(=O)O
INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126673
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126673
SCANS=7062
71.013901	314034.09375
80.965103	1814835.0
86.024696	2258877.0
94.980698	116513.101562
95.984802	37890.621094
101.122398	19927.949219
104.075302	18666.230469
122.976196	33653.511719
127.306	23802.400391
149.986603	131484.296875
150.970703	9039327.0
167.996902	21353.779297
201.071594	35274.511719
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126674
PEPMASS=167.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=furoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)S(=O)(=O)O
INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126674
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126674
SCANS=7063
53.514301	17161.039062
55.4328	17522.730469
57.5159	19446.019531
71.013901	213435.796875
80.965103	1466403.0
86.024696	1785361.0
94.980698	80662.15625
95.985001	29346.810547
122.975601	40263.210938
149.986694	114640.296875
150.460098	18353.0
150.970703	7617677.0
151.483093	25536.570312
201.071899	31467.189453
201.288895	79797.046875
202.873596	78408.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126675
PEPMASS=167.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=furoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)S(=O)(=O)O
INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126675
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126675
SCANS=7064
53.840599	13805.950195
61.2453	15508.0
62.958	17517.730469
71.013901	218536.0
74.784599	14380.330078
80.965103	1281708.0
83.7034	16918.490234
86.024696	1492289.0
89.979698	14767.419922
94.980598	68641.953125
95.9842	28181.990234
98.472198	15756.469727
103.091698	17538.759766
122.372002	16234.980469
122.976196	24413.509766
149.986496	92227.4375
150.970703	6544222.0
201.289093	21863.769531
202.871902	20566.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126676
PEPMASS=167.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=furoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@@H](C(=O)O)N)S(=O)(=O)O
INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126676
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126676
SCANS=7065
53.167599	12862.400391
71.013901	147262.40625
71.393204	14015.980469
80.965103	966599.375
86.024696	1202191.0
93.079597	13108.830078
94.980698	33038.550781
104.197998	12514.769531
105.363602	12778.929688
106.796501	12844.160156
122.9758	17266.789062
149.986603	63027.550781
150.970703	5046991.0
201.071396	26178.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126677
PEPMASS=175.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allantoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(NC(=O)N)NC(=O)N
INCHI=InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
INCHIAUX=NUCLJNSWZCHRKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126677
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126677
SCANS=7066
59.0247	132018.59375
71.024696	48331.140625
72.008698	3168139.0
72.0159	82492.203125
88.800598	4761.390137
89.035301	7396205.0
114.030197	8137.359863
115.014603	371853.09375
121.815697	5374.660156
132.041306	1512344.0
156.945099	5955.52002
173.503601	5727.709961
175.048096	8263.849609
201.071594	9014.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126678
PEPMASS=175.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allantoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(NC(=O)N)NC(=O)N
INCHI=InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
INCHIAUX=NUCLJNSWZCHRKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126678
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126678
SCANS=7067
51.8633	7503.609863
57.630199	5986.259766
59.0247	140674.203125
70.304901	8027.299805
71.024803	44852.730469
72.008698	3499213.0
72.0159	86565.4375
75.305099	7301.330078
88.804001	14303.25
89.035301	8510650.0
89.2677	19142.669922
114.030602	8379.030273
115.014603	439893.5
132.041306	1760824.0
156.391296	6490.240234
165.236404	5862.720215
173.502106	9435.049805
201.071304	14457.480469
201.288101	22412.599609
202.873993	19354.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126679
PEPMASS=175.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allantoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(NC(=O)N)NC(=O)N
INCHI=InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
INCHIAUX=NUCLJNSWZCHRKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126679
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126679
SCANS=7068
50.393101	7986.720215
59.024899	151640.203125
71.025002	42703.53125
71.8414	9533.549805
72.009003	3498580.0
72.176903	8640.25
79.910202	8546.570312
86.261497	7648.77002
88.804604	23258.119141
89.0355	8175470.0
89.266998	19687.929688
115.014801	434103.1875
132.041504	1674895.0
135.060699	8304.870117
201.071106	9989.009766
201.291306	33969.890625
202.871307	36328.71875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126680
PEPMASS=175.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allantoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(NC(=O)N)NC(=O)N
INCHI=InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
INCHIAUX=NUCLJNSWZCHRKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126680
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126680
SCANS=7069
51.495701	8755.259766
51.856998	7866.450195
59.0247	127688.898438
68.995499	9621.139648
71.024803	41232.800781
71.393402	7491.620117
71.841202	11564.599609
72.008797	2845753.0
72.015999	81106.8125
72.623901	7810.450195
88.804901	21771.830078
89.035301	6588941.0
89.266998	19299.0
104.672501	8257.179688
111.718201	8680.219727
112.592003	8825.209961
114.030602	9439.30957
114.705704	8060.200195
115.005898	11657.480469
115.014603	306404.0
132.041306	1277165.0
154.946503	11885.980469
186.5961	10599.25
201.071106	16941.669922
201.291504	40620.660156
202.871399	38947.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126681
PEPMASS=175.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allantoic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(NC(=O)N)NC(=O)N
INCHI=InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
INCHIAUX=NUCLJNSWZCHRKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126681
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126681
SCANS=7070
59.0247	66471.632812
71.024803	24189.769531
72.008797	1592829.0
72.015999	47498.160156
89.035301	3742311.0
89.045303	91534.8125
89.268501	8876.650391
115.014603	200852.703125
132.041397	773197.875
154.947998	22765.759766
156.944107	21337.689453
201.070099	10127.25
201.283707	23297.789062
202.876907	18967.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126682
PEPMASS=175.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allantoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(NC(=O)N)NC(=O)N
INCHI=InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
INCHIAUX=NUCLJNSWZCHRKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126682
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126682
SCANS=7071
59.427299	5930.609863
72.008797	30755.380859
75.878899	6751.109863
89.035301	233841.296875
115.006897	9309.94043
115.014702	77895.726562
128.048096	7102.779785
132.041199	7458976.0
157.036804	11179.730469
158.020706	235446.703125
173.488297	11769.019531
201.070496	9668.639648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126683
PEPMASS=175.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Allantoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(=O)O)(NC(=O)N)NC(=O)N
INCHI=InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)
INCHIAUX=NUCLJNSWZCHRKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126683
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126683
SCANS=7072
72.009201	14063.839844
89.035202	68148.5
115.015099	21427.650391
132.041306	1990033.0
156.943893	41851.929688
158.020294	56631.890625
201.070801	15481.929688
201.291199	26743.039062
202.871399	32859.160156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126684
PEPMASS=187.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceglutamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCC(=O)N)C(=O)O
INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126684
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126684
SCANS=7073
52.019199	207731.796875
54.034801	99311.476562
57.0345	92822.492188
58.029598	28087760.0
58.034901	790236.625
59.013802	140204.203125
62.880199	85989.5
63.758598	73096.59375
66.034798	189189.09375
67.030197	184829.59375
69.846199	73388.398438
70.029503	128874.898438
72.045303	255185.203125
74.024597	850279.125
74.680603	72146.632812
82.029701	293048.59375
83.061203	787090.0
84.045197	1954031.0
86.024399	102752.703125
91.852097	77068.242188
97.040298	86451.523438
98.025002	145126.40625
98.060997	165433.203125
101.064697	146272.796875
101.0718	2683974.0
107.061302	259686.09375
109.032898	154682.09375
109.040703	2323816.0
125.071999	15743830.0
127.0513	15108300.0
128.035294	2776408.0
130.428207	80007.460938
139.053894	89533.070312
143.082397	1651425.0
145.061707	14195570.0
169.061798	4123531.0
170.045807	242377.0
187.072296	9107530.0
201.070694	120166.898438
201.287292	226995.5
202.875504	234941.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126685
PEPMASS=187.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceglutamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCC(=O)N)C(=O)O
INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126685
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126685
SCANS=7074
52.019001	199665.203125
52.213001	145047.09375
54.034801	296647.3125
58.029598	31758050.0
59.810101	145298.40625
66.034698	237813.59375
67.0298	311778.90625
69.57	161822.296875
70.0289	165737.796875
72.045197	347537.90625
74.024498	878459.5
81.045502	140971.296875
82.029297	270121.5
83.061203	1094339.0
84.045197	2201367.0
98.0242	200867.296875
98.060799	156696.5
100.076599	161123.296875
101.0718	3341829.0
101.078796	240022.5
107.061501	280209.1875
109.040703	3273089.0
125.071999	20057630.0
126.055801	165806.296875
127.0513	19984670.0
128.035294	4026554.0
135.267502	141219.796875
135.617798	153741.40625
141.249603	153579.90625
143.082504	2115293.0
145.061707	17136750.0
169.061798	5464404.0
170.045502	301806.09375
187.072296	11967770.0
201.290802	202387.90625
202.871399	313456.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126686
PEPMASS=187.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceglutamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCC(=O)N)C(=O)O
INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126686
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126686
SCANS=7075
52.019001	176691.0
52.786499	165269.90625
54.410702	156133.203125
57.034698	181796.0
58.0298	31960000.0
59.013802	224942.5
66.035004	231998.40625
67.030098	369991.8125
67.624001	159275.703125
72.045403	507256.0
74.024696	930561.6875
82.0298	337365.5
83.061401	1017852.0
84.045403	1998721.0
93.294502	195612.0
94.233902	182746.90625
98.024597	207975.703125
101.071999	3346618.0
107.061699	235185.0
109.040802	2902738.0
125.072197	18813040.0
127.051399	19148530.0
128.035507	3402390.0
143.082703	1678097.0
145.061905	16149990.0
145.072693	305881.8125
169.061996	4763580.0
170.045395	294648.5
187.072403	10630030.0
188.341904	170494.90625
201.072403	325494.8125
201.290298	695815.125
202.872406	694408.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126687
PEPMASS=187.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceglutamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCC(=O)N)C(=O)O
INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126687
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126687
SCANS=7076
51.992699	153661.703125
58.029999	20528020.0
59.713501	148024.703125
63.533401	138357.0
67.030296	250557.90625
71.8386	141969.5
72.045303	217316.796875
74.024902	577743.875
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83.0616	663217.875
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99.743599	157645.59375
101.072197	2195408.0
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115.515099	165151.296875
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127.051697	12364050.0
128.035599	2213655.0
143.082703	1285071.0
145.061996	10736590.0
169.062103	2771098.0
185.322296	168117.203125
187.072403	7180513.0
187.091507	341469.59375
201.070404	208881.5
201.288406	173582.296875
202.874802	194271.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126688
PEPMASS=187.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceglutamide - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCC(=O)N)C(=O)O
INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126688
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126688
SCANS=7077
52.019001	133919.796875
56.0098	106342.0
58.029598	15016560.0
58.034801	412101.40625
59.0135	126661.5
67.029999	160341.703125
72.0457	113242.398438
74.024498	334979.1875
82.0299	125054.898438
83.061096	593956.8125
84.045197	956004.0
99.427597	95942.328125
101.0718	1553751.0
107.061203	138925.40625
109.034103	102639.296875
109.040703	1257087.0
112.6716	100374.601562
125.071899	8806857.0
127.051201	8629290.0
128.035294	1603596.0
143.082397	800285.875
145.061707	8290757.0
145.073593	121057.296875
145.080994	161972.59375
169.061798	2295582.0
170.046204	134163.40625
187.072403	4977558.0
190.701401	102552.796875
201.070801	190420.5
201.289703	195685.5
202.873398	183855.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126689
PEPMASS=187.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceglutamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCC(=O)N)C(=O)O
INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126689
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126689
SCANS=7078
58.029999	28038.859375
83.061401	8788.759766
84.044998	6331.259766
98.598198	5508.120117
101.071899	33780.25
109.040497	22218.220703
125.071899	1481108.0
126.055901	10814.839844
127.051201	7367229.0
128.035202	676109.375
128.045807	8701.980469
142.050797	12887.259766
143.082397	888253.8125
144.066605	23669.070312
145.061707	4659699.0
168.455994	6733.450195
169.061707	12157570.0
170.045593	656389.625
173.482697	8944.490234
187.072296	3196523.0
188.075195	56136.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126690
PEPMASS=187.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceglutamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCC(=O)N)C(=O)O
INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126690
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126690
SCANS=7079
54.843601	44508.929688
58.029999	116555.898438
62.0695	43586.191406
63.644199	42213.609375
68.235901	40020.210938
82.552002	42351.691406
101.072197	95973.59375
109.0401	57454.589844
125.071899	5497448.0
126.056	53297.609375
127.051201	28032050.0
127.447403	59673.640625
128.035202	2574421.0
142.0513	58217.210938
143.082397	3852264.0
143.343597	42191.398438
144.065903	92634.242188
145.061707	19622570.0
168.459106	99468.726562
169.061707	55331328.0
169.669006	90481.242188
170.0457	3011493.0
185.927795	61251.640625
188.074997	88664.523438
201.289795	142720.203125
202.871994	98087.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126691
PEPMASS=187.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceglutamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCC(=O)N)C(=O)O
INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126691
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126691
SCANS=7080
59.9641	143949.09375
125.072197	5058605.0
127.051498	25952360.0
128.035507	2609303.0
143.082703	4061221.0
145.047699	252806.296875
145.052002	287077.0
145.061905	18584000.0
169.061996	57556960.0
170.045898	3411772.0
175.491394	177220.90625
201.289703	648071.125
202.871704	656303.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126692
PEPMASS=187.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceglutamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCC(=O)N)C(=O)O
INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126692
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126692
SCANS=7081
52.7267	117006.796875
63.191002	152954.90625
87.003403	134855.09375
125.071999	1209539.0
127.0513	7324305.0
128.0354	732569.125
128.045303	130377.601562
143.082504	1066827.0
145.061707	5127965.0
169.061798	17178460.0
170.045898	1022764.0
191.051804	181062.296875
201.070908	273365.3125
201.290604	456336.6875
202.872101	524178.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126693
PEPMASS=187.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceglutamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCC(=O)N)C(=O)O
INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126693
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126693
SCANS=7082
67.6959	30741.240234
77.5924	30642.339844
79.953796	32274.890625
97.233597	30891.660156
100.458298	31431.570312
124.780899	27967.570312
125.064102	31523.900391
125.071999	400760.5
127.0513	2523125.0
128.035294	248760.5
143.082397	344584.59375
145.061707	1827042.0
169.061798	5504449.0
170.0457	268677.3125
194.771805	30731.080078
201.070297	70530.367188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126694
PEPMASS=187.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceglutamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCC(=O)N)C(=O)O
INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126694
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126694
SCANS=7083
58.029999	28038.859375
83.061401	8788.759766
84.044998	6331.259766
98.598198	5508.120117
101.071899	33780.25
109.040497	22218.220703
125.071899	1481108.0
126.055901	10814.839844
127.051201	7367229.0
128.035202	676109.375
128.045807	8701.980469
142.050797	12887.259766
143.082397	888253.8125
144.066605	23669.070312
145.061707	4659699.0
168.455994	6733.450195
169.061707	12157570.0
170.045593	656389.625
173.482697	8944.490234
187.072296	3196523.0
188.075195	56136.089844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126695
PEPMASS=187.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceglutamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCC(=O)N)C(=O)O
INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126695
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126695
SCANS=7084
54.843601	44508.929688
58.029999	116555.898438
62.0695	43586.191406
63.644199	42213.609375
68.235901	40020.210938
82.552002	42351.691406
101.072197	95973.59375
109.0401	57454.589844
125.071899	5497448.0
126.056	53297.609375
127.051201	28032050.0
127.447403	59673.640625
128.035202	2574421.0
142.0513	58217.210938
143.082397	3852264.0
143.343597	42191.398438
144.065903	92634.242188
145.061707	19622570.0
168.459106	99468.726562
169.061707	55331328.0
169.669006	90481.242188
170.0457	3011493.0
185.927795	61251.640625
188.074997	88664.523438
201.289795	142720.203125
202.871994	98087.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126696
PEPMASS=187.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceglutamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCC(=O)N)C(=O)O
INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126696
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126696
SCANS=7085
59.9641	143949.09375
125.072197	5058605.0
127.051498	25952360.0
128.035507	2609303.0
143.082703	4061221.0
145.047699	252806.296875
145.052002	287077.0
145.061905	18584000.0
169.061996	57556960.0
170.045898	3411772.0
175.491394	177220.90625
201.289703	648071.125
202.871704	656303.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126697
PEPMASS=187.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceglutamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCC(=O)N)C(=O)O
INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126697
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126697
SCANS=7086
52.7267	117006.796875
63.191002	152954.90625
87.003403	134855.09375
125.071999	1209539.0
127.0513	7324305.0
128.0354	732569.125
128.045303	130377.601562
143.082504	1066827.0
145.061707	5127965.0
169.061798	17178460.0
170.045898	1022764.0
191.051804	181062.296875
201.070908	273365.3125
201.290604	456336.6875
202.872101	524178.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126698
PEPMASS=187.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Aceglutamide - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(=O)N[C@@H](CCC(=O)N)C(=O)O
INCHI=InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
INCHIAUX=KSMRODHGGIIXDV-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126698
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126698
SCANS=7087
67.6959	30741.240234
77.5924	30642.339844
79.953796	32274.890625
97.233597	30891.660156
100.458298	31431.570312
124.780899	27967.570312
125.064102	31523.900391
125.071999	400760.5
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128.035294	248760.5
143.082397	344584.59375
145.061707	1827042.0
169.061798	5504449.0
170.0457	268677.3125
194.771805	30731.080078
201.070297	70530.367188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126699
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indigo carmine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1S(=O)(=O)[O-])C(=O)/C(=C\3/C(=O)c4cc(ccc4N3)S(=O)(=O)[O-])/N2.[Na+].[Na+]
INCHI=InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b14-13+;;
INCHIAUX=KHLVKKOJDHCJMG-QDBORUFSSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126699
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126699
SCANS=7088
53.883701	45833.46875
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62.117001	46957.589844
62.523201	55675.730469
68.694199	42976.621094
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79.957298	10953050.0
80.956703	65584.523438
80.965103	505365.3125
88.337799	55615.539062
115.2705	55981.941406
118.0298	585181.8125
136.505402	60457.628906
140.559296	48621.390625
143.025208	119791.5
146.024796	374292.3125
154.981003	215230.203125
155.9888	2527096.0
156.031693	69671.492188
156.990997	103249.101562
164.008301	208391.40625
170.008194	540138.3125
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177.501602	372727.8125
178.005295	675329.0
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180.983795	195900.296875
181.991501	498139.8125
191.0616	76087.703125
195.989304	259487.5
201.2883	144619.703125
202.873596	163065.40625
204.069305	132371.203125
209.482193	194805.0
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210.488098	4705173.0
210.512207	110617.5
210.985794	264297.6875
215.062195	55233.070312
219.056107	454477.90625
220.0634	211312.0
231.056198	83937.851562
232.063995	298898.8125
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236.994095	109204.703125
247.050797	553993.875
248.058304	903260.0
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260.058807	788638.375
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275.045685	249107.796875
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292.0466	97831.648438
312.021912	122490.898438
327.009888	59100.25
328.017914	64498.300781
339.01239	107439.898438
340.0159	1556299.0
341.019196	254379.203125
356.011292	245037.90625
357.015686	73409.25
366.660614	56010.5
422.324005	53185.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126700
PEPMASS=210.488
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indigo carmine - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1S(=O)(=O)[O-])C(=O)/C(=C\3/C(=O)c4cc(ccc4N3)S(=O)(=O)[O-])/N2.[Na+].[Na+]
INCHI=InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b14-13+;;
INCHIAUX=KHLVKKOJDHCJMG-QDBORUFSSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126700
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126700
SCANS=7089
59.013699	60159.128906
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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422.297913	11228.599609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126705
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FRAGMENTATION_METHOD=N/A
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PI=PI
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SPECTRUMID=CCMSLIB00006126705
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126705
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006126706
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
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PI=PI
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INCHIAUX=KHLVKKOJDHCJMG-QDBORUFSSA-L
PUBMED=N/A
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SPECTRUMID=CCMSLIB00006126706
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126706
SCANS=7095
51.034599	7455.450195
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357.014801	26406.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126707
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SOURCE_INSTRUMENT=ESI-Orbitrap
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SEQ=*..*
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PI=PI
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SPECTRUMID=CCMSLIB00006126707
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126707
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
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PI=PI
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INCHIAUX=KHLVKKOJDHCJMG-QDBORUFSSA-L
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SPECTRUMID=CCMSLIB00006126708
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126708
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00006126710
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indigo carmine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1S(=O)(=O)[O-])C(=O)/C(=C\3/C(=O)c4cc(ccc4N3)S(=O)(=O)[O-])/N2.[Na+].[Na+]
INCHI=InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b14-13+;;
INCHIAUX=KHLVKKOJDHCJMG-QDBORUFSSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126710
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126710
SCANS=7099
52.183998	50498.761719
79.957199	2370664.0
87.737701	49878.738281
94.674103	60256.929688
150.048004	72436.15625
155.988495	565294.125
164.008301	216527.203125
170.008194	4560142.0
170.250198	62088.070312
170.509796	830648.625
171.007599	64431.089844
173.503494	140574.5
177.501099	271944.3125
178.0056	5269782.0
178.507004	880422.8125
195.484406	80690.609375
195.989304	2136537.0
196.490402	355713.5
201.071793	70165.59375
201.287003	169630.5
202.874893	139507.0
209.986603	1775264.0
210.4879	421463.8125
235.989807	513575.6875
236.990707	78026.65625
276.054504	953567.3125
277.057312	195975.59375
340.016296	1407338.0
341.020294	278653.09375
356.011688	792802.3125
357.015808	76151.742188
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126711
PEPMASS=209.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Indigo carmine - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1cc2c(cc1S(=O)(=O)[O-])C(=O)/C(=C\3/C(=O)c4cc(ccc4N3)S(=O)(=O)[O-])/N2.[Na+].[Na+]
INCHI=InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b14-13+;;
INCHIAUX=KHLVKKOJDHCJMG-QDBORUFSSA-L
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126711
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126711
SCANS=7100
59.551498	54090.050781
64.514099	55295.449219
75.065804	58171.96875
79.957497	1977126.0
85.112503	63456.390625
93.023003	55214.921875
96.350601	57850.488281
112.433502	51008.359375
155.989105	525695.625
164.007904	233820.703125
170.008301	4050408.0
170.509705	637962.1875
173.482193	122669.601562
177.501495	375133.8125
178.005707	4518047.0
178.507294	957336.625
183.283401	63655.921875
195.989105	2048684.0
196.490494	331716.5
201.289093	374727.40625
202.873306	364235.0
209.986694	1456910.0
210.488098	358078.1875
235.989502	432744.5
260.058411	74859.539062
276.053894	774637.8125
277.058105	87767.046875
304.381104	61392.328125
339.974304	92604.09375
340.015015	1181001.0
341.018311	223145.296875
356.010193	600799.125
357.014587	121449.898438
423.516602	88532.257812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126712
PEPMASS=609.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hesperidin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126712
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126712
SCANS=7101
57.460499	129422.5
83.013702	377188.1875
92.478104	152205.09375
107.013901	613895.8125
108.021896	397476.8125
125.024498	1993639.0
134.037506	1711416.0
135.0448	238855.296875
136.016602	1480978.0
149.060699	583410.875
151.003693	4126281.0
152.011307	243098.40625
158.037704	493347.0
164.011703	7750491.0
173.060501	404885.09375
173.505005	462514.0
174.032196	1683378.0
175.0047	190990.40625
175.039597	200592.59375
176.049103	181425.90625
177.018295	254788.0
185.024796	311309.09375
187.039001	156850.203125
188.048401	240919.40625
191.071701	253215.90625
198.033798	213822.90625
199.040207	1533237.0
200.0112	194879.5
200.047607	673278.125
201.019608	1408360.0
201.069794	199258.0
201.292496	424131.3125
202.869293	447621.6875
213.056396	227817.203125
214.063293	537178.1875
215.035004	796489.6875
215.072098	463657.6875
216.043594	333182.3125
217.051605	312198.6875
224.048599	255476.90625
227.035004	541610.6875
230.057404	151603.09375
240.042892	408186.5
241.0504	587683.3125
242.058304	3371508.0
242.085907	179782.5
257.081909	1839160.0
258.053314	868479.375
268.038208	600530.875
283.061707	769623.875
285.040192	397124.8125
286.048309	5037416.0
301.071808	64004660.0
302.075012	1631674.0
325.072296	1229388.0
343.084412	504336.1875
415.024902	159063.203125
420.796204	227151.703125
561.908813	150977.296875
587.128418	172872.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126713
PEPMASS=609.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hesperidin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126713
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126713
SCANS=7102
56.661098	153433.40625
65.003502	189223.796875
77.691399	173598.09375
79.450897	161747.5
83.014	313237.40625
90.659897	154851.796875
107.013901	549683.3125
108.021698	480499.8125
125.024498	1935836.0
134.037399	1937263.0
135.045105	234863.90625
136.016693	1668429.0
140.516907	162885.296875
149.061203	606276.1875
150.895203	191776.09375
151.003906	3759292.0
164.011703	8189144.0
165.017395	163688.296875
173.060699	379485.5
174.032196	1833836.0
175.004105	245828.59375
175.039902	229245.5
177.019196	238528.296875
185.023804	374135.8125
188.047501	244178.703125
199.0401	1871773.0
200.048096	732790.3125
201.019501	1475633.0
201.070496	343532.3125
201.289703	597488.125
202.873001	558678.375
213.055206	243843.296875
214.063995	573052.6875
215.035095	727128.8125
215.072098	450186.59375
216.043304	264859.3125
217.050095	354633.8125
224.047302	210694.09375
227.034607	566628.3125
230.059494	194560.296875
233.081406	339359.3125
239.071396	184793.09375
240.042206	449180.09375
241.050201	758845.375
242.058304	3885270.0
257.081909	2184260.0
258.053314	1202084.0
268.037506	404373.8125
269.047211	192493.703125
283.061493	923018.375
285.0401	323823.0
286.048187	5017893.0
301.071808	65842880.0
302.075104	1681525.0
310.047607	286218.40625
325.071686	1052319.0
338.477295	178871.5
343.081512	470691.8125
420.774506	303279.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126714
PEPMASS=609.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hesperidin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126714
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126714
SCANS=7103
65.003197	267927.5
83.014	534993.5
98.621498	157854.5
107.013901	627694.875
108.021599	487106.6875
125.024498	1827415.0
134.037506	2118369.0
135.044907	466316.1875
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149.060806	592743.1875
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152.012497	216213.40625
158.037796	531722.8125
164.011597	8920325.0
173.060699	384795.90625
173.482697	598253.625
174.032196	1781540.0
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188.048294	225587.0
199.040207	1777231.0
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214.063095	650024.125
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325.071289	895206.6875
343.083496	491794.1875
401.080811	191413.0
420.752289	370259.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126715
PEPMASS=609.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hesperidin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126715
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126715
SCANS=7104
54.235298	238095.703125
66.387703	244472.296875
73.528801	277809.40625
77.922401	252804.40625
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215.034607	1027578.0
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240.042999	496612.5
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420.69931	354809.6875
594.038818	245151.296875
609.181274	2016959.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126716
PEPMASS=609.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hesperidin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126716
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126716
SCANS=7105
54.4949	154361.203125
62.444801	145509.40625
65.003098	166643.0
80.656998	150342.40625
83.013802	399995.3125
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108.0214	459736.6875
120.021004	234112.90625
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149.060898	658260.3125
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151.003693	3734806.0
158.037292	333220.5
164.011703	7245150.0
173.061096	461243.8125
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174.032196	1483961.0
175.003006	349757.90625
177.019608	248280.40625
185.024307	321794.5
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199.040207	1683826.0
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201.019501	1461555.0
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214.062805	554753.1875
215.0345	599630.875
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216.042801	358752.40625
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227.035004	437244.0
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325.071503	927967.625
343.081696	433293.8125
410.2789	157004.203125
420.753815	160428.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126717
PEPMASS=609.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hesperidin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126717
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126717
SCANS=7106
173.503906	125629.796875
174.032501	238401.703125
199.040298	1024974.0
200.046906	181757.90625
201.019501	569487.875
201.070496	237833.90625
201.289597	302940.5
202.873306	254399.59375
214.063797	245743.796875
215.035004	541174.8125
215.071198	175809.09375
224.049896	125539.296875
227.034607	600900.8125
240.043396	241178.5
240.940002	143562.5
241.050507	467699.8125
242.058701	1411802.0
257.082703	773346.125
258.053802	630944.875
268.038788	270712.5
283.06189	876265.8125
285.039001	144838.09375
286.048706	2538773.0
301.072388	104730896.0
302.075592	2583993.0
325.072815	1017606.0
343.086487	151035.59375
424.105591	200777.40625
585.246216	121597.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126718
PEPMASS=609.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hesperidin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126718
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126718
SCANS=7107
174.032104	175359.203125
184.499496	107303.898438
199.040298	1257092.0
201.019806	620257.375
201.290894	460548.59375
202.871307	487181.90625
215.034698	337416.1875
224.049103	250015.5
227.035004	582306.3125
239.072205	145024.40625
240.0439	324521.3125
241.051498	420320.8125
242.058594	1872028.0
257.082397	821065.125
258.053101	625324.375
268.038605	314892.5
283.06131	931629.3125
286.048798	2940961.0
299.640594	176704.796875
301.072388	117494896.0
302.075806	2284791.0
302.515411	217758.203125
325.072296	1032725.0
343.083496	265547.09375
424.16629	202272.5
572.26001	134745.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126719
PEPMASS=609.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hesperidin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126719
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126719
SCANS=7108
173.061493	127680.5
173.506699	268802.8125
173.956497	117411.203125
174.032501	275234.6875
187.040298	129708.203125
199.040298	1031297.0
201.020004	422678.90625
201.069901	177760.09375
201.292099	354051.0
202.868896	397064.1875
214.061905	181603.5
215.034698	336480.90625
227.035202	698488.8125
240.043396	234951.296875
241.051605	390699.40625
242.058807	1632534.0
257.082306	755965.625
258.053986	542471.125
268.03949	396715.3125
283.06189	678862.125
286.048798	2740062.0
299.641693	173876.703125
301.072388	108095104.0
302.075714	2529800.0
325.072815	1077892.0
424.177887	173903.796875
429.080994	176426.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126720
PEPMASS=609.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hesperidin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126720
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126720
SCANS=7109
173.483795	483179.09375
174.033096	136590.90625
190.047607	143660.0
199.040207	1220434.0
200.047104	248691.703125
201.019699	808652.125
201.289902	880585.0
202.872101	731012.875
214.062897	184901.5
215.034897	597118.625
217.0513	231777.703125
218.734604	161088.09375
224.048599	199352.203125
227.035706	723965.125
239.071198	180733.0
240.042892	259829.296875
241.050293	593560.8125
242.058502	2101805.0
243.060699	175384.09375
246.186493	145842.0
257.082214	851677.3125
258.053711	612111.5
268.037811	427883.59375
283.061615	976656.125
286.048798	3042134.0
291.078613	159035.796875
299.639709	402823.90625
301.072388	135968496.0
302.075409	3120639.0
302.51651	310191.6875
325.072906	1418242.0
343.085297	257160.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126721
PEPMASS=609.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Hesperidin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126721
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126721
SCANS=7110
174.033005	157688.40625
198.031998	152613.703125
199.040497	1029298.0
201.019806	476633.90625
201.289795	590196.625
202.871902	639028.625
215.034607	527930.125
227.034805	503338.6875
233.082794	167484.40625
241.051697	362196.5
242.058502	1605583.0
257.082092	815565.375
258.053711	554537.375
268.039612	470633.1875
283.061493	805191.375
286.048615	2653954.0
299.637604	260388.703125
301.07251	107712000.0
302.075592	2509001.0
302.518707	248325.90625
312.051514	204666.203125
325.072998	1178034.0
424.121002	174641.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126722
PEPMASS=102.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3-Aminoisobutanoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC(CN)C(=O)O
INCHI=InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
INCHIAUX=QCHPKSFMDHPSNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126722
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126722
SCANS=7111
84.039703	6301.439941
84.045097	122278.601562
91.602203	3350.77002
111.656502	4035.73999
141.090805	3529.52002
201.286606	8819.410156
202.875	7822.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126723
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Monoethyl malonic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CC(=O)O
INCHI=InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)
INCHIAUX=HGINADPHJQTSKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126723
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126723
SCANS=7112
59.013699	16088.200195
71.583504	8055.379883
79.416702	11255.160156
84.987099	14013.370117
84.992699	325791.09375
87.044701	1546524.0
124.9515	9040.80957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126724
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Monoethyl malonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CC(=O)O
INCHI=InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)
INCHIAUX=HGINADPHJQTSKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126724
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126724
SCANS=7113
61.4268	8656.639648
63.537498	8903.5
84.992798	2029984.0
87.0448	244750.0
201.070206	12578.990234
201.288406	38681.988281
202.873703	32204.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126725
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Monoethyl malonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CC(=O)O
INCHI=InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)
INCHIAUX=HGINADPHJQTSKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126725
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126725
SCANS=7114
50.3535	8498.480469
50.916	7418.75
84.992699	2105625.0
85.065399	9605.870117
87.0448	280957.09375
89.930496	8261.450195
173.502808	16370.400391
181.491592	9046.009766
201.071396	17642.740234
201.2883	35161.011719
202.873306	35558.320312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126726
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Monoethyl malonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CC(=O)O
INCHI=InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)
INCHIAUX=HGINADPHJQTSKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126726
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126726
SCANS=7115
63.444401	8111.029785
84.992699	2072495.0
85.065598	11379.660156
87.0448	268476.40625
136.280396	9008.040039
139.7323	8812.450195
201.287994	38862.128906
202.873901	37194.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126727
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Monoethyl malonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CC(=O)O
INCHI=InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)
INCHIAUX=HGINADPHJQTSKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126727
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126727
SCANS=7116
53.819901	7224.569824
54.0961	8747.660156
59.560398	8195.980469
73.358498	7721.939941
84.992699	2072765.0
85.065697	9769.589844
87.0448	247343.40625
92.378998	7624.200195
140.407806	7931.819824
163.065308	8655.099609
180.868195	9185.099609
201.070496	12928.099609
201.291	18834.759766
202.871796	20855.640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126728
PEPMASS=131.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Monoethyl malonic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCOC(=O)CC(=O)O
INCHI=InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)
INCHIAUX=HGINADPHJQTSKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126728
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126728
SCANS=7117
70.212402	7404.330078
84.992897	1740084.0
87.044998	217269.796875
113.024498	8715.610352
179.7341	7861.959961
193.561401	9809.379883
201.072006	15652.629883
201.288498	35853.429688
202.873596	33581.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126729
PEPMASS=193.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Deoxy-D-Ribose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C=O)[C@@H]([C@@H](CO)O)O
INCHI=InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1
INCHIAUX=ASJSAQIRZKANQN-CRCLSJGQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126729
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126729
SCANS=7118
55.018799	852553.625
57.034401	1684351.0
58.889198	51852.441406
59.013599	80181664.0
59.138699	48216.160156
69.034401	387017.0
71.009804	57854.050781
71.013603	656262.125
78.778397	39018.550781
83.013199	47301.53125
84.0214	179754.90625
85.029297	14906570.0
89.0242	2340919.0
97.029198	2000086.0
156.022598	41211.078125
198.576401	36558.839844
201.070496	58123.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126730
PEPMASS=193.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Deoxy-D-Ribose - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C=O)[C@@H]([C@@H](CO)O)O
INCHI=InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1
INCHIAUX=ASJSAQIRZKANQN-CRCLSJGQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126730
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126730
SCANS=7119
55.018799	744687.125
57.034401	1640401.0
59.013699	74463552.0
69.034401	405939.3125
71.013702	512005.09375
84.0214	169188.90625
85.029297	14209850.0
89.0243	2243960.0
97.029198	1861916.0
115.040001	50142.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126731
PEPMASS=193.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Deoxy-D-Ribose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C=O)[C@@H]([C@@H](CO)O)O
INCHI=InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1
INCHIAUX=ASJSAQIRZKANQN-CRCLSJGQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126731
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126731
SCANS=7120
59.0135	1897972.0
61.4105	35460.988281
63.120701	37275.671875
69.034203	52405.261719
71.013496	415557.40625
72.415802	34794.429688
85.029099	9459294.0
86.637398	39506.628906
89.024101	5480732.0
97.029099	15285710.0
109.694504	39126.320312
115.039803	904197.3125
133.050507	1493528.0
160.596695	41822.28125
175.060898	260534.796875
201.070999	86133.789062
201.290802	131594.703125
202.871506	112502.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126732
PEPMASS=193.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Deoxy-D-Ribose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C=O)[C@@H]([C@@H](CO)O)O
INCHI=InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1
INCHIAUX=ASJSAQIRZKANQN-CRCLSJGQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126732
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126732
SCANS=7121
55.549	38947.429688
57.584202	38263.980469
59.0135	1924711.0
62.890499	38092.96875
69.0345	80325.09375
71.013496	446997.0
85.029099	10508020.0
89.024002	5830881.0
97.028999	17066320.0
115.031303	64843.679688
115.039803	1130608.0
115.324097	39439.539062
133.050507	1578493.0
175.061295	239278.296875
201.071304	58459.949219
201.292007	135736.5
202.870605	125668.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126733
PEPMASS=193.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Deoxy-D-Ribose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C=O)[C@@H]([C@@H](CO)O)O
INCHI=InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1
INCHIAUX=ASJSAQIRZKANQN-CRCLSJGQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126733
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126733
SCANS=7122
56.221401	46720.378906
59.0135	1984340.0
69.034103	100541.5
71.013496	452703.09375
85.029099	10080850.0
89.024101	5901146.0
97.029099	15862120.0
98.615501	46332.851562
115.039803	1073337.0
133.050507	1800536.0
140.483093	42310.378906
161.031693	44705.109375
171.819397	49175.398438
175.061005	278507.3125
201.069702	49374.78125
201.290695	131831.59375
202.871796	103318.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126734
PEPMASS=193.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=2-Deoxy-D-Ribose - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C=O)[C@@H]([C@@H](CO)O)O
INCHI=InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1
INCHIAUX=ASJSAQIRZKANQN-CRCLSJGQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126734
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126734
SCANS=7123
59.0135	1620777.0
69.034401	54865.140625
71.013496	415117.1875
79.360497	32709.769531
85.029099	8442552.0
85.038399	238761.90625
89.024002	4732979.0
97.029099	13433000.0
97.040497	344406.8125
115.039803	814438.125
133.050507	1438533.0
149.046402	37518.75
149.059601	42718.679688
169.222595	39887.429688
175.061203	201117.09375
201.071106	53443.109375
201.289505	81118.640625
202.873596	92599.546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126735
PEPMASS=103.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-3-Aminoalanine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)N
INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
INCHIAUX=PECYZEOJVXMISF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126735
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126735
SCANS=7124
55.0186	5389.910156
65.218697	3953.120117
66.447502	3634.77002
69.637299	3353.22998
73.025398	4368.279785
73.029099	55940.949219
74.024399	100947.703125
76.171898	4168.970215
76.181297	3606.409912
84.392899	3487.530029
103.039703	11033.349609
103.051003	142564.59375
104.006599	3409.719971
173.484299	4763.27002
173.776505	3983.699951
201.070908	6222.390137
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126736
PEPMASS=103.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DL-3-Aminoalanine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C(C(C(=O)O)N)N
INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
INCHIAUX=PECYZEOJVXMISF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126736
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126736
SCANS=7125
59.013901	4010.659912
73.029099	17513.400391
74.0243	58110.539062
94.5047	3839.73999
201.071701	9316.509766
201.289398	12197.889648
202.872498	11002.799805
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126737
PEPMASS=347.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Bexarotene - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)O)C(CCC2(C)C)(C)C
INCHI=InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
INCHIAUX=NAVMQTYZDKMPEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126737
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126737
SCANS=7126
51.662399	9189.610352
57.997601	7488.700195
59.743	7405.290039
61.988201	25633.490234
81.022903	13315.05957
105.0355	8617.839844
110.021896	8095.120117
151.582108	7916.109863
152.234406	8439.900391
166.680405	8174.339844
168.210999	7961.47998
210.071701	18604.480469
301.198486	34376.210938
303.211609	14128810.0
304.215088	637974.3125
312.642792	8797.19043
331.168915	9342.280273
347.201508	19574210.0
348.205109	952141.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126738
PEPMASS=347.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Bexarotene - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)O)C(CCC2(C)C)(C)C
INCHI=InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
INCHIAUX=NAVMQTYZDKMPEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126738
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126738
SCANS=7127
55.721699	9214.969727
61.988499	20570.410156
69.920197	8267.719727
109.8041	8483.820312
110.2733	9192.370117
125.372101	8074.589844
127.559799	8521.459961
210.072495	18741.119141
226.231506	8451.94043
249.264603	8533.919922
267.133301	7848.319824
301.198486	30335.599609
301.762207	23860.230469
303.211609	9835910.0
304.215088	486626.0
304.254395	19928.529297
304.671295	18431.339844
345.42691	34805.660156
347.201508	17473400.0
348.205109	853502.8125
348.989014	39483.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126739
PEPMASS=347.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Bexarotene - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)O)C(CCC2(C)C)(C)C
INCHI=InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
INCHIAUX=NAVMQTYZDKMPEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126739
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126739
SCANS=7128
61.988201	33378.691406
83.652496	9242.55957
173.485199	12629.019531
201.288406	10806.469727
210.071899	13580.660156
301.760986	14303.799805
303.2117	6107485.0
304.215088	321179.90625
304.674011	11231.669922
319.710114	9126.730469
330.2276	8909.509766
345.42749	19228.210938
347.201508	10299730.0
348.204987	484594.3125
348.992004	21455.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126740
PEPMASS=347.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Bexarotene - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)O)C(CCC2(C)C)(C)C
INCHI=InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
INCHIAUX=NAVMQTYZDKMPEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126740
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126740
SCANS=7129
52.3713	55859.078125
56.330299	71784.601562
62.6171	66785.507812
115.847198	63059.648438
125.140404	58871.019531
147.852203	63548.671875
173.483505	124595.203125
190.462494	66969.40625
201.290298	70680.132812
303.211792	4530808.0
304.214691	275399.0
347.201813	9202271.0
348.205109	389447.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126741
PEPMASS=347.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Bexarotene - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)O)C(CCC2(C)C)(C)C
INCHI=InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
INCHIAUX=NAVMQTYZDKMPEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126741
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126741
SCANS=7130
50.659302	8166.759766
59.5275	7446.77002
61.988201	26651.390625
77.370697	8280.349609
91.3666	8158.609863
112.985298	13031.519531
128.995605	9971.530273
137.048004	9965.480469
163.965103	8337.209961
164.802597	10300.070312
201.289307	9966.379883
210.072693	23913.539062
261.347809	10087.80957
303.2117	2005432.0
304.21521	105471.0
347.201691	3688574.0
348.2052	189837.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126742
PEPMASS=347.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Bexarotene - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)O)C(CCC2(C)C)(C)C
INCHI=InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
INCHIAUX=NAVMQTYZDKMPEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126742
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126742
SCANS=7131
91.012398	4247.379883
134.971695	6046.669922
135.766006	6974.069824
138.104904	8499.849609
159.531097	7747.540039
170.158401	7693.040039
201.2901	10477.009766
202.872101	12820.049805
285.166687	9069.240234
301.201202	39422.558594
301.763489	48732.53125
303.2117	32643550.0
304.213196	16946.990234
304.669189	55115.289062
322.850494	10393.360352
345.429688	11155.990234
347.201691	8996933.0
348.205109	2606682.0
348.990509	12080.780273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126743
PEPMASS=398.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=mepacrine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIAUX=GPKJTRJOBQGKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126743
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126743
SCANS=7132
52.888199	51172.019531
59.013699	41391.871094
75.2948	48235.890625
82.400002	46040.03125
104.526901	45932.148438
107.8386	48955.878906
128.414993	45543.5
140.347794	47030.949219
149.369598	52414.128906
151.700897	43605.628906
170.4832	55665.359375
185.095001	50122.109375
201.289597	52465.640625
207.069	307051.90625
208.076202	167844.09375
218.048492	191267.90625
219.055298	99617.40625
220.076599	165410.203125
227.016296	45389.058594
227.037796	356552.3125
228.022507	100199.296875
232.063904	447004.6875
233.071899	534445.125
234.078598	170713.40625
240.010498	87494.539062
240.046906	53635.570312
241.053604	2757157.0
242.025208	3161169.0
243.028107	82884.367188
246.079605	355757.3125
247.087097	558779.625
251.038101	219802.59375
251.082703	111940.796875
253.017395	801332.375
254.025604	578414.3125
255.032593	275803.1875
256.042114	75198.726562
257.049194	134687.09375
261.102905	305446.59375
267.032501	201105.796875
268.041809	184160.703125
269.048889	4358080.0
270.05191	187095.40625
275.117889	142888.796875
281.049011	109315.898438
283.065796	77272.3125
289.131714	49752.539062
304.145599	125551.398438
318.161499	674800.3125
332.174805	79498.507812
340.158508	183769.0
346.192505	103152.203125
347.200806	2735584.0
348.20459	218089.0
354.138214	598182.3125
368.154205	616769.3125
382.170502	53697.949219
383.177887	5718755.0
384.181	325979.8125
396.019592	86473.632812
398.201111	39286440.0
399.204407	2020533.0
400.401306	50796.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126744
PEPMASS=398.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=mepacrine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIAUX=GPKJTRJOBQGKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126744
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126744
SCANS=7133
88.917503	174369.203125
120.078598	222281.203125
173.506805	347431.90625
207.067902	451126.09375
218.047302	461481.0
227.037094	482691.40625
228.023193	249261.90625
232.064102	613161.3125
233.071899	736728.3125
241.053696	4008822.0
242.025208	4472185.0
246.0802	598423.375
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251.037399	304784.8125
251.081497	188851.203125
253.016998	1042584.0
254.025497	979604.0
255.032593	208993.59375
261.102814	459495.3125
267.032196	314748.8125
269.048706	7512458.0
270.052307	335878.59375
275.119812	295357.90625
304.144592	260597.40625
318.160614	1010473.0
340.159912	270189.0
347.2005	3918178.0
348.202789	337038.40625
354.137909	670940.1875
368.15509	795600.875
383.177399	6840825.0
384.177185	362668.6875
398.200592	51219792.0
399.203491	3005156.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126745
PEPMASS=398.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=mepacrine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIAUX=GPKJTRJOBQGKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126745
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126745
SCANS=7134
119.709602	273734.8125
123.722504	259729.296875
147.259399	256826.796875
173.504395	554877.375
202.871307	353395.0
207.069595	465365.1875
232.064407	378980.09375
233.072296	776466.125
233.814194	277109.1875
241.053497	2905824.0
242.025101	4373847.0
246.079102	515664.3125
246.907501	274122.1875
247.088806	721932.6875
251.040207	250775.5
253.018005	808147.8125
254.024796	789899.875
255.032501	248772.09375
269.048706	6870165.0
270.053009	284598.3125
275.119293	330340.5
318.159912	950015.8125
347.200409	4229412.0
354.139893	718886.375
368.154602	834163.1875
383.177185	6308915.0
398.200592	37366240.0
399.203613	2258634.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126746
PEPMASS=398.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=mepacrine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIAUX=GPKJTRJOBQGKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126746
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126746
SCANS=7135
59.476799	213701.59375
63.844799	220614.59375
67.067497	209423.40625
76.113701	213675.203125
86.856903	215814.40625
102.877602	226201.0
140.012497	204431.296875
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191.066803	255568.203125
196.699707	224192.09375
201.292206	273541.3125
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212.171906	238294.0
232.064301	244844.5
233.072098	471460.40625
241.053604	1875400.0
242.024796	2524951.0
247.087997	600731.125
253.018005	696565.0
269.048706	3112314.0
275.115692	291659.5
318.161804	489276.8125
347.200409	2124460.0
354.140015	403434.3125
368.153809	506524.40625
383.177795	4380427.0
384.180603	311158.40625
398.200592	28931180.0
399.203094	1966849.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126747
PEPMASS=398.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=mepacrine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(cc2nc3c1cc(cc3)OC)Cl
INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIAUX=GPKJTRJOBQGKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126747
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126747
SCANS=7136
50.856098	145186.5
69.388603	131192.203125
73.732002	160313.296875
92.154701	138895.59375
111.541702	148687.5
138.917892	154814.40625
140.2854	144799.5
145.341095	131496.0
173.504807	268215.40625
202.873901	224890.40625
232.065399	169381.90625
233.071793	204666.40625
241.028503	155897.796875
241.053299	814665.625
242.024796	627653.8125
246.080597	257089.703125
269.048615	1114281.0
347.2005	653228.8125
368.157288	185205.296875
383.177002	1541053.0
390.855713	152253.5
398.200714	10384730.0
399.203003	828967.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126748
PEPMASS=792.475
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(-)-Erythromycin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126748
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126748
SCANS=7137
55.018799	158113.0
57.034401	969538.625
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59.509602	26106.419922
65.039597	23846.960938
69.0345	47518.929688
69.241402	28558.210938
69.308403	24249.380859
71.013702	122472.0
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72.0215	38810.769531
73.029404	1063229.0
78.2229	24436.429688
81.034401	244295.0
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85.029297	16658100.0
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100.016403	88258.992188
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127.040703	30729.929688
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165.128494	59449.980469
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177.127899	42466.878906
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179.145401	38554.609375
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181.123306	454500.1875
185.133408	36732.121094
187.148193	48386.800781
189.127899	101052.101562
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201.0952	30641.349609
201.289993	44524.820312
202.872696	43929.941406
203.144104	525459.125
205.159897	2919759.0
207.140701	33801.988281
211.134201	62697.570312
223.170303	254538.203125
231.138901	269868.59375
233.154205	44699.160156
234.126495	31997.609375
243.175507	34556.988281
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250.152405	99676.390625
251.166504	28454.970703
259.169495	32786.738281
261.186096	60368.480469
263.16629	98833.710938
267.160309	2199680.0
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279.197601	63124.75
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305.175293	105671.203125
323.186401	3574480.0
324.190186	49299.230469
363.218994	129534.601562
381.22879	202056.703125
421.184204	31124.619141
424.270294	784198.375
442.280914	518620.8125
470.312012	81850.460938
498.307098	1291174.0
538.338379	189893.796875
556.348572	185762.90625
568.7901	30080.349609
732.451477	41938.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126749
PEPMASS=792.474
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=(-)-Erythromycin - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126749
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126749
SCANS=7138
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126755
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126755
SCANS=7144
57.975498	15246.870117
59.013699	652848.375
60.7033	7485.379883
61.988201	17303.509766
68.415199	14621.030273
80.453201	8198.519531
82.0989	7760.100098
152.5392	9117.160156
184.002594	16294.769531
201.289505	15742.139648
202.870804	15975.879883
255.088196	20067.910156
322.955994	10035.299805
355.263397	12697.519531
373.275787	72943.257812
389.163605	67899.109375
391.285706	28445010.0
392.28891	2958007.0
393.424591	69521.882812
394.437988	10105.139648
409.296204	404481.09375
410.299713	41794.148438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126756
PEPMASS=451.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ursodeoxycholic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
INCHIAUX=RUDATBOHQWOJDD-UZVSRGJWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126756
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126756
SCANS=7145
52.4683	9043.679688
57.975601	21483.519531
59.013699	668073.875
61.988098	16729.169922
79.434799	8931.790039
99.320999	8959.0
116.157898	8380.05957
133.992004	13486.759766
151.057999	11428.509766
229.929398	10352.179688
246.996994	11260.469727
255.087906	13341.230469
260.225708	11320.570312
267.006012	14767.519531
373.276215	66712.367188
389.166992	44982.761719
389.268402	13542.379883
391.285706	28210860.0
392.289093	2911127.0
393.421814	51835.199219
409.234009	19000.640625
409.296112	375231.1875
410.299713	40011.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126757
PEPMASS=451.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ursodeoxycholic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
INCHIAUX=RUDATBOHQWOJDD-UZVSRGJWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126757
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126757
SCANS=7146
57.975498	24775.300781
58.809299	8468.94043
59.013599	754661.8125
61.988098	22310.919922
67.334099	8782.839844
68.4151	9777.25
116.889397	8145.02002
133.991806	13001.290039
165.843094	8603.160156
201.290604	16361.919922
202.869904	12550.339844
202.906601	11130.969727
255.088394	21058.660156
267.004913	15392.179688
373.276093	79174.351562
374.27829	14047.379883
389.167908	69876.882812
391.285706	29637890.0
392.289001	3141338.0
393.421112	71193.109375
409.296387	387473.8125
410.298798	35810.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126758
PEPMASS=451.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ursodeoxycholic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
INCHIAUX=RUDATBOHQWOJDD-UZVSRGJWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126758
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126758
SCANS=7147
57.975498	16868.349609
59.013599	671950.8125
61.988201	16475.240234
68.415001	10450.410156
111.115799	8674.570312
129.463699	7579.040039
133.991898	16112.94043
202.869995	12872.089844
260.998688	10397.580078
373.275513	67570.9375
389.17041	35645.480469
391.285889	28516230.0
392.289307	2984994.0
393.417511	37137.480469
409.296295	393784.90625
410.30011	46888.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126759
PEPMASS=451.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ursodeoxycholic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
INCHIAUX=RUDATBOHQWOJDD-UZVSRGJWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126759
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126759
SCANS=7148
57.975498	23310.289062
59.013699	691377.8125
61.988098	28124.900391
80.964996	11954.799805
105.594902	8260.759766
133.991898	13411.330078
184.002396	12495.660156
201.290497	19168.320312
202.8703	16895.0
246.997696	9944.450195
255.088104	28983.179688
373.276001	80059.351562
389.167786	63248.71875
391.285614	29208120.0
392.28891	2967117.0
393.420288	71110.953125
409.296112	402669.59375
410.299408	53742.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126760
PEPMASS=451.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ursodeoxycholic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
INCHIAUX=RUDATBOHQWOJDD-UZVSRGJWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126760
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126760
SCANS=7149
57.975498	15246.870117
59.013699	652848.375
60.7033	7485.379883
61.988201	17303.509766
68.415199	14621.030273
80.453201	8198.519531
82.0989	7760.100098
152.5392	9117.160156
184.002594	16294.769531
201.289505	15742.139648
202.870804	15975.879883
255.088196	20067.910156
322.955994	10035.299805
355.263397	12697.519531
373.275787	72943.257812
389.163605	67899.109375
391.285706	28445010.0
392.28891	2958007.0
393.424591	69521.882812
394.437988	10105.139648
409.296204	404481.09375
410.299713	41794.148438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126761
PEPMASS=451.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ursodeoxycholic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
INCHIAUX=RUDATBOHQWOJDD-UZVSRGJWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126761
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126761
SCANS=7150
52.4683	9043.679688
57.975601	21483.519531
59.013699	668073.875
61.988098	16729.169922
79.434799	8931.790039
99.320999	8959.0
116.157898	8380.05957
133.992004	13486.759766
151.057999	11428.509766
229.929398	10352.179688
246.996994	11260.469727
255.087906	13341.230469
260.225708	11320.570312
267.006012	14767.519531
373.276215	66712.367188
389.166992	44982.761719
389.268402	13542.379883
391.285706	28210860.0
392.289093	2911127.0
393.421814	51835.199219
409.234009	19000.640625
409.296112	375231.1875
410.299713	40011.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126762
PEPMASS=451.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ursodeoxycholic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
INCHIAUX=RUDATBOHQWOJDD-UZVSRGJWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126762
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126762
SCANS=7151
57.975498	24775.300781
58.809299	8468.94043
59.013599	754661.8125
61.988098	22310.919922
67.334099	8782.839844
68.4151	9777.25
116.889397	8145.02002
133.991806	13001.290039
165.843094	8603.160156
201.290604	16361.919922
202.869904	12550.339844
202.906601	11130.969727
255.088394	21058.660156
267.004913	15392.179688
373.276093	79174.351562
374.27829	14047.379883
389.167908	69876.882812
391.285706	29637890.0
392.289001	3141338.0
393.421112	71193.109375
409.296387	387473.8125
410.298798	35810.910156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126763
PEPMASS=254.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketorolac - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126763
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126763
SCANS=7152
51.0238	29259.720703
51.507	9951.219727
57.073101	9995.700195
58.666599	8025.5
61.988201	13301.30957
63.1675	9939.669922
66.034698	26141.240234
67.816101	7561.220215
68.771599	6937.419922
69.061897	7863.810059
80.050499	22634.029297
91.042503	77553.773438
91.055099	15316.900391
92.050301	235292.296875
92.995796	9590.700195
98.128403	8410.820312
101.039398	23055.929688
102.0345	41196.929688
102.041702	14487.450195
103.042801	8160.75
103.609299	7932.899902
104.043602	11963.179688
104.0504	202000.59375
104.995201	9459.730469
105.058403	32948.390625
112.418404	8658.009766
115.055	10856.360352
117.0345	39491.351562
119.037498	53430.328125
122.061096	146303.703125
129.034393	11464.639648
131.037903	13096.879883
131.049805	12487.629883
132.035202	21698.019531
132.045395	344623.6875
142.993393	10488.490234
143.050095	65881.203125
144.044693	11999.349609
166.065994	83320.78125
168.045303	35200.078125
168.082108	30938.240234
169.065506	13309.419922
170.060699	14737.389648
170.986801	16141.080078
179.073502	11934.219727
180.081604	147975.90625
181.053207	27973.230469
181.071701	9337.320312
181.0896	39358.710938
182.060303	17710.240234
182.097305	430773.0
184.076904	48959.058594
190.067093	16771.710938
192.081894	248269.59375
194.061005	48053.039062
195.069107	83681.421875
201.287704	18043.599609
202.873199	10211.25
206.061096	120272.5
207.069107	149347.296875
208.076797	3151535.0
209.082993	83049.546875
209.252396	41963.441406
210.092194	19633510.0
210.9375	40371.398438
211.095505	276822.90625
235.042404	11462.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126764
PEPMASS=254.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketorolac - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126764
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126764
SCANS=7153
51.0238	24774.820312
56.190399	10246.320312
61.988201	19065.689453
65.039597	13029.769531
66.034798	27881.429688
76.554604	7911.140137
80.050301	33512.011719
90.034897	10476.389648
91.042503	83669.140625
91.055397	24434.009766
92.044899	16470.310547
92.050301	239920.703125
101.039597	22933.800781
102.0345	36908.960938
103.042603	13035.790039
104.050301	201153.90625
104.995598	14290.150391
105.058197	41104.941406
113.838799	11140.400391
115.054398	11170.540039
117.034599	35629.019531
119.037498	57893.058594
122.0522	12955.25
122.060898	161242.5
129.034897	11754.459961
131.038193	20590.050781
132.045395	379210.09375
143.050095	72406.46875
152.994797	8881.820312
166.066101	99542.898438
168.045593	27093.800781
168.081207	27226.25
169.065598	14293.0
170.059998	9738.0
170.987396	11245.0
171.449295	9415.469727
179.0737	11206.139648
180.081604	160332.796875
181.052994	42435.300781
181.089401	36709.671875
182.060303	20924.669922
182.097305	529718.3125
183.066696	12178.540039
184.076797	50669.050781
190.066498	20255.089844
192.081894	285215.6875
194.061005	61796.230469
195.069	81440.679688
201.289093	18359.060547
202.873795	14984.660156
206.041794	13164.179688
206.061096	140092.40625
207.069	147799.0
208.076797	3426893.0
209.083405	90192.03125
209.253998	52392.179688
210.092194	19716060.0
210.935394	53746.46875
211.095596	255604.90625
247.795807	9814.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126765
PEPMASS=254.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketorolac - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126765
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126765
SCANS=7154
51.024101	25855.320312
51.028599	8506.259766
53.181198	8994.599609
61.9884	21990.929688
62.792099	8209.070312
65.039902	8538.389648
66.035004	29240.039062
75.023697	9981.290039
77.040001	7706.180176
80.050697	39103.078125
90.034698	15015.030273
91.0429	94022.15625
91.055496	19195.369141
92.050697	263491.09375
101.039902	20093.820312
102.034798	29465.419922
104.050697	214270.296875
104.995796	15231.389648
105.058601	45661.941406
106.422096	7329.120117
115.055199	11277.69043
117.034698	51176.808594
119.037697	59069.519531
119.046097	11672.769531
122.061302	175997.296875
129.0354	17468.25
129.070099	12511.179688
131.037506	11025.870117
132.0457	356400.40625
140.051193	13075.299805
143.050293	65666.34375
144.044403	10395.530273
152.996307	8653.179688
165.485504	11665.129883
166.066299	91702.296875
168.046097	27242.140625
168.081802	33459.96875
169.065506	13505.320312
170.061295	17890.279297
170.986801	14964.650391
179.073303	14417.049805
180.081802	189888.0
181.053207	34232.460938
181.089996	48069.878906
182.059692	17090.140625
182.097397	560636.3125
183.067001	12272.599609
183.083893	9946.44043
183.098907	9199.589844
184.076706	62798.070312
190.066895	15351.709961
192.081894	319924.40625
194.061005	64299.988281
195.069	102028.398438
198.0905	9297.019531
201.069901	12578.099609
206.061203	156491.296875
207.069	152274.703125
208.076797	3710443.0
209.083206	107938.703125
209.2491	13945.370117
210.092194	19558880.0
210.940399	12446.669922
211.095505	281096.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126766
PEPMASS=254.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketorolac - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126766
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126766
SCANS=7155
51.024101	30235.710938
53.386398	9401.549805
61.988499	21585.880859
65.039703	9927.269531
66.035004	24927.839844
75.169098	8429.459961
80.050697	30029.839844
90.035004	18146.580078
91.0429	83159.0
91.055298	15834.820312
92.050598	250323.796875
101.039597	30022.839844
102.035103	29261.810547
104.050598	189960.703125
105.035103	13623.099609
105.058403	35755.078125
108.972397	8712.990234
115.055496	11226.629883
117.0345	36948.679688
119.037903	46828.148438
122.061401	138229.296875
129.034607	8845.370117
131.038101	16781.679688
132.0457	353507.59375
143.050507	55448.738281
144.045197	12425.009766
152.997101	9561.669922
166.066299	85222.460938
168.045898	26740.679688
168.081802	28632.929688
170.060303	11770.299805
170.987595	20739.640625
179.072998	8665.80957
180.081894	152524.0
181.052795	30868.140625
181.089706	35680.878906
182.059799	15267.839844
182.097504	496129.3125
184.076904	53445.640625
190.067093	19174.25
192.081894	274548.8125
194.061493	56675.179688
195.069	90765.976562
197.194702	9919.650391
201.287994	16789.230469
202.875397	9776.570312
206.061005	151231.203125
207.068893	152500.703125
208.076904	3296312.0
209.083099	97312.101562
209.253098	41718.140625
210.0923	19685570.0
210.936203	38200.5
211.095505	247259.0
211.1147	8905.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126767
PEPMASS=254.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketorolac - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126767
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126767
SCANS=7156
51.0238	20895.279297
61.988201	20887.689453
62.332199	8404.19043
65.039803	10759.25
66.034698	27304.480469
67.195999	9071.040039
80.050499	24472.960938
90.034401	11265.660156
91.042503	92958.726562
91.055199	20883.980469
92.050301	267237.3125
92.995697	11886.169922
95.049301	9327.450195
101.039703	20215.230469
102.034897	25047.669922
103.042397	11244.570312
104.043701	12434.129883
104.050301	192880.5
105.058098	43478.449219
117.034401	34443.039062
119.037598	58820.980469
122.060997	148845.0
129.034607	10477.480469
131.038193	19218.449219
131.050507	14477.349609
132.045395	323565.09375
137.616104	8781.80957
140.050995	11990.120117
143.050003	61948.238281
144.045593	14767.280273
166.066101	95068.890625
168.045898	29968.580078
168.081894	28451.789062
169.065704	13801.879883
170.060806	12548.330078
170.9879	25691.339844
179.073196	10208.730469
180.081604	156162.0
181.052505	36956.519531
181.089096	33958.160156
182.097305	486230.8125
183.066895	12719.30957
184.076706	55381.320312
190.067505	15510.110352
192.081696	277541.8125
194.061203	54947.660156
195.069107	88969.710938
201.069397	9623.860352
206.061096	150157.0
207.069107	134427.40625
208.076797	3353256.0
209.083099	95426.25
209.258698	16685.890625
210.092194	19297100.0
210.931107	15062.099609
211.095703	256181.59375
254.081497	9786.110352
255.649399	9635.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126768
PEPMASS=254.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketorolac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126768
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126768
SCANS=7157
77.003403	7699.75
95.795898	7314.779785
170.9879	9537.719727
188.4702	10645.719727
190.994095	11730.780273
201.071701	13754.290039
201.2892	30977.470703
202.872299	23378.019531
209.257507	11673.780273
210.092407	5062607.0
211.095703	76008.296875
235.021606	9201.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126769
PEPMASS=254.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketorolac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126769
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126769
SCANS=7158
103.468903	8322.879883
173.485504	14592.169922
190.995407	10480.269531
201.071503	8641.919922
201.289093	39663.300781
202.872894	35589.800781
209.255402	16033.959961
210.0923	5837965.0
210.934906	18731.400391
211.095505	85640.882812
256.181488	8859.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126770
PEPMASS=254.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketorolac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126770
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126770
SCANS=7159
71.990601	7383.490234
91.2575	8759.769531
173.504395	11305.240234
190.993607	19775.339844
201.289001	20931.189453
202.871399	14532.639648
209.256699	11375.259766
210.092407	6361510.0
211.095795	79257.023438
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126771
PEPMASS=254.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketorolac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126771
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126771
SCANS=7160
94.450302	8411.410156
103.363701	8374.910156
149.284393	10082.080078
152.128494	9510.94043
184.003098	10584.019531
190.993301	17373.910156
201.070908	14221.080078
202.875305	10186.070312
210.092407	6837062.0
211.095596	103211.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126772
PEPMASS=254.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Ketorolac - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(cc1)C(=O)c2ccc3n2CCC3C(=O)O
INCHI=InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
INCHIAUX=OZWKMVRBQXNZKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126772
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126772
SCANS=7161
76.503502	10033.799805
99.428398	10569.209961
123.5187	9665.759766
146.834106	7757.819824
167.807404	8914.900391
170.987198	9952.589844
184.002106	13606.290039
186.301407	8874.459961
201.070007	16094.330078
201.289093	32627.289062
202.872894	32569.810547
210.092407	2256584.0
210.934296	9920.019531
211.095596	32972.121094
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126773
PEPMASS=299.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Tretinoin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
INCHIAUX=SHGAZHPCJJPHSC-YCNIQYBTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126773
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126773
SCANS=7162
119.086304	24207.060547
124.853897	7636.25
150.559494	7574.660156
168.951096	7985.450195
175.075699	12795.709961
185.007507	11933.549805
189.164398	29603.830078
201.070999	13294.379883
201.289093	38856.820312
202.873596	36674.121094
239.181107	32536.519531
255.211807	1502008.0
256.004211	26170.839844
256.215607	68536.257812
267.197113	13283.870117
271.060913	10011.169922
299.152008	233589.796875
299.200806	24136.550781
299.259094	21352.779297
300.154602	20805.359375
300.450012	9796.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126774
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Paraxanthine - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126774
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126774
SCANS=7163
57.975601	44519.71875
59.013802	107206.0
67.030197	45335.519531
79.017601	59286.519531
84.9907	14708.339844
95.025002	22041.699219
96.056602	1730533.0
99.9245	7484.649902
100.635803	8638.5
107.012604	204922.90625
108.020401	302336.5
109.028198	14328.629883
114.936501	10002.320312
120.044296	8603.049805
121.028397	15219.349609
122.036003	987221.125
135.007507	66795.523438
135.031403	67960.789062
136.039001	21382.929688
140.046494	13880.55957
148.110794	7616.899902
163.062897	17930.619141
164.034103	684541.0
178.880402	18664.519531
179.057404	2479220.0
179.718994	9524.129883
201.291199	15354.150391
202.870499	16173.280273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126775
PEPMASS=179.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Paraxanthine - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126775
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126775
SCANS=7164
58.939301	8864.519531
59.013802	10108.910156
60.178101	7479.589844
96.056602	168836.703125
116.123398	7104.069824
117.942001	8207.570312
122.036003	948157.3125
140.046494	19327.939453
163.346893	8119.669922
164.034103	574782.125
165.570297	8616.389648
179.057404	31297.310547
201.071198	28070.929688
201.287994	50255.570312
202.873993	52736.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126776
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH2090000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)C(=O)O
INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126776
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126776
SCANS=7165
51.0238	74722.757812
59.013699	87226.882812
61.008099	43277.980469
62.0159	51011.878906
63.0238	99715.96875
65.003098	37608.390625
67.0187	260947.0
69.0345	12822.799805
69.952499	7826.25
76.969902	15431.900391
78.010902	1232600.0
79.0187	63481.921875
89.002998	685521.3125
91.0187	204008.09375
91.842102	8067.75
94.980301	33933.921875
95.013496	4330458.0
95.268501	10559.759766
97.029198	52621.171875
106.005898	540118.625
108.022003	16554.699219
109.023697	7978.27002
109.029404	89782.53125
119.017097	21511.839844
120.2668	8317.950195
121.029404	2609174.0
122.633797	20103.939453
123.008598	6753314.0
123.385002	13840.870117
137.024307	59867.140625
138.032104	1594464.0
139.040298	12022.94043
141.019104	69225.273438
153.055603	2023001.0
166.998505	2447299.0
173.5	12348.120117
181.014206	85354.992188
181.347305	12182.30957
182.021896	6577332.0
182.698807	16410.939453
183.026398	12250.929688
197.045502	2041214.0
201.290695	18266.720703
202.872406	22284.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126777
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH2090000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)C(=O)O
INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126777
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126777
SCANS=7166
51.023701	63055.070312
59.013599	77876.1875
61.008099	48925.871094
62.015999	45919.289062
63.0238	104177.5
65.003098	34608.21875
65.006599	8103.72998
66.842903	8073.899902
67.0187	281865.40625
69.034599	14652.629883
76.9702	16751.419922
78.010902	1282026.0
79.0187	61976.929688
84.403702	7793.240234
84.814102	7838.799805
89.002998	724653.1875
91.0187	200360.40625
94.980202	25338.5
95.013496	4037654.0
97.029198	48435.800781
106.005898	576547.8125
108.022202	20272.619141
109.029297	77857.8125
119.017197	20248.029297
121.029404	2663454.0
122.635002	9822.169922
123.008598	6296508.0
137.024094	49471.980469
138.032104	1626512.0
139.039093	14998.740234
141.019196	68474.046875
153.055603	2094850.0
166.998505	2316144.0
181.014099	91796.15625
182.021896	6374490.0
182.697906	12082.55957
183.025696	23553.869141
186.950699	9496.419922
197.045502	2049188.0
201.292099	14352.030273
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126778
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH2090000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)C(=O)O
INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126778
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126778
SCANS=7167
51.023899	53719.878906
59.013802	85622.570312
61.0084	46773.210938
62.016201	60931.96875
63.023998	83636.226562
64.643898	8615.299805
65.003304	27173.769531
66.149902	8390.400391
67.018898	269373.40625
69.0345	17384.900391
71.244202	8319.629883
76.9702	15082.589844
78.011101	1209614.0
79.018898	46755.109375
89.003197	707994.375
91.018898	200243.5
94.980499	30435.929688
95.013702	3776652.0
97.029404	59893.859375
106.006104	566491.8125
108.021896	26239.910156
109.029404	74926.140625
119.017403	19814.949219
121.029503	2640376.0
122.6325	11730.80957
123.008797	6068322.0
123.386101	13485.570312
137.024399	46621.289062
138.032303	1551737.0
141.019394	60711.269531
153.055801	1978476.0
159.142807	8204.620117
166.998596	2252032.0
181.014206	74692.109375
181.345795	10364.44043
182.021896	5974739.0
182.701904	14211.959961
183.025894	12511.160156
197.045593	1913347.0
201.287292	23387.230469
202.874207	20846.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126779
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH2090000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)C(=O)O
INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126779
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126779
SCANS=7168
51.023899	75825.3125
52.864799	8186.879883
58.7407	9848.740234
59.013802	86657.773438
61.008301	57031.871094
62.016201	50199.109375
63.023899	113335.101562
65.003403	35672.621094
67.018898	274050.3125
69.034698	14256.709961
76.970001	13425.950195
78.011101	1362742.0
79.018997	55240.140625
89.003197	720153.375
91.018898	201388.0
94.980797	28126.779297
95.013702	4194468.0
97.029198	50233.980469
106.006104	573551.375
108.021698	12854.269531
109.029503	77741.289062
117.638603	8010.859863
119.016998	27721.439453
121.029503	2739943.0
123.008797	6625705.0
129.116394	10627.360352
137.024399	59991.859375
138.032303	1584995.0
139.040207	19180.230469
141.019394	55667.03125
153.019501	17643.220703
153.055801	2052140.0
166.998703	2393982.0
181.014008	89072.65625
182.022003	6262837.0
183.026093	15819.120117
197.045593	2074250.0
201.072205	8335.790039
201.292297	13934.549805
202.870407	11246.679688
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126780
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH2090000 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)C(=O)O
INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126780
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126780
SCANS=7169
51.023899	57640.390625
59.013699	80448.507812
61.008301	33615.171875
62.016102	37548.769531
63.023998	92939.15625
65.003197	31323.320312
67.018898	224075.203125
69.0345	20729.699219
76.9702	20745.019531
78.011101	1066046.0
79.018898	49820.371094
81.212097	7649.319824
86.101997	7730.850098
89.003197	633521.0
91.018898	173626.59375
94.980499	33661.050781
95.013702	3585090.0
97.029297	51613.5
106.006104	458053.5
108.021202	15380.05957
109.029503	75462.796875
119.017303	19020.199219
121.029503	2465728.0
122.633598	15233.280273
123.008797	5753768.0
123.385498	13573.269531
137.024506	57096.25
138.032196	1408694.0
141.019302	51135.039062
148.7005	8678.759766
153.055801	1837369.0
166.405899	10336.519531
166.998703	2175980.0
181.014206	73044.476562
181.347702	15170.230469
182.022003	5951086.0
182.699707	16488.619141
197.045593	1917955.0
201.289902	27248.539062
202.872498	27576.150391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126781
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH2090000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)C(=O)O
INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126781
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126781
SCANS=7170
62.460701	121282.5
72.992996	137431.796875
92.056602	139922.59375
96.019402	118009.703125
99.699303	124729.898438
121.020599	248429.09375
121.029602	3145921.0
123.009499	299131.8125
123.044701	299998.3125
138.032303	11045970.0
153.055801	52002488.0
166.997696	222375.40625
181.345703	158910.703125
182.022003	98491008.0
182.701096	154124.5
183.026001	172495.0
197.044998	171864.90625
201.071793	283970.5
201.286697	502384.1875
202.875793	452584.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126782
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH2090000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)C(=O)O
INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126782
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126782
SCANS=7171
66.794197	154703.796875
70.029602	137111.296875
109.556702	127360.5
121.021004	214941.0
121.029297	2322587.0
123.009102	320837.40625
123.044701	198220.0
138.032196	9838743.0
139.0401	251146.203125
153.055695	43815672.0
182.021896	92518592.0
197.046295	234997.296875
201.071198	272077.1875
201.289993	435119.8125
202.871796	443349.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126783
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH2090000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)C(=O)O
INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126783
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126783
SCANS=7172
72.388802	129423.5
100.368797	124794.796875
121.029602	2278848.0
123.009003	341458.09375
138.032303	9035837.0
153.055801	40600160.0
166.999207	207456.90625
175.1147	144519.90625
182.022003	81272832.0
197.045593	161911.0
201.071701	330245.1875
201.289597	572431.3125
202.871704	603517.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126784
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH2090000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)C(=O)O
INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126784
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126784
SCANS=7173
57.5756	163449.90625
85.610901	159734.40625
100.618797	160065.203125
105.254402	153267.703125
121.029404	2613425.0
123.008904	267033.8125
123.045197	266505.90625
137.772705	158248.0
138.032196	9942310.0
139.040695	260472.796875
153.055695	49020180.0
166.998795	225850.203125
182.021896	88820600.0
201.070801	372952.1875
201.289505	946095.8125
202.872498	835277.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126785
PEPMASS=197.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=DH2090000 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1O)OC)C(=O)O
INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126785
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126785
SCANS=7174
71.252602	120978.601562
72.849197	121193.796875
75.061897	123872.898438
116.465103	138589.59375
121.029404	2258092.0
123.009003	230652.0
123.045303	222065.5
123.459297	126593.203125
138.032196	8285337.0
139.040604	207248.5
153.055695	37697568.0
182.021896	76048896.0
183.025497	207125.59375
197.045303	201660.203125
201.070694	256251.203125
201.291504	489989.59375
202.870804	468470.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126786
PEPMASS=647.466
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glyceryl phosphate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126786
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126786
SCANS=7175
62.9641	221587.0
64.309898	164619.09375
67.021698	190554.59375
74.137199	183551.40625
78.959	18830860.0
96.969398	2277766.0
117.708603	189557.0
134.985504	579061.6875
152.995895	24073150.0
171.006607	451619.09375
201.071396	317284.90625
201.289703	778371.375
202.872299	733202.875
244.708893	233004.203125
255.233002	65732400.0
256.236389	2752799.0
391.2258	14068990.0
392.230499	547231.8125
409.235992	3129872.0
583.633789	219909.59375
647.357422	194653.5
647.464478	4645815.0
648.468018	383344.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126787
PEPMASS=647.466
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glyceryl phosphate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126787
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126787
SCANS=7176
55.9039	264025.1875
78.959	20713660.0
96.969398	2856196.0
134.984802	604113.125
152.995895	25340760.0
168.591507	271810.5
171.007507	340483.90625
201.070602	367703.09375
201.289093	669109.625
202.872894	659163.3125
255.232895	70533240.0
256.236694	2110713.0
391.2258	13959070.0
392.22879	575435.3125
409.235504	3570841.0
415.504211	336626.8125
568.280823	290571.3125
647.463928	4747256.0
648.469299	687514.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126788
PEPMASS=647.466
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glyceryl phosphate - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126788
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126788
SCANS=7177
54.134102	201652.296875
58.664799	204219.296875
59.6693	202866.90625
75.012901	190260.703125
78.959	18093450.0
96.969398	2327386.0
134.985001	471113.40625
150.980896	226004.59375
152.995895	22004490.0
169.367096	213534.90625
171.006393	352695.0
173.484207	435534.40625
201.291	483679.3125
202.871796	315387.90625
255.232895	57060440.0
256.236115	2253134.0
391.225708	13812490.0
392.22821	692471.375
409.236206	3449684.0
647.351624	375574.1875
647.463928	4969358.0
648.467712	727401.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126789
PEPMASS=647.466
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glyceryl phosphate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126789
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126789
SCANS=7178
173.485199	12507.599609
179.7603	12756.80957
201.071594	14468.370117
201.290497	16706.429688
202.872696	15393.5
254.112503	29049.009766
255.232895	20718160.0
256.236115	345402.8125
256.360291	30330.410156
389.101288	40959.039062
391.225891	29731980.0
392.228607	736824.8125
393.367188	42863.710938
409.236511	10049350.0
410.23941	245618.796875
411.526489	16146.790039
418.0578	19176.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126790
PEPMASS=647.466
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glyceryl phosphate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126790
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126790
SCANS=7179
201.291702	19767.179688
254.115707	27685.679688
255.233002	25580640.0
256.236206	397347.1875
256.359314	24069.169922
389.105591	43904.320312
391.226898	36993112.0
392.229614	838717.375
393.363098	36785.949219
409.23761	13002030.0
410.240692	278111.09375
411.523987	19695.130859
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126791
PEPMASS=647.466
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glyceryl phosphate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126791
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126791
SCANS=7180
201.289795	582516.875
202.872894	697350.5
255.2332	45738760.0
256.236206	834065.8125
289.766998	294943.59375
391.227112	90232800.0
392.230194	2255299.0
409.237701	45022048.0
410.240387	1250016.0
489.723297	266876.5
647.469482	4223055.0
648.472107	6472154.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126792
PEPMASS=647.466
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Glyceryl phosphate - 30.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C([C@H](COP(=O)(O)O)O)O
INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126792
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126792
SCANS=7181
173.483902	369082.3125
201.071503	574171.8125
201.287994	995618.625
202.874405	1049511.0
242.2995	273034.09375
255.2332	41432512.0
256.235901	525176.1875
391.227112	78529288.0
392.230591	1871509.0
409.237793	35829960.0
410.239594	744482.5
418.697205	448718.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126793
PEPMASS=178.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=181594 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1c(=O)[nH]c2c(n1)c(=O)nc([nH]2)N
INCHI=InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
INCHIAUX=GLKCOBIIZKYKFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126793
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126793
SCANS=7182
57.9757	6907.27002
59.013599	27662.410156
61.791698	3343.219971
64.0065	5182.720215
65.014297	244617.09375
65.020302	7119.339844
65.998398	32577.199219
66.009697	11087.740234
75.1549	3652.47998
78.009804	5616.379883
90.009499	58061.308594
91.0299	17172.619141
92.025101	22507.660156
93.0093	8360.950195
106.004402	6248.589844
108.020302	31002.060547
110.036003	11050.290039
111.914597	3797.27002
118.004501	4340.560059
133.015594	48396.839844
135.031204	40013.859375
135.571198	4044.139893
136.015198	266051.0
157.480896	3848.47998
160.430893	3800.47998
161.010498	85361.8125
178.036896	468192.8125
201.071304	5655.160156
201.289093	13376.719727
202.872406	13361.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126794
PEPMASS=435.312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Lithocholic acid - 40.0 eV [Unknown]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
INCHI=InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
INCHIAUX=SMEROWZSTRWXGI-HVATVPOCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126794
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126794
SCANS=7183
51.0909	9817.769531
59.013699	3545498.0
60.017101	26197.220703
61.9883	19421.130859
66.848099	7799.430176
87.065903	8573.269531
92.865097	7484.600098
97.019897	8363.459961
162.030701	36758.738281
174.030899	9997.44043
174.335907	7496.470215
175.015594	11241.849609
176.993805	8079.819824
184.001694	136565.296875
184.505402	12866.419922
191.007996	9746.120117
201.071198	11742.290039
201.287506	27582.269531
202.875107	28131.810547
217.999802	8582.219727
218.020798	41449.191406
247.072098	14169.919922
248.079697	361409.59375
357.281189	30618.0
373.289612	25167.570312
375.290588	13111590.0
376.294189	1224511.0
377.307312	28128.730469
393.303192	27404.650391
398.991394	9041.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126795
PEPMASS=391.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Deoxycholic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126795
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126795
SCANS=7184
57.034401	25796.199219
57.886501	8460.30957
59.013699	10652.179688
60.328201	7772.879883
61.988201	17452.890625
69.0345	151146.09375
71.050102	36892.25
73.450302	8138.27002
93.531601	7397.459961
104.613602	10206.179688
109.065903	14031.830078
115.967697	7949.649902
123.081299	12552.919922
143.5186	9287.419922
163.285904	9342.040039
169.149307	9246.620117
169.165207	9754.120117
201.072006	8803.070312
201.289597	13082.30957
215.155701	8650.299805
233.195007	11151.480469
251.129105	36592.28125
261.183411	12843.44043
266.986298	37683.691406
283.207306	20393.830078
285.221985	10332.790039
286.992493	18433.830078
287.238403	12496.44043
297.223297	18963.669922
299.239594	10646.089844
309.223602	23529.080078
311.238403	114588.0
313.25531	10378.009766
315.269287	24791.869141
317.285309	49736.820312
325.254303	64480.109375
327.269501	522265.6875
328.273407	55318.828125
329.25	13654.549805
329.284912	179549.09375
330.288086	25353.519531
341.249908	19972.050781
343.264709	599677.5
344.267914	63415.910156
345.280396	1206923.0
346.283386	133752.703125
347.295807	225240.796875
348.295013	13103.349609
353.249695	10388.959961
355.264801	264014.5
356.267487	24995.5
363.291901	34677.03125
365.30661	323419.59375
366.310486	31961.119141
373.276794	39730.96875
389.164612	13827.280273
389.270813	48391.460938
391.285706	12770290.0
392.289215	1450727.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126796
PEPMASS=391.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Deoxycholic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126796
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126796
SCANS=7185
102.1035	5642.899902
109.110199	6247.790039
112.2118	5566.459961
117.738098	5217.47998
117.771698	6311.819824
119.815903	5236.890137
120.998596	6160.660156
133.622299	6311.220215
139.825897	8487.290039
201.072006	16584.679688
201.285095	9997.790039
202.877106	14157.860352
245.184799	8990.269531
257.226715	12962.200195
286.992889	12585.469727
306.999512	27574.75
309.221893	10814.730469
311.238708	56252.28125
313.255005	9455.459961
317.286194	48310.820312
319.303802	12225.0
325.254913	84968.546875
327.270203	2323675.0
329.285889	2048292.0
343.265686	420924.5
345.280914	7665380.0
347.296814	1519453.0
353.252106	16797.099609
355.265503	2263406.0
363.291992	216650.0
365.307404	3130389.0
370.997589	9967.219727
371.259796	26494.0
373.276093	188733.203125
373.993988	11570.25
389.271515	108348.101562
391.287109	8133877.0
392.290314	4017933.0
393.438385	10781.139648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126797
PEPMASS=391.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Deoxycholic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126797
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126797
SCANS=7186
166.331696	7732.180176
173.505493	14088.709961
187.046906	7978.149902
201.285004	14494.919922
202.875305	15768.370117
204.607697	9871.80957
243.629196	9027.69043
286.993408	15958.419922
297.221405	8484.780273
306.999603	31199.460938
311.238495	54994.949219
313.254608	22790.529297
317.286011	43605.25
319.303009	17585.689453
325.219696	9848.099609
325.2547	85025.4375
327.270294	2432327.0
329.285889	2094238.0
343.265594	456081.6875
345.280914	7699955.0
347.296814	1452218.0
347.337097	24171.289062
348.156586	11024.700195
353.249298	18904.919922
355.265503	2261719.0
363.291901	189514.703125
365.307312	3246275.0
371.259399	20855.769531
373.276001	159906.59375
389.271606	117257.601562
391.287201	7216353.0
392.290314	3891332.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126798
PEPMASS=391.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Deoxycholic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126798
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126798
SCANS=7187
121.114304	6849.02002
152.889496	7056.470215
201.072495	16198.629883
201.2901	47965.160156
202.872101	44497.691406
207.119995	9720.910156
234.084702	9231.330078
257.226898	14459.480469
286.993286	19055.099609
307.000702	28996.460938
311.238312	48702.101562
313.257904	17226.609375
317.285889	61126.5
325.254486	89550.953125
327.270294	2416733.0
329.285889	2045552.0
343.265411	398656.59375
343.51651	17821.820312
345.280914	7590606.0
347.058289	18938.099609
347.296814	1608581.0
353.252808	17144.330078
355.265503	2274239.0
363.291901	215553.796875
365.307312	3090598.0
371.260712	35669.269531
373.276093	173717.703125
389.1651	21021.320312
389.271393	111701.101562
391.287109	7578829.0
392.290314	4107939.0
393.427307	26547.849609
394.437714	14329.889648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126799
PEPMASS=391.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Deoxycholic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126799
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126799
SCANS=7188
173.485992	10792.709961
201.072006	12517.360352
201.288895	21489.119141
202.874207	21384.289062
255.213806	10226.610352
286.99231	19257.970703
307.000305	38645.949219
309.223907	11336.730469
311.239502	49920.339844
313.254395	25165.5
317.286285	51738.839844
319.302399	12673.480469
325.254608	103377.703125
327.270294	2415729.0
329.285889	2091780.0
343.217407	14613.169922
343.265503	470711.1875
345.280914	7817984.0
347.296814	1420950.0
353.25119	16195.790039
355.265503	2288812.0
363.291809	182097.90625
365.307312	3279354.0
370.994507	8777.950195
371.260101	21889.310547
373.276306	170155.203125
389.161285	9320.879883
389.271515	101256.796875
391.287109	8339551.0
392.290314	4013414.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126800
PEPMASS=391.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Deoxycholic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126800
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126800
SCANS=7189
124.757004	5563.799805
181.776505	11934.129883
191.008301	8600.040039
201.071503	14475.30957
201.286804	24145.849609
202.875	23613.470703
286.991791	17603.789062
306.99939	31065.109375
309.223206	11692.259766
311.2388	50120.449219
313.256104	16548.859375
317.285492	47452.710938
325.254486	89535.546875
327.270203	2563671.0
329.285889	2153812.0
343.265503	452075.6875
343.510315	13650.94043
345.280914	7957042.0
347.296814	1445000.0
353.250092	21791.240234
355.265503	2335654.0
363.291901	179037.0
365.307312	3403882.0
370.998291	12904.209961
371.260895	24961.380859
373.276306	179387.0
381.887512	10394.200195
389.27121	105612.296875
391.287109	8057964.0
392.290314	4242762.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126801
PEPMASS=391.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3a,7a-Dihydroxycholanoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
INCHIAUX=RUDATBOHQWOJDD-BYRKYSOESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126801
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126801
SCANS=7190
108.544998	5707.740234
132.576294	5837.689941
138.479507	6908.680176
142.417206	7808.790039
163.880997	8824.889648
173.502701	15130.0
193.075607	8927.820312
201.071594	16032.0
201.289993	31440.839844
202.871796	32954.828125
286.991608	16893.560547
306.99939	40659.289062
325.255493	19307.470703
327.005615	10182.650391
327.269409	413805.3125
328.272186	23692.560547
329.285095	371116.5
330.288513	30200.300781
343.264801	53472.390625
345.279999	1157378.0
346.2836	71795.578125
347.295807	231389.5
348.298004	20467.519531
355.264404	346644.09375
356.269196	26048.960938
363.291504	31086.820312
365.306213	535432.625
366.309692	62641.019531
373.274292	60621.390625
389.269714	20577.279297
391.285706	282904.09375
392.289093	136270.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126802
PEPMASS=391.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=3a,7a-Dihydroxycholanoic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4[C@@]3(CC[C@H](C4)O)C)O)C
INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
INCHIAUX=RUDATBOHQWOJDD-BYRKYSOESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126802
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126802
SCANS=7191
116.494499	5521.009766
127.542198	7220.620117
166.110397	10007.44043
173.486603	10756.910156
202.872192	10155.230469
239.136093	8564.160156
284.543915	10833.30957
286.993195	22003.220703
306.99939	43286.46875
327.006012	10952.200195
327.269806	113795.5
327.312408	15530.75
329.286011	89338.546875
343.265594	19101.589844
345.281006	266050.3125
346.286713	26920.060547
347.297302	60741.109375
350.990204	9593.139648
355.2659	74943.8125
356.270203	13141.009766
363.292206	12038.44043
365.262695	12440.049805
365.307404	142748.09375
373.276886	32509.460938
391.287292	123671.203125
392.291504	19230.689453
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126803
PEPMASS=287.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Estriol - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)O)O
INCHI=InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
INCHIAUX=PROQIPRRNZUXQM-ZXXIGWHRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126803
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126803
SCANS=7192
58.005798	10265.400391
58.888599	16422.439453
59.013699	5216960.0
59.139198	12819.30957
70.259003	7818.779785
71.014099	8190.149902
71.432404	9582.419922
83.930801	43703.089844
88.409302	8496.759766
101.941399	25333.679688
116.995201	12139.480469
125.9412	55533.640625
126.949203	12736.910156
128.494797	8574.330078
141.972595	9011.469727
143.049896	12920.419922
143.951996	201551.90625
143.963593	16320.269531
145.065704	68704.539062
145.076904	20179.929688
146.073196	14510.450195
159.081299	16713.470703
161.962799	99034.726562
168.959595	22527.580078
171.081497	119331.5
178.403107	10020.0
178.544907	7956.529785
182.985703	10248.639648
183.081604	24885.439453
183.983398	13495.389648
185.962601	14871.469727
201.070999	19996.619141
201.286499	34427.621094
202.875595	33981.351562
203.973206	364605.1875
211.076996	14388.900391
211.114197	8088.189941
215.169495	7689.140137
227.973007	393936.0
228.980896	69911.796875
246.582397	11277.070312
255.138794	13096.389648
269.156189	11222.599609
275.445312	9335.549805
285.149597	14731.339844
287.165405	1978425.0
287.994385	92473.867188
288.16861	79843.382812
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126804
PEPMASS=607.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Diosmin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(=O)cc(oc4c3)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=GZSOSUNBTXMUFQ-YFAPSIMESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126804
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126804
SCANS=7193
61.988499	12744.980469
64.932198	7661.75
69.963501	7913.950195
74.486801	8316.389648
107.014099	9685.879883
123.601997	8217.019531
123.695	8039.919922
134.038498	9765.290039
151.003693	16190.969727
177.568405	8384.089844
201.072296	10343.780273
201.286697	13702.660156
202.875793	17206.330078
227.035995	13143.469727
255.030197	32615.359375
256.037903	65176.410156
264.312805	10637.080078
283.025208	11474.75
283.062592	10060.070312
284.032715	4835870.0
285.036102	226077.40625
297.041107	36580.128906
297.630707	9706.44043
299.056091	6204018.0
300.059601	278116.8125
365.391693	9624.030273
479.305206	8982.05957
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126805
PEPMASS=607.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Diosmin - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(=O)cc(oc4c3)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=GZSOSUNBTXMUFQ-YFAPSIMESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126805
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126805
SCANS=7194
53.175301	15335.429688
60.389	14813.509766
74.288696	14591.780273
137.276703	17761.630859
201.072006	34355.289062
201.288498	58203.808594
202.873199	38352.160156
235.395599	16239.290039
255.029907	21334.640625
256.037689	66331.5
283.025787	29026.189453
284.032715	6105708.0
285.036011	293892.5
297.040497	35498.839844
299.056	7978815.0
300.059387	359628.90625
341.063202	23290.589844
418.079803	22078.390625
607.165222	266620.8125
608.161621	30091.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126806
PEPMASS=607.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Diosmin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(=O)cc(oc4c3)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=GZSOSUNBTXMUFQ-YFAPSIMESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126806
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126806
SCANS=7195
201.072098	16244.950195
201.288498	51515.988281
202.873505	56281.039062
256.037811	24679.380859
284.032715	3747029.0
285.036102	162158.296875
297.633514	30985.689453
299.056091	13161830.0
300.059387	588453.375
300.488708	24257.75
341.067505	21156.800781
420.966003	19594.900391
421.019989	16878.029297
479.194214	12901.370117
572.348083	14961.150391
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126807
PEPMASS=607.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Diosmin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(=O)cc(oc4c3)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=GZSOSUNBTXMUFQ-YFAPSIMESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126807
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126807
SCANS=7196
201.072495	18588.169922
201.285995	46932.511719
202.857605	15478.169922
202.876602	48010.238281
211.162796	16541.740234
284.033112	2605501.0
285.036591	119890.796875
299.05661	9515979.0
300.024811	26812.550781
300.059998	399820.5
300.493713	15061.719727
421.151611	23571.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126808
PEPMASS=607.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Diosmin - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(=O)cc(oc4c3)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=GZSOSUNBTXMUFQ-YFAPSIMESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126808
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126808
SCANS=7197
173.505096	22592.439453
191.986404	13429.530273
201.070801	16939.380859
201.289307	67503.710938
202.873901	70052.632812
258.183807	13700.099609
284.033112	1690018.0
285.036896	97822.632812
297.631989	17221.689453
299.05661	6572941.0
300.059998	309051.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126809
PEPMASS=153.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=23UXW8136A - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)O
INCHI=InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3
INCHIAUX=XQDNFAMOIPNVES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126809
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126809
SCANS=7198
51.023899	177968.703125
52.404499	8071.75
53.438599	7728.220215
65.039703	81748.921875
67.018898	31652.310547
68.998199	48618.820312
69.0345	20870.929688
93.034599	50038.890625
95.013802	1784853.0
95.270103	9038.410156
96.960197	10809.75
108.021797	675775.875
109.029701	585034.875
123.008797	199874.203125
137.024506	367829.59375
138.032303	3535538.0
150.345398	8544.320312
153.055801	1447747.0
201.071793	10841.740234
201.288696	34098.960938
202.873001	34161.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126810
PEPMASS=153.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=23UXW8136A - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)O
INCHI=InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3
INCHIAUX=XQDNFAMOIPNVES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126810
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126810
SCANS=7199
51.0238	157174.203125
52.352699	7927.990234
53.003201	9883.009766
55.2971	8102.379883
55.638901	7811.669922
55.727001	7310.02002
62.930099	7919.77002
64.263702	7595.910156
65.039398	63012.640625
67.018799	22412.490234
68.998001	44365.898438
69.034401	17229.970703
83.128098	8398.639648
93.034302	46861.238281
95.013603	1420243.0
96.959602	9473.589844
106.655602	9484.459961
108.021599	476013.3125
109.029404	451313.0
123.000099	10178.790039
123.008499	133436.703125
129.403595	9509.769531
133.894302	9261.740234
137.024399	247022.703125
138.032104	2588606.0
143.7108	9811.879883
153.055695	1028369.0
201.072006	16177.30957
201.291794	24028.75
202.870605	26168.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126811
PEPMASS=153.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=23UXW8136A - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=COc1cc(cc(c1)OC)O
INCHI=InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3
INCHIAUX=XQDNFAMOIPNVES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126811
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126811
SCANS=7200
138.032196	1979589.0
153.056198	23549.310547
182.708801	9254.900391
201.071304	18927.550781
201.284103	11832.639648
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126812
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126812
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126812
SCANS=7201
53.273102	359687.5
65.039398	33712360.0
65.0438	6706632.0
65.045998	1338437.0
67.018898	902255.125
75.023697	3441359.0
93.0271	17065800.0
93.034302	498946400.0
93.041702	64674200.0
93.045197	18562230.0
137.024307	133639800.0
137.037292	10251800.0
137.043106	4132978.0
142.547394	403891.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126813
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126813
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126813
SCANS=7202
65.039398	38693648.0
65.0438	8078680.0
67.018898	1282633.0
75.023804	3714329.0
93.027199	19296780.0
93.034401	559246976.0
93.041702	71170512.0
93.045197	20461490.0
118.017502	541282.0
137.024399	131604200.0
137.037399	10240980.0
137.043198	4131400.0
144.216995	628456.875
160.932999	602260.375
173.498398	1635265.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126814
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126814
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126814
SCANS=7203
51.347099	545699.3125
55.391998	590683.0
56.581799	677815.8125
65.039398	35148080.0
65.0438	7152450.0
67.018997	844570.3125
75.023804	3557321.0
92.027	745467.3125
93.0271	17803600.0
93.034302	511539712.0
93.041702	65658020.0
93.045197	18700000.0
125.788597	624912.3125
137.024307	130936000.0
137.037292	9970091.0
137.043106	3950045.0
144.978897	589859.625
187.878998	594954.0
202.101593	307.769989
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126815
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126815
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126815
SCANS=7204
50.068298	514815.40625
55.0023	506448.90625
65.039398	24770460.0
65.0438	5087494.0
65.046097	994970.625
75.023697	1904338.0
93.0271	12229530.0
93.034302	387199488.0
93.041603	47412920.0
93.045097	14827210.0
137.0242	97371520.0
137.037201	7242723.0
137.043106	3251253.0
182.192505	481320.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126816
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126816
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126816
SCANS=7205
50.4897	375599.59375
56.901402	400050.1875
65.038399	14706460.0
65.042801	3317083.0
75.022598	2057509.0
93.025597	8745118.0
93.032799	243412096.0
93.040298	34666660.0
93.0439	9608769.0
137.022202	61594088.0
137.035202	5157084.0
137.041199	2223288.0
195.004303	435885.90625
202.075699	6047.600098
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126817
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126817
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126817
SCANS=7206
63.867699	113307.601562
93.0271	2735205.0
93.034302	80468568.0
93.041603	10137840.0
93.045097	2942098.0
137.024094	1156040.0
207.210999	135044.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126818
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126818
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126818
SCANS=7207
58.799702	420133.1875
59.9482	598438.3125
67.000999	453940.1875
69.132202	407572.09375
77.724297	388994.5
93.0271	4264453.0
93.034302	131232704.0
93.041702	16117060.0
93.045197	4920069.0
126.248596	382722.6875
137.024307	1729704.0
173.519897	922021.625
202.101196	546.26001
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126819
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126819
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126819
SCANS=7208
65.039299	79529904.0
65.043503	2619261.0
67.018501	2204967.0
75.023598	7042854.0
92.786697	2235588.0
93.034203	1204560000.0
93.282402	1978827.0
137.0242	199704192.0
201.288101	1560276.0
202.872406	1443782.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126820
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126820
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126820
SCANS=7209
54.556599	759479.8125
61.877399	869033.625
65.039299	82270088.0
67.018501	2601858.0
67.238197	707887.875
75.023598	7605413.0
75.748596	742032.625
82.166702	784390.1875
92.787003	1246199.0
93.034203	1263378048.0
93.282204	1290173.0
137.0242	223305104.0
148.9935	724398.3125
201.288696	874396.5
202.873001	798437.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126821
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126821
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126821
SCANS=7210
65.039299	86662016.0
67.0187	1915858.0
75.023697	10805290.0
79.861603	827257.125
92.027	1431650.0
92.787201	3380760.0
93.034203	1310179968.0
93.281998	2656672.0
137.0242	230415504.0
201.289505	1791159.0
202.872498	2032639.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126822
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126822
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126822
SCANS=7211
57.273899	763598.6875
65.039299	94623504.0
65.045303	2811822.0
67.0187	2154458.0
75.023598	10355770.0
92.786797	3245326.0
93.034203	1396516992.0
93.282402	3398597.0
94.465103	1060857.0
107.277397	909548.625
137.0242	243809200.0
199.487106	792696.375
201.070206	1345723.0
201.2883	2387755.0
202.874695	2109649.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126823
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicylic acid - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126823
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126823
SCANS=7212
50.952702	928143.8125
58.952702	936167.6875
65.039299	109769400.0
65.043503	3533821.0
67.0187	2563978.0
75.023697	11800990.0
75.249199	846587.3125
92.026199	1290070.0
92.787102	2879573.0
93.034103	1557193984.0
93.282303	2583589.0
137.0242	268146896.0
142.7901	989064.625
201.070694	1189292.0
201.2883	2041176.0
202.872803	1131363.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126824
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=Salicylic acid - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=c1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126824
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126824
SCANS=7213
51.429798	8653.179688
93.034203	10925610.0
137.024994	25851.050781
157.360199	10098.209961
201.072098	10710.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126825
PEPMASS=163.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=?-L-Fucopyranose - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O
INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1
INCHIAUX=SHZGCJCMOBCMKK-SXUWKVJYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126825
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126825
SCANS=7214
55.018799	11994.110352
55.9328	3100.159912
57.0345	5606.430176
59.013699	693598.6875
61.988201	6797.149902
71.013702	178136.40625
71.050102	10760.950195
73.029297	16211.0
79.019302	4207.430176
85.029297	21627.029297
89.0243	61537.839844
92.995598	6177.0
101.024101	3554.26001
109.029099	5130.600098
109.942101	5028.640137
116.9207	14722.769531
117.055603	28286.609375
118.9925	90471.609375
162.893005	8335.980469
201.070801	8480.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126826
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1773416 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126826
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126826
SCANS=7215
56.014	237784.796875
56.645699	274890.3125
67.144997	198845.796875
72.045303	660200.5
74.024498	104489104.0
74.029503	3383758.0
74.200897	230406.5
84.045303	1101819.0
116.1119	204552.5
122.049103	216903.59375
126.092598	870047.625
128.108093	6571201.0
172.0979	12488520.0
201.071106	447950.90625
201.289597	675749.125
202.872803	738083.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126827
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1773416 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126827
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126827
SCANS=7216
72.045197	859164.875
74.024498	107184800.0
74.029503	3642039.0
75.588303	188227.796875
84.045197	1216475.0
92.2603	194922.0
126.092598	819305.8125
128.108093	7429756.0
172.0979	12406080.0
176.516205	227963.40625
201.071503	249093.90625
201.290695	339727.5
202.872101	302865.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126828
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1773416 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126828
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126828
SCANS=7217
52.803699	263267.1875
57.9035	225720.5
72.045303	757326.875
74.024696	117508600.0
84.045303	1380307.0
110.097504	282417.1875
126.092598	926472.875
128.1082	9095177.0
155.561493	280332.8125
172.0979	12998790.0
173.504303	476180.3125
201.288406	754711.875
202.873993	741597.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126829
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1773416 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126829
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126829
SCANS=7218
72.045502	993888.625
74.024597	115794704.0
84.045303	1050460.0
90.046997	245405.0
91.457802	237725.5
110.097397	453985.0
126.092598	989143.3125
128.108093	8302796.0
172.097794	13213850.0
201.071106	564788.8125
201.289597	421453.1875
202.872894	544450.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126830
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1773416 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126830
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126830
SCANS=7219
63.362301	283078.40625
72.045197	824359.3125
74.024597	122370304.0
74.031998	3401416.0
75.0541	262522.59375
77.622704	310085.8125
84.045303	1583052.0
104.653198	257473.796875
126.092598	1022259.0
128.097702	330778.1875
128.108093	8039480.0
172.0979	14123940.0
201.070908	398118.6875
201.288406	558256.375
202.875	451043.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126831
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1773416 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126831
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126831
SCANS=7220
55.813702	96308.929688
71.770599	107913.398438
73.194199	112787.203125
73.8489	148111.5
74.024399	80828768.0
74.200401	132465.796875
79.443298	95793.648438
121.443703	97481.703125
128.098495	136884.796875
128.107895	1914942.0
154.087799	119353.796875
201.071304	268121.8125
201.2883	365679.59375
202.873703	380300.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126832
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1773416 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126832
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126832
SCANS=7221
73.849098	184877.5
74.024399	105328304.0
74.199898	176458.296875
128.107895	2361744.0
137.740494	159737.296875
186.214096	186355.59375
201.072098	445439.5
201.290695	773534.875
202.871399	710784.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126833
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1773416 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126833
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126833
SCANS=7222
55.048901	206103.296875
74.024399	129582800.0
128.108002	2877811.0
201.072098	446366.1875
201.288605	625285.0
201.611206	224207.59375
202.873795	637322.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126834
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1773416 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126834
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126834
SCANS=7223
60.880501	250473.0
74.024399	134777296.0
77.164497	261478.5
90.291199	255006.09375
91.834297	259008.5
98.244202	283506.59375
110.993599	280096.40625
128.107895	3303514.0
201.070908	434738.8125
201.287399	356072.8125
202.875595	472767.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126835
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1773416 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126835
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126835
SCANS=7224
62.142601	313411.90625
74.024399	175905600.0
81.184097	282464.0
90.758102	274340.6875
109.169601	295619.59375
114.934097	332224.09375
128.107895	4196295.0
201.070999	342121.8125
201.291306	710351.375
202.870804	836643.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126836
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1773416 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126836
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126836
SCANS=7225
52.1731	151639.796875
53.346001	141453.59375
72.045303	466695.5
74.019302	2412822.0
74.024498	69136880.0
74.0298	10386400.0
74.032303	2476690.0
75.022202	174375.296875
84.045197	742283.5
84.191597	161596.296875
126.0923	586580.5
128.107803	6086415.0
128.119797	490930.5
149.898605	180548.59375
156.402206	175079.59375
172.097794	13142730.0
172.116302	632908.875
173.518799	569298.375
206.302597	160722.296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126837
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1773416 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126837
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126837
SCANS=7226
50.822899	309901.90625
52.6367	310260.5
58.218601	304186.59375
72.045403	424691.0
74.019302	2893151.0
74.024498	83836272.0
74.0298	12008800.0
74.032303	3012614.0
74.104202	287107.0
78.593399	265267.09375
78.7407	296035.1875
84.045303	858259.8125
84.050697	337476.90625
93.713699	295882.0
96.632896	311556.3125
110.097099	448115.5
126.092598	557373.3125
128.107895	7901495.0
129.723297	319222.1875
148.731796	273669.90625
172.097794	18105910.0
173.519104	1049531.0
173.718307	298701.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126838
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1773416 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126838
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126838
SCANS=7227
61.3918	317849.0
74.019302	2415062.0
74.024498	74602544.0
74.0298	10473940.0
74.032303	2831902.0
84.045502	720406.125
105.014999	342573.09375
108.6679	322508.0
126.093102	678736.625
128.107895	6326373.0
167.810104	367029.8125
172.097794	15136050.0
173.518707	1245924.0
184.690704	381465.09375
202.101501	262.910004
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126839
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1773416 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126839
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126839
SCANS=7228
57.6348	284161.40625
74.019302	1926133.0
74.024498	53247140.0
74.0298	7855023.0
74.032303	1887339.0
84.0457	583221.5
94.281303	323034.59375
128.108002	4373648.0
155.614899	322263.90625
172.097794	10338960.0
199.236206	320648.5
202.113602	396794.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126840
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1773416 - 40.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126840
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126840
SCANS=7229
70.089996	251939.09375
71.155403	237767.703125
74.019203	1210121.0
74.024498	36245400.0
74.0298	5367357.0
74.032402	1199409.0
84.045403	307825.1875
89.317802	304223.8125
93.392799	352189.3125
97.066597	262712.09375
126.092499	308528.90625
128.107895	2849951.0
172.097794	7123843.0
173.521103	622240.3125
195.293198	290847.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126841
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1773416 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126841
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126841
SCANS=7230
51.148701	2980.169922
63.130402	3881.439941
74.019302	290619.6875
74.024498	8616874.0
74.029701	1337056.0
74.032303	322020.6875
75.516701	3599.459961
128.107895	228967.0
128.119705	17096.859375
138.502106	4418.689941
139.735397	4102.310059
154.087601	14667.269531
172.097794	3110273.0
172.116196	153626.703125
172.123901	98586.25
197.170898	3881.27002
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126842
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1773416 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126842
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126842
SCANS=7231
65.581703	192710.5
74.019402	3034258.0
74.024498	83085776.0
74.0298	12691460.0
74.032402	3037116.0
88.101898	208774.90625
128.108002	2441404.0
172.099197	269658.5
173.519196	645257.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00006126843
PEPMASS=172.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=BIRMINGHAM-UHPLC-MS-NEG
NAME=1773416 - 30.0 eV [M-H]-
PI=PI
DATACOLLECTOR=Data Collector
SMILES=CCCCCC(=O)NCC(=O)O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00006126843
USI=mzspec:GNPS:BIRMINGHAM-UHPLC-MS-NEG:accession:CCMSLIB00006126843
SCANS=7232
52.621498	413275.90625
58.9347	374796.90625
74.019402	2093489.0
74.024498	68016528.0
74.0298	11147870.0
74.032402	2740620.0
128.107895	2004547.0
173.521896	570794.3125
202.1017	395.420013
END IONS